Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224559/Gau-121400.inp" -scrdir="/scratch/7224559/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 121405. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r001.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.92199 -2.35452 -1.15553 6 2.1296 -1.64664 -0.34331 1 2.19577 -2.20358 0.5989 1 3.09876 -1.17669 -0.5363 6 1.04079 -0.57943 -0.26468 1 0.95017 -0.06012 -1.22704 6 -0.32604 -1.13075 0.16753 1 -0.33265 -1.24886 1.25906 1 -0.45225 -2.13487 -0.25885 6 -1.5404 -0.30806 -0.27804 1 -1.55249 -0.19945 -1.36694 6 -2.86314 -0.85316 0.24364 1 -2.87422 -0.86909 1.33909 1 -3.01056 -1.87787 -0.11543 1 -3.70122 -0.24134 -0.10456 8 1.36173 0.40452 0.73687 8 2.36141 1.30199 0.1853 1 1.80493 2.08679 0.01643 8 -1.44578 1.0715 0.24046 8 -0.86399 1.89547 -0.6126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0972 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0942 estimate D2E/DX2 ! ! R4 R(2,5) 1.5266 estimate D2E/DX2 ! ! R5 R(5,6) 1.0973 estimate D2E/DX2 ! ! R6 R(5,7) 1.5359 estimate D2E/DX2 ! ! R7 R(5,16) 1.4402 estimate D2E/DX2 ! ! R8 R(7,8) 1.0979 estimate D2E/DX2 ! ! R9 R(7,9) 1.0982 estimate D2E/DX2 ! ! R10 R(7,10) 1.533 estimate D2E/DX2 ! ! R11 R(10,11) 1.0944 estimate D2E/DX2 ! ! R12 R(10,12) 1.5228 estimate D2E/DX2 ! ! R13 R(10,19) 1.4768 estimate D2E/DX2 ! ! R14 R(12,13) 1.0956 estimate D2E/DX2 ! ! R15 R(12,14) 1.0958 estimate D2E/DX2 ! ! R16 R(12,15) 1.0945 estimate D2E/DX2 ! ! R17 R(16,17) 1.4523 estimate D2E/DX2 ! ! R18 R(17,18) 0.9768 estimate D2E/DX2 ! ! R19 R(19,20) 1.321 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.6514 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3074 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.7432 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4357 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7225 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.91 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.155 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.4698 estimate D2E/DX2 ! ! A9 A(2,5,16) 110.7615 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0714 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7567 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.3505 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8894 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.7376 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.5014 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.6753 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.9942 estimate D2E/DX2 ! ! A18 A(9,7,10) 106.6663 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.5615 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.3544 estimate D2E/DX2 ! ! A21 A(7,10,19) 110.3962 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.5184 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.9118 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.6503 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.8861 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8374 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.8568 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.2206 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.5702 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.3903 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.1482 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.7891 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.5914 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -56.7338 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 67.1777 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.8494 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -177.3251 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -53.4137 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.5593 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 62.8973 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -173.1912 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.2183 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 80.1389 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -35.7305 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -155.555 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -155.9041 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 88.2265 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -31.598 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -40.5233 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -156.3928 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 83.7828 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 77.7244 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -42.8277 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -159.8213 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 57.2627 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -176.6733 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -58.3761 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -179.009 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -52.945 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 65.3522 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -63.6892 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 62.3748 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -179.3281 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 59.7792 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -59.7876 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -179.5469 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -174.667 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 65.7661 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -53.9932 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -61.2313 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 179.2019 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 59.4426 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 92.6273 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -26.5018 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -144.4585 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 105.4067 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.921985 -2.354515 -1.155527 2 6 0 2.129600 -1.646636 -0.343314 3 1 0 2.195765 -2.203580 0.598897 4 1 0 3.098763 -1.176691 -0.536298 5 6 0 1.040788 -0.579429 -0.264675 6 1 0 0.950169 -0.060120 -1.227044 7 6 0 -0.326036 -1.130747 0.167532 8 1 0 -0.332649 -1.248859 1.259056 9 1 0 -0.452251 -2.134867 -0.258850 10 6 0 -1.540403 -0.308064 -0.278038 11 1 0 -1.552487 -0.199448 -1.366944 12 6 0 -2.863143 -0.853163 0.243639 13 1 0 -2.874220 -0.869094 1.339086 14 1 0 -3.010562 -1.877872 -0.115425 15 1 0 -3.701216 -0.241340 -0.104555 16 8 0 1.361726 0.404518 0.736872 17 8 0 2.361407 1.301988 0.185302 18 1 0 1.804927 2.086795 0.016428 19 8 0 -1.445776 1.071502 0.240463 20 8 0 -0.863989 1.895471 -0.612597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.097218 0.000000 3 H 1.782061 1.096506 0.000000 4 H 1.776378 1.094243 1.777238 0.000000 5 C 2.172799 1.526639 2.172003 2.160038 0.000000 6 H 2.492747 2.165426 3.078959 2.517999 1.097291 7 C 2.881266 2.560713 2.774261 3.496675 1.535891 8 H 3.483685 2.964538 2.782118 3.873383 2.157828 9 H 2.547405 2.628965 2.784320 3.688466 2.156058 10 C 4.116562 3.907040 4.280298 4.726846 2.595451 11 H 4.094016 4.086556 4.682998 4.824842 2.843318 12 C 5.206647 5.089361 5.248084 6.021403 3.946390 13 H 5.606528 5.336034 5.294665 6.268031 4.240665 14 H 5.063499 5.150405 5.265186 6.163817 4.256955 15 H 6.098397 6.002523 6.254568 6.877572 4.756737 16 O 3.392245 2.442062 2.741684 2.671794 1.440225 17 O 3.919302 3.004589 3.533766 2.684818 2.342273 18 H 4.594825 3.764749 4.347337 3.553851 2.787773 19 O 5.002819 4.529060 4.910749 5.129382 3.027167 20 O 5.110656 4.645494 5.256618 5.014719 3.142349 6 7 8 9 10 6 H 0.000000 7 C 2.172506 0.000000 8 H 3.039641 1.097916 0.000000 9 H 2.684913 1.098175 1.761634 0.000000 10 C 2.676759 1.532980 2.169429 2.126418 0.000000 11 H 2.510433 2.173963 3.079796 2.486813 1.094376 12 C 4.163313 2.553381 2.755185 2.776267 1.522800 13 H 4.676047 2.816779 2.571033 3.165678 2.170003 14 H 4.497478 2.800882 3.075073 2.575184 2.156875 15 H 4.788340 3.500988 3.771177 3.763645 2.168793 16 O 2.059668 2.351537 2.424302 3.275737 3.155973 17 O 2.416951 3.625033 3.862345 4.463845 4.246301 18 H 2.624134 3.862177 4.152101 4.795108 4.124717 19 O 3.028976 2.471647 2.767789 3.393701 1.476821 20 O 2.737344 3.171118 3.697596 4.066730 2.329170 11 12 13 14 15 11 H 0.000000 12 C 2.176957 0.000000 13 H 3.085126 1.095619 0.000000 14 H 2.551351 1.095759 1.775338 0.000000 15 H 2.492472 1.094501 1.778229 1.776333 0.000000 16 O 3.644647 4.435601 4.464077 5.005259 5.172863 17 O 4.470162 5.651902 5.784168 6.249800 6.262689 18 H 4.291020 5.521400 5.690441 6.238983 5.979336 19 O 2.051940 2.390246 2.648271 3.357681 2.632414 20 O 2.330612 3.504960 3.936104 4.369562 3.588025 16 17 18 19 20 16 O 0.000000 17 O 1.452255 0.000000 18 H 1.882956 0.976786 0.000000 19 O 2.928030 3.814552 3.412929 0.000000 20 O 2.999636 3.375210 2.748707 1.321027 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.921985 -2.354515 1.155527 2 6 0 -2.129600 -1.646636 0.343314 3 1 0 -2.195765 -2.203580 -0.598897 4 1 0 -3.098763 -1.176691 0.536298 5 6 0 -1.040788 -0.579429 0.264675 6 1 0 -0.950169 -0.060120 1.227044 7 6 0 0.326036 -1.130747 -0.167532 8 1 0 0.332649 -1.248859 -1.259056 9 1 0 0.452251 -2.134867 0.258850 10 6 0 1.540403 -0.308064 0.278038 11 1 0 1.552487 -0.199448 1.366944 12 6 0 2.863143 -0.853163 -0.243639 13 1 0 2.874220 -0.869094 -1.339086 14 1 0 3.010562 -1.877872 0.115425 15 1 0 3.701216 -0.241340 0.104555 16 8 0 -1.361726 0.404518 -0.736872 17 8 0 -2.361407 1.301988 -0.185302 18 1 0 -1.804927 2.086795 -0.016428 19 8 0 1.445776 1.071502 -0.240463 20 8 0 0.863989 1.895471 0.612597 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2701172 1.1344486 0.8289045 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 500.4640890645 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 = 500.4523202787 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-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) = -497.862078818 A.U. after 19 cycles NFock= 19 Conv=0.67D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37438 -19.32647 -19.30834 -19.30549 -10.36826 Alpha occ. eigenvalues -- -10.35046 -10.31022 -10.30144 -10.28120 -1.29471 Alpha occ. eigenvalues -- -1.21680 -1.01775 -0.99267 -0.88911 -0.85035 Alpha occ. eigenvalues -- -0.80406 -0.71634 -0.69276 -0.63084 -0.60908 Alpha occ. eigenvalues -- -0.60565 -0.57729 -0.57202 -0.54177 -0.51334 Alpha occ. eigenvalues -- -0.51161 -0.50220 -0.49288 -0.48664 -0.48229 Alpha occ. eigenvalues -- -0.45259 -0.44693 -0.42429 -0.38477 -0.37196 Alpha occ. eigenvalues -- -0.36994 -0.35340 Alpha virt. eigenvalues -- 0.02586 0.03493 0.03623 0.04321 0.05270 Alpha virt. eigenvalues -- 0.05496 0.05629 0.06351 0.07440 0.07935 Alpha virt. eigenvalues -- 0.08086 0.09512 0.09878 0.10412 0.11019 Alpha virt. eigenvalues -- 0.11595 0.11722 0.12523 0.12826 0.13257 Alpha virt. eigenvalues -- 0.13541 0.13916 0.14162 0.14493 0.14857 Alpha virt. eigenvalues -- 0.15193 0.15660 0.16298 0.17302 0.17803 Alpha virt. eigenvalues -- 0.18276 0.19018 0.19603 0.19727 0.20499 Alpha virt. eigenvalues -- 0.20948 0.21476 0.21626 0.22053 0.22883 Alpha virt. eigenvalues -- 0.23266 0.23628 0.23834 0.24494 0.24719 Alpha virt. eigenvalues -- 0.25502 0.26840 0.27321 0.27635 0.27831 Alpha virt. eigenvalues -- 0.28022 0.28723 0.28914 0.30053 0.30505 Alpha virt. eigenvalues -- 0.30755 0.31556 0.31915 0.32300 0.33092 Alpha virt. eigenvalues -- 0.33405 0.33707 0.34446 0.35182 0.35454 Alpha virt. eigenvalues -- 0.35802 0.36680 0.36816 0.37019 0.37609 Alpha virt. eigenvalues -- 0.38056 0.38467 0.39029 0.40205 0.40382 Alpha virt. eigenvalues -- 0.40820 0.40925 0.41464 0.41684 0.42087 Alpha virt. eigenvalues -- 0.42881 0.43007 0.43208 0.43621 0.44392 Alpha virt. eigenvalues -- 0.45047 0.45250 0.45822 0.46265 0.46975 Alpha virt. eigenvalues -- 0.47116 0.47739 0.48356 0.48579 0.49308 Alpha virt. eigenvalues -- 0.50128 0.50296 0.51051 0.51606 0.52023 Alpha virt. eigenvalues -- 0.52757 0.52810 0.53516 0.54051 0.54246 Alpha virt. eigenvalues -- 0.54767 0.55505 0.56517 0.56691 0.57604 Alpha virt. eigenvalues -- 0.58375 0.58590 0.59694 0.60457 0.60809 Alpha virt. eigenvalues -- 0.61654 0.61885 0.63350 0.63926 0.64516 Alpha virt. eigenvalues -- 0.65004 0.65483 0.66658 0.67945 0.68632 Alpha virt. eigenvalues -- 0.70027 0.70823 0.71899 0.72538 0.73089 Alpha virt. eigenvalues -- 0.73964 0.74419 0.74823 0.75720 0.75758 Alpha virt. eigenvalues -- 0.76286 0.77023 0.77907 0.79155 0.79479 Alpha virt. eigenvalues -- 0.80300 0.80641 0.81214 0.81978 0.82483 Alpha virt. eigenvalues -- 0.83068 0.83332 0.84000 0.84390 0.85817 Alpha virt. eigenvalues -- 0.86520 0.86991 0.87678 0.87954 0.89034 Alpha virt. eigenvalues -- 0.89385 0.90075 0.90867 0.91018 0.91837 Alpha virt. eigenvalues -- 0.92326 0.92961 0.93407 0.93951 0.95117 Alpha virt. eigenvalues -- 0.95196 0.95585 0.96138 0.97360 0.97807 Alpha virt. eigenvalues -- 0.98985 0.99390 0.99981 1.00140 1.01233 Alpha virt. eigenvalues -- 1.01602 1.01990 1.02757 1.03269 1.03520 Alpha virt. eigenvalues -- 1.04207 1.05143 1.05512 1.05980 1.07688 Alpha virt. eigenvalues -- 1.08021 1.08328 1.08781 1.09158 1.10136 Alpha virt. eigenvalues -- 1.10665 1.11559 1.12199 1.12980 1.13481 Alpha virt. eigenvalues -- 1.14552 1.15384 1.15883 1.16352 1.16999 Alpha virt. eigenvalues -- 1.17353 1.18285 1.19312 1.19669 1.20191 Alpha virt. eigenvalues -- 1.22028 1.23091 1.23419 1.24531 1.25033 Alpha virt. eigenvalues -- 1.25254 1.25906 1.26358 1.27233 1.29031 Alpha virt. eigenvalues -- 1.29736 1.30402 1.30873 1.31599 1.32439 Alpha virt. eigenvalues -- 1.33131 1.33982 1.34640 1.35195 1.36387 Alpha virt. eigenvalues -- 1.36931 1.38218 1.39069 1.41092 1.41227 Alpha virt. eigenvalues -- 1.41965 1.43947 1.44285 1.44706 1.45380 Alpha virt. eigenvalues -- 1.45702 1.47159 1.47954 1.48341 1.50198 Alpha virt. eigenvalues -- 1.50900 1.51229 1.52147 1.53356 1.53794 Alpha virt. eigenvalues -- 1.54167 1.54485 1.55694 1.56415 1.57148 Alpha virt. eigenvalues -- 1.57523 1.57885 1.58883 1.59017 1.59691 Alpha virt. eigenvalues -- 1.60860 1.61113 1.61600 1.62146 1.62766 Alpha virt. eigenvalues -- 1.63462 1.64171 1.64507 1.65843 1.66552 Alpha virt. eigenvalues -- 1.67096 1.68372 1.69379 1.70531 1.71217 Alpha virt. eigenvalues -- 1.72012 1.72601 1.73238 1.74075 1.74757 Alpha virt. eigenvalues -- 1.76483 1.77231 1.77903 1.79025 1.79317 Alpha virt. eigenvalues -- 1.80461 1.81010 1.82790 1.83200 1.83954 Alpha virt. eigenvalues -- 1.84462 1.86394 1.86525 1.87043 1.87660 Alpha virt. eigenvalues -- 1.88958 1.89851 1.90769 1.92943 1.93652 Alpha virt. eigenvalues -- 1.94106 1.95019 1.95177 1.97349 1.98810 Alpha virt. eigenvalues -- 2.00126 2.00974 2.01658 2.03694 2.04607 Alpha virt. eigenvalues -- 2.05103 2.06102 2.07049 2.07756 2.09032 Alpha virt. eigenvalues -- 2.10191 2.11352 2.11754 2.12618 2.13655 Alpha virt. eigenvalues -- 2.14383 2.15029 2.16042 2.16899 2.18014 Alpha virt. eigenvalues -- 2.18883 2.19439 2.20351 2.21371 2.22802 Alpha virt. eigenvalues -- 2.23464 2.25856 2.26736 2.28066 2.30141 Alpha virt. eigenvalues -- 2.31609 2.31977 2.32486 2.34886 2.36304 Alpha virt. eigenvalues -- 2.37463 2.39177 2.40348 2.41303 2.42077 Alpha virt. eigenvalues -- 2.43216 2.45507 2.45538 2.46398 2.47184 Alpha virt. eigenvalues -- 2.48756 2.50785 2.51627 2.54071 2.54777 Alpha virt. eigenvalues -- 2.56304 2.59396 2.60380 2.62681 2.64130 Alpha virt. eigenvalues -- 2.65639 2.66163 2.67521 2.70273 2.71589 Alpha virt. eigenvalues -- 2.72562 2.73147 2.76332 2.77612 2.78064 Alpha virt. eigenvalues -- 2.81200 2.86030 2.87284 2.87728 2.88284 Alpha virt. eigenvalues -- 2.92070 2.93225 2.94014 2.96029 2.97237 Alpha virt. eigenvalues -- 2.98099 3.03167 3.04564 3.07294 3.09282 Alpha virt. eigenvalues -- 3.09890 3.13018 3.15202 3.17157 3.18086 Alpha virt. eigenvalues -- 3.20320 3.23264 3.24077 3.25611 3.26211 Alpha virt. eigenvalues -- 3.26976 3.28188 3.30299 3.31515 3.32955 Alpha virt. eigenvalues -- 3.34335 3.35495 3.38814 3.39792 3.42014 Alpha virt. eigenvalues -- 3.42816 3.43510 3.45627 3.46079 3.47253 Alpha virt. eigenvalues -- 3.48019 3.49305 3.49453 3.50908 3.52367 Alpha virt. eigenvalues -- 3.54076 3.55316 3.56998 3.58739 3.60092 Alpha virt. eigenvalues -- 3.60267 3.60551 3.62694 3.63511 3.64227 Alpha virt. eigenvalues -- 3.65025 3.67603 3.69137 3.70391 3.71098 Alpha virt. eigenvalues -- 3.72567 3.73897 3.74580 3.74630 3.76831 Alpha virt. eigenvalues -- 3.79263 3.79885 3.83192 3.85101 3.86012 Alpha virt. eigenvalues -- 3.86351 3.87849 3.88095 3.90067 3.92595 Alpha virt. eigenvalues -- 3.94479 3.96630 3.97313 3.97526 3.98929 Alpha virt. eigenvalues -- 4.00179 4.01043 4.01360 4.02920 4.03768 Alpha virt. eigenvalues -- 4.05665 4.06793 4.09184 4.09493 4.11074 Alpha virt. eigenvalues -- 4.12125 4.12484 4.14716 4.15837 4.16349 Alpha virt. eigenvalues -- 4.18494 4.18939 4.20420 4.22238 4.23888 Alpha virt. eigenvalues -- 4.25554 4.28036 4.28802 4.31417 4.32506 Alpha virt. eigenvalues -- 4.33727 4.36012 4.36268 4.38521 4.39874 Alpha virt. eigenvalues -- 4.40880 4.42500 4.44579 4.46903 4.48193 Alpha virt. eigenvalues -- 4.49376 4.50414 4.52343 4.54954 4.55367 Alpha virt. eigenvalues -- 4.57099 4.57356 4.58925 4.59655 4.59850 Alpha virt. eigenvalues -- 4.61483 4.63796 4.63972 4.65916 4.67853 Alpha virt. eigenvalues -- 4.68149 4.71095 4.71734 4.74413 4.76260 Alpha virt. eigenvalues -- 4.77672 4.81358 4.82295 4.83218 4.87054 Alpha virt. eigenvalues -- 4.88829 4.89246 4.92939 4.94134 4.96760 Alpha virt. eigenvalues -- 4.97816 4.98602 5.00180 5.01785 5.02187 Alpha virt. eigenvalues -- 5.02583 5.03549 5.06065 5.09003 5.10659 Alpha virt. eigenvalues -- 5.13115 5.14165 5.14628 5.16136 5.18063 Alpha virt. eigenvalues -- 5.18502 5.19199 5.20031 5.21199 5.23354 Alpha virt. eigenvalues -- 5.23741 5.25219 5.28154 5.29648 5.31398 Alpha virt. eigenvalues -- 5.36101 5.38066 5.40336 5.42639 5.46512 Alpha virt. eigenvalues -- 5.48631 5.49647 5.52032 5.52741 5.56556 Alpha virt. eigenvalues -- 5.59081 5.59317 5.63249 5.64784 5.69581 Alpha virt. eigenvalues -- 5.74371 5.76547 5.79685 5.83885 5.84896 Alpha virt. eigenvalues -- 5.88068 5.88327 5.90539 5.91255 5.93756 Alpha virt. eigenvalues -- 5.94324 5.97336 6.03450 6.05330 6.10294 Alpha virt. eigenvalues -- 6.14252 6.21686 6.22837 6.26069 6.28961 Alpha virt. eigenvalues -- 6.30171 6.32139 6.35588 6.38042 6.44416 Alpha virt. eigenvalues -- 6.46719 6.48775 6.49146 6.50451 6.54824 Alpha virt. eigenvalues -- 6.56083 6.56602 6.57996 6.60488 6.63668 Alpha virt. eigenvalues -- 6.66574 6.67627 6.70779 6.72503 6.75946 Alpha virt. eigenvalues -- 6.80134 6.81714 6.82991 6.88517 6.89490 Alpha virt. eigenvalues -- 6.92129 6.96038 6.97647 6.98593 7.00713 Alpha virt. eigenvalues -- 7.04281 7.07547 7.11590 7.13375 7.15623 Alpha virt. eigenvalues -- 7.17823 7.20070 7.24156 7.27345 7.35013 Alpha virt. eigenvalues -- 7.37189 7.44610 7.47388 7.60203 7.68505 Alpha virt. eigenvalues -- 7.78530 7.80242 7.88125 8.16655 8.31336 Alpha virt. eigenvalues -- 8.32007 13.63379 14.89296 15.03867 15.37219 Alpha virt. eigenvalues -- 17.17134 17.27310 17.73857 18.13392 18.82884 Beta occ. eigenvalues -- -19.36514 -19.30988 -19.30837 -19.30545 -10.36857 Beta occ. eigenvalues -- -10.35047 -10.30994 -10.30136 -10.28118 -1.26592 Beta occ. eigenvalues -- -1.21671 -1.01671 -0.96763 -0.87817 -0.84350 Beta occ. eigenvalues -- -0.80338 -0.71182 -0.69156 -0.62310 -0.60117 Beta occ. eigenvalues -- -0.58325 -0.57562 -0.55889 -0.52219 -0.51053 Beta occ. eigenvalues -- -0.50266 -0.49266 -0.48834 -0.48539 -0.47150 Beta occ. eigenvalues -- -0.45098 -0.43320 -0.42309 -0.38322 -0.35539 Beta occ. eigenvalues -- -0.35260 Beta virt. eigenvalues -- -0.03816 0.02600 0.03495 0.03652 0.04317 Beta virt. eigenvalues -- 0.05275 0.05545 0.05628 0.06344 0.07433 Beta virt. eigenvalues -- 0.07946 0.08092 0.09561 0.09918 0.10434 Beta virt. eigenvalues -- 0.11061 0.11598 0.11822 0.12600 0.12907 Beta virt. eigenvalues -- 0.13296 0.13739 0.13984 0.14206 0.14545 Beta virt. eigenvalues -- 0.14953 0.15310 0.15678 0.16309 0.17429 Beta virt. eigenvalues -- 0.17904 0.18386 0.19044 0.19631 0.19779 Beta virt. eigenvalues -- 0.20668 0.21020 0.21516 0.21909 0.22211 Beta virt. eigenvalues -- 0.23160 0.23323 0.23736 0.23958 0.24551 Beta virt. eigenvalues -- 0.24800 0.25591 0.26952 0.27380 0.27736 Beta virt. eigenvalues -- 0.27841 0.28092 0.28795 0.29028 0.30063 Beta virt. eigenvalues -- 0.30525 0.30872 0.31621 0.31931 0.32356 Beta virt. eigenvalues -- 0.33137 0.33513 0.33756 0.34460 0.35187 Beta virt. eigenvalues -- 0.35478 0.35869 0.36689 0.36875 0.37081 Beta virt. eigenvalues -- 0.37636 0.38084 0.38510 0.39064 0.40241 Beta virt. eigenvalues -- 0.40481 0.40899 0.40947 0.41504 0.41724 Beta virt. eigenvalues -- 0.42161 0.42881 0.43017 0.43248 0.43637 Beta virt. eigenvalues -- 0.44423 0.45102 0.45285 0.45856 0.46284 Beta virt. eigenvalues -- 0.46988 0.47188 0.47752 0.48363 0.48607 Beta virt. eigenvalues -- 0.49377 0.50168 0.50343 0.51110 0.51636 Beta virt. eigenvalues -- 0.52050 0.52776 0.52818 0.53535 0.54075 Beta virt. eigenvalues -- 0.54292 0.54830 0.55519 0.56620 0.56743 Beta virt. eigenvalues -- 0.57632 0.58388 0.58657 0.59738 0.60487 Beta virt. eigenvalues -- 0.60972 0.61681 0.61909 0.63387 0.64062 Beta virt. eigenvalues -- 0.64556 0.65013 0.65511 0.66722 0.68001 Beta virt. eigenvalues -- 0.68645 0.70095 0.71027 0.71958 0.72609 Beta virt. eigenvalues -- 0.73158 0.74033 0.74426 0.74842 0.75741 Beta virt. eigenvalues -- 0.75842 0.76326 0.77176 0.77975 0.79236 Beta virt. eigenvalues -- 0.79512 0.80415 0.80844 0.81284 0.81996 Beta virt. eigenvalues -- 0.82507 0.83119 0.83355 0.84109 0.84425 Beta virt. eigenvalues -- 0.85992 0.86607 0.87051 0.87715 0.87987 Beta virt. eigenvalues -- 0.89192 0.89465 0.90111 0.90920 0.91065 Beta virt. eigenvalues -- 0.91855 0.92366 0.92977 0.93573 0.94038 Beta virt. eigenvalues -- 0.95147 0.95238 0.95725 0.96191 0.97504 Beta virt. eigenvalues -- 0.97884 0.99089 0.99497 0.99993 1.00162 Beta virt. eigenvalues -- 1.01314 1.01699 1.02015 1.02793 1.03324 Beta virt. eigenvalues -- 1.03539 1.04220 1.05194 1.05613 1.06016 Beta virt. eigenvalues -- 1.07917 1.08073 1.08398 1.08901 1.09212 Beta virt. eigenvalues -- 1.10147 1.10756 1.11607 1.12260 1.13062 Beta virt. eigenvalues -- 1.13558 1.14615 1.15427 1.15935 1.16426 Beta virt. eigenvalues -- 1.17046 1.17387 1.18336 1.19364 1.19733 Beta virt. eigenvalues -- 1.20244 1.22071 1.23155 1.23474 1.24571 Beta virt. eigenvalues -- 1.25209 1.25282 1.25951 1.26403 1.27410 Beta virt. eigenvalues -- 1.29179 1.29832 1.30528 1.30939 1.31756 Beta virt. eigenvalues -- 1.32560 1.33287 1.34034 1.34663 1.35274 Beta virt. eigenvalues -- 1.36521 1.37011 1.38287 1.39132 1.41151 Beta virt. eigenvalues -- 1.41274 1.42046 1.43999 1.44341 1.44876 Beta virt. eigenvalues -- 1.45442 1.45737 1.47253 1.48020 1.48454 Beta virt. eigenvalues -- 1.50262 1.50971 1.51255 1.52184 1.53447 Beta virt. eigenvalues -- 1.53874 1.54248 1.54512 1.55763 1.56483 Beta virt. eigenvalues -- 1.57226 1.57559 1.57933 1.58931 1.59041 Beta virt. eigenvalues -- 1.59746 1.60956 1.61159 1.61670 1.62205 Beta virt. eigenvalues -- 1.62792 1.63504 1.64214 1.64552 1.65903 Beta virt. eigenvalues -- 1.66722 1.67134 1.68426 1.69410 1.70572 Beta virt. eigenvalues -- 1.71279 1.72063 1.72665 1.73369 1.74112 Beta virt. eigenvalues -- 1.74819 1.76596 1.77352 1.77965 1.79108 Beta virt. eigenvalues -- 1.79415 1.80515 1.81092 1.82874 1.83286 Beta virt. eigenvalues -- 1.83990 1.84557 1.86450 1.86695 1.87128 Beta virt. eigenvalues -- 1.87780 1.89066 1.90083 1.90816 1.93012 Beta virt. eigenvalues -- 1.93708 1.94201 1.95076 1.95393 1.97421 Beta virt. eigenvalues -- 1.98899 2.00444 2.01036 2.01720 2.04023 Beta virt. eigenvalues -- 2.04805 2.05432 2.06184 2.07326 2.07945 Beta virt. eigenvalues -- 2.09164 2.10232 2.11564 2.11889 2.12894 Beta virt. eigenvalues -- 2.13854 2.14631 2.15401 2.16403 2.17190 Beta virt. eigenvalues -- 2.18193 2.19267 2.20113 2.20671 2.21997 Beta virt. eigenvalues -- 2.23021 2.23659 2.26323 2.27046 2.28296 Beta virt. eigenvalues -- 2.30416 2.31849 2.32188 2.32792 2.35143 Beta virt. eigenvalues -- 2.37000 2.37689 2.39489 2.40515 2.41503 Beta virt. eigenvalues -- 2.42380 2.43650 2.45693 2.45813 2.46680 Beta virt. eigenvalues -- 2.47458 2.49035 2.50986 2.51977 2.54340 Beta virt. eigenvalues -- 2.54936 2.56709 2.59775 2.60574 2.62856 Beta virt. eigenvalues -- 2.64442 2.65865 2.66338 2.67697 2.70417 Beta virt. eigenvalues -- 2.71742 2.72814 2.73389 2.76646 2.77945 Beta virt. eigenvalues -- 2.78335 2.81659 2.86348 2.87735 2.88102 Beta virt. eigenvalues -- 2.88641 2.92161 2.93473 2.94194 2.96240 Beta virt. eigenvalues -- 2.97400 2.98326 3.03488 3.04759 3.07437 Beta virt. eigenvalues -- 3.09584 3.10236 3.13144 3.15287 3.17222 Beta virt. eigenvalues -- 3.18149 3.20502 3.23449 3.24209 3.25949 Beta virt. eigenvalues -- 3.26405 3.27387 3.28347 3.30468 3.31733 Beta virt. eigenvalues -- 3.33654 3.34378 3.36015 3.38899 3.40087 Beta virt. eigenvalues -- 3.42100 3.42869 3.43635 3.45747 3.46106 Beta virt. eigenvalues -- 3.47330 3.48083 3.49373 3.49543 3.50958 Beta virt. eigenvalues -- 3.52444 3.54106 3.55383 3.57041 3.58773 Beta virt. eigenvalues -- 3.60150 3.60426 3.60598 3.62774 3.63575 Beta virt. eigenvalues -- 3.64338 3.65111 3.67632 3.69195 3.70421 Beta virt. eigenvalues -- 3.71275 3.72609 3.73938 3.74626 3.74673 Beta virt. eigenvalues -- 3.76868 3.79288 3.79922 3.83258 3.85169 Beta virt. eigenvalues -- 3.86059 3.86385 3.87911 3.88119 3.90113 Beta virt. eigenvalues -- 3.92685 3.94634 3.96717 3.97338 3.97622 Beta virt. eigenvalues -- 3.98997 4.00288 4.01085 4.01422 4.02960 Beta virt. eigenvalues -- 4.03891 4.05799 4.06873 4.09244 4.09526 Beta virt. eigenvalues -- 4.11146 4.12161 4.12572 4.14768 4.15900 Beta virt. eigenvalues -- 4.16404 4.18576 4.19062 4.20476 4.22388 Beta virt. eigenvalues -- 4.23970 4.25695 4.28096 4.28907 4.31642 Beta virt. eigenvalues -- 4.32643 4.33806 4.36175 4.36304 4.38579 Beta virt. eigenvalues -- 4.40215 4.40964 4.42601 4.45319 4.47563 Beta virt. eigenvalues -- 4.48565 4.49800 4.50475 4.52503 4.55207 Beta virt. eigenvalues -- 4.55440 4.57205 4.57423 4.59219 4.59700 Beta virt. eigenvalues -- 4.60180 4.61722 4.63899 4.64282 4.66391 Beta virt. eigenvalues -- 4.68050 4.69035 4.71148 4.72466 4.74575 Beta virt. eigenvalues -- 4.76730 4.77905 4.81729 4.82712 4.83456 Beta virt. eigenvalues -- 4.87140 4.88949 4.89537 4.92957 4.94196 Beta virt. eigenvalues -- 4.96916 4.97952 4.98640 5.00439 5.01847 Beta virt. eigenvalues -- 5.02262 5.02642 5.03656 5.06216 5.09087 Beta virt. eigenvalues -- 5.10739 5.13168 5.14197 5.14728 5.16222 Beta virt. eigenvalues -- 5.18117 5.18533 5.19246 5.20056 5.21232 Beta virt. eigenvalues -- 5.23413 5.23780 5.25265 5.28273 5.29683 Beta virt. eigenvalues -- 5.31459 5.36137 5.38121 5.40368 5.42744 Beta virt. eigenvalues -- 5.46547 5.48666 5.49688 5.52095 5.52801 Beta virt. eigenvalues -- 5.56664 5.59120 5.59514 5.63305 5.64867 Beta virt. eigenvalues -- 5.69656 5.74805 5.77010 5.79758 5.84054 Beta virt. eigenvalues -- 5.85098 5.88154 5.88526 5.90579 5.91774 Beta virt. eigenvalues -- 5.93850 5.95935 5.97856 6.03686 6.06279 Beta virt. eigenvalues -- 6.10472 6.14335 6.23597 6.24490 6.26623 Beta virt. eigenvalues -- 6.31197 6.31991 6.33278 6.36260 6.39123 Beta virt. eigenvalues -- 6.45259 6.47221 6.48987 6.49718 6.51453 Beta virt. eigenvalues -- 6.55024 6.56372 6.58113 6.59222 6.61893 Beta virt. eigenvalues -- 6.65093 6.67314 6.68399 6.72192 6.73262 Beta virt. eigenvalues -- 6.76640 6.80650 6.85286 6.86343 6.89550 Beta virt. eigenvalues -- 6.90910 6.93735 6.96798 6.98769 7.00668 Beta virt. eigenvalues -- 7.01235 7.06574 7.08214 7.11773 7.14806 Beta virt. eigenvalues -- 7.17893 7.19117 7.21807 7.26718 7.28014 Beta virt. eigenvalues -- 7.35172 7.39158 7.44881 7.49897 7.60367 Beta virt. eigenvalues -- 7.68529 7.78750 7.81001 7.89487 8.16670 Beta virt. eigenvalues -- 8.31673 8.32684 13.66025 14.89720 15.04876 Beta virt. eigenvalues -- 15.37281 17.17141 17.27313 17.73877 18.13403 Beta virt. eigenvalues -- 18.82908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364741 0.435111 -0.000307 -0.002973 -0.016612 -0.007187 2 C 0.435111 6.500195 0.417224 0.427185 -0.377810 -0.145548 3 H -0.000307 0.417224 0.377572 0.001911 -0.044961 -0.012404 4 H -0.002973 0.427185 0.001911 0.363225 -0.030215 -0.032449 5 C -0.016612 -0.377810 -0.044961 -0.030215 5.825429 0.302557 6 H -0.007187 -0.145548 -0.012404 -0.032449 0.302557 0.575133 7 C 0.003168 0.037888 -0.003559 -0.008046 -0.158288 -0.052262 8 H 0.003036 -0.048373 -0.011125 -0.006312 -0.036724 0.011065 9 H -0.020421 -0.037619 -0.003238 0.002326 -0.007510 0.034121 10 C -0.002627 -0.029755 0.002835 -0.000396 0.051467 0.024045 11 H -0.000501 0.001532 0.001097 -0.000291 0.017298 0.002081 12 C 0.000414 -0.005055 -0.000631 -0.000177 -0.037526 0.002141 13 H -0.000197 0.000386 0.000142 0.000104 0.005751 0.000524 14 H 0.000721 0.000739 -0.000073 -0.000162 -0.001839 -0.000596 15 H -0.000109 -0.000637 -0.000035 -0.000011 -0.000869 -0.000243 16 O -0.004417 0.029737 0.010110 0.014543 -0.079069 -0.047254 17 O 0.004000 0.052374 0.003874 -0.019175 -0.141260 0.017471 18 H -0.000976 -0.004365 0.000248 0.000944 -0.007629 0.015738 19 O 0.000703 0.005030 0.000126 0.000615 0.003887 -0.012420 20 O -0.000218 -0.000592 -0.000060 0.000685 -0.003135 -0.013414 7 8 9 10 11 12 1 H 0.003168 0.003036 -0.020421 -0.002627 -0.000501 0.000414 2 C 0.037888 -0.048373 -0.037619 -0.029755 0.001532 -0.005055 3 H -0.003559 -0.011125 -0.003238 0.002835 0.001097 -0.000631 4 H -0.008046 -0.006312 0.002326 -0.000396 -0.000291 -0.000177 5 C -0.158288 -0.036724 -0.007510 0.051467 0.017298 -0.037526 6 H -0.052262 0.011065 0.034121 0.024045 0.002081 0.002141 7 C 6.124683 0.412050 0.247812 -0.199217 -0.034160 0.123835 8 H 0.412050 0.510091 -0.054028 -0.054618 0.022466 -0.046644 9 H 0.247812 -0.054028 0.503333 0.046052 -0.032519 0.021379 10 C -0.199217 -0.054618 0.046052 5.689787 0.349238 -0.272125 11 H -0.034160 0.022466 -0.032519 0.349238 0.525439 -0.115912 12 C 0.123835 -0.046644 0.021379 -0.272125 -0.115912 6.198229 13 H -0.029867 -0.029751 0.012801 -0.006158 -0.016379 0.403299 14 H 0.018411 0.002917 -0.015099 -0.013987 0.007799 0.388050 15 H 0.001125 -0.002939 0.002076 -0.034188 -0.020869 0.434140 16 O 0.040521 0.019640 -0.007400 -0.014539 -0.007313 0.004788 17 O -0.018565 -0.007039 -0.001924 0.003318 0.001953 0.000671 18 H 0.005979 -0.001757 0.001078 -0.003522 -0.000405 0.001216 19 O 0.105060 0.005342 -0.007377 -0.054886 -0.089667 0.029671 20 O 0.001549 -0.002508 0.001447 -0.025440 -0.019261 0.003553 13 14 15 16 17 18 1 H -0.000197 0.000721 -0.000109 -0.004417 0.004000 -0.000976 2 C 0.000386 0.000739 -0.000637 0.029737 0.052374 -0.004365 3 H 0.000142 -0.000073 -0.000035 0.010110 0.003874 0.000248 4 H 0.000104 -0.000162 -0.000011 0.014543 -0.019175 0.000944 5 C 0.005751 -0.001839 -0.000869 -0.079069 -0.141260 -0.007629 6 H 0.000524 -0.000596 -0.000243 -0.047254 0.017471 0.015738 7 C -0.029867 0.018411 0.001125 0.040521 -0.018565 0.005979 8 H -0.029751 0.002917 -0.002939 0.019640 -0.007039 -0.001757 9 H 0.012801 -0.015099 0.002076 -0.007400 -0.001924 0.001078 10 C -0.006158 -0.013987 -0.034188 -0.014539 0.003318 -0.003522 11 H -0.016379 0.007799 -0.020869 -0.007313 0.001953 -0.000405 12 C 0.403299 0.388050 0.434140 0.004788 0.000671 0.001216 13 H 0.404116 -0.005311 -0.005830 0.000558 0.000028 0.000148 14 H -0.005311 0.351592 -0.006589 0.000614 0.000042 -0.000013 15 H -0.005830 -0.006589 0.383397 -0.000320 -0.000005 0.000016 16 O 0.000558 0.000614 -0.000320 8.664252 -0.149238 0.017046 17 O 0.000028 0.000042 -0.000005 -0.149238 8.423037 0.196286 18 H 0.000148 -0.000013 0.000016 0.017046 0.196286 0.551377 19 O 0.019246 -0.007171 0.015423 -0.015984 0.001117 -0.001779 20 O -0.001855 -0.000890 -0.000473 -0.003998 -0.000214 0.005057 19 20 1 H 0.000703 -0.000218 2 C 0.005030 -0.000592 3 H 0.000126 -0.000060 4 H 0.000615 0.000685 5 C 0.003887 -0.003135 6 H -0.012420 -0.013414 7 C 0.105060 0.001549 8 H 0.005342 -0.002508 9 H -0.007377 0.001447 10 C -0.054886 -0.025440 11 H -0.089667 -0.019261 12 C 0.029671 0.003553 13 H 0.019246 -0.001855 14 H -0.007171 -0.000890 15 H 0.015423 -0.000473 16 O -0.015984 -0.003998 17 O 0.001117 -0.000214 18 H -0.001779 0.005057 19 O 8.479626 -0.250418 20 O -0.250418 8.680813 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001536 0.000646 0.000182 -0.000822 -0.000156 0.001268 2 C 0.000646 0.017068 0.001045 0.002827 -0.007906 -0.011937 3 H 0.000182 0.001045 -0.000021 0.000643 -0.000407 -0.001133 4 H -0.000822 0.002827 0.000643 -0.001077 -0.001665 0.000362 5 C -0.000156 -0.007906 -0.000407 -0.001665 -0.009280 0.012660 6 H 0.001268 -0.011937 -0.001133 0.000362 0.012660 0.004962 7 C -0.001705 0.009094 0.001045 -0.000297 -0.011933 -0.005436 8 H -0.000398 -0.000965 -0.000002 -0.000283 0.001321 0.002565 9 H 0.002106 -0.003102 -0.000705 0.000276 0.007146 -0.003197 10 C 0.000744 -0.005053 -0.000742 0.000274 0.012188 0.001566 11 H 0.000167 0.000302 -0.000028 0.000172 0.002244 -0.003671 12 C -0.000209 0.000290 0.000055 0.000002 -0.002157 -0.000457 13 H -0.000003 -0.000259 -0.000035 0.000010 -0.000386 -0.000253 14 H 0.000006 0.000261 0.000034 -0.000014 0.000231 0.000229 15 H -0.000036 0.000068 0.000006 0.000007 -0.000696 -0.000073 16 O -0.000311 -0.002387 0.000088 -0.000464 0.000710 0.002128 17 O 0.000072 -0.000371 -0.000018 0.000121 0.000676 0.000035 18 H 0.000008 0.000081 0.000006 -0.000032 -0.000353 0.000005 19 O -0.000015 0.000074 0.000031 -0.000246 -0.000040 0.007749 20 O -0.000054 0.002879 0.000196 0.000222 -0.004488 -0.005912 7 8 9 10 11 12 1 H -0.001705 -0.000398 0.002106 0.000744 0.000167 -0.000209 2 C 0.009094 -0.000965 -0.003102 -0.005053 0.000302 0.000290 3 H 0.001045 -0.000002 -0.000705 -0.000742 -0.000028 0.000055 4 H -0.000297 -0.000283 0.000276 0.000274 0.000172 0.000002 5 C -0.011933 0.001321 0.007146 0.012188 0.002244 -0.002157 6 H -0.005436 0.002565 -0.003197 0.001566 -0.003671 -0.000457 7 C -0.001936 -0.009100 0.012284 0.010974 0.009904 0.003627 8 H -0.009100 0.008355 0.001020 -0.002041 -0.000052 -0.003808 9 H 0.012284 0.001020 -0.008563 -0.006052 -0.002572 0.001423 10 C 0.010974 -0.002041 -0.006052 0.019758 -0.001753 -0.024564 11 H 0.009904 -0.000052 -0.002572 -0.001753 0.004669 -0.002719 12 C 0.003627 -0.003808 0.001423 -0.024564 -0.002719 0.021220 13 H 0.004782 -0.000024 -0.001175 -0.002999 -0.000210 0.001512 14 H -0.005734 0.000558 0.000914 0.009293 0.000941 -0.005233 15 H 0.002209 -0.000815 0.000177 -0.017715 -0.000624 0.009572 16 O -0.001444 0.000204 0.000450 0.000193 -0.000589 0.000014 17 O -0.000103 0.000164 -0.000199 -0.000103 -0.000139 -0.000009 18 H -0.000220 -0.000095 0.000046 0.000532 0.000047 -0.000003 19 O -0.010685 0.008300 -0.000227 -0.034988 -0.002121 0.009313 20 O 0.001511 -0.002850 0.000552 0.021935 -0.003267 -0.001786 13 14 15 16 17 18 1 H -0.000003 0.000006 -0.000036 -0.000311 0.000072 0.000008 2 C -0.000259 0.000261 0.000068 -0.002387 -0.000371 0.000081 3 H -0.000035 0.000034 0.000006 0.000088 -0.000018 0.000006 4 H 0.000010 -0.000014 0.000007 -0.000464 0.000121 -0.000032 5 C -0.000386 0.000231 -0.000696 0.000710 0.000676 -0.000353 6 H -0.000253 0.000229 -0.000073 0.002128 0.000035 0.000005 7 C 0.004782 -0.005734 0.002209 -0.001444 -0.000103 -0.000220 8 H -0.000024 0.000558 -0.000815 0.000204 0.000164 -0.000095 9 H -0.001175 0.000914 0.000177 0.000450 -0.000199 0.000046 10 C -0.002999 0.009293 -0.017715 0.000193 -0.000103 0.000532 11 H -0.000210 0.000941 -0.000624 -0.000589 -0.000139 0.000047 12 C 0.001512 -0.005233 0.009572 0.000014 -0.000009 -0.000003 13 H -0.002359 0.000838 0.000881 -0.000082 -0.000021 0.000004 14 H 0.000838 0.001584 -0.003241 0.000035 0.000020 0.000000 15 H 0.000881 -0.003241 0.006511 0.000009 -0.000006 -0.000001 16 O -0.000082 0.000035 0.000009 -0.000303 0.000392 0.000232 17 O -0.000021 0.000020 -0.000006 0.000392 0.000610 0.001652 18 H 0.000004 0.000000 -0.000001 0.000232 0.001652 -0.002553 19 O -0.000202 -0.001088 0.007218 0.001338 0.000594 -0.000844 20 O -0.000508 0.000722 -0.001418 -0.000595 -0.000348 0.000878 19 20 1 H -0.000015 -0.000054 2 C 0.000074 0.002879 3 H 0.000031 0.000196 4 H -0.000246 0.000222 5 C -0.000040 -0.004488 6 H 0.007749 -0.005912 7 C -0.010685 0.001511 8 H 0.008300 -0.002850 9 H -0.000227 0.000552 10 C -0.034988 0.021935 11 H -0.002121 -0.003267 12 C 0.009313 -0.001786 13 H -0.000202 -0.000508 14 H -0.001088 0.000722 15 H 0.007218 -0.001418 16 O 0.001338 -0.000595 17 O 0.000594 -0.000348 18 H -0.000844 0.000878 19 O 0.482085 -0.161662 20 O -0.161662 0.845720 Mulliken charges and spin densities: 1 2 1 H 0.244651 -0.000047 2 C -1.257647 0.002655 3 H 0.261252 0.000239 4 H 0.288669 0.000015 5 C 0.737059 -0.002292 6 H 0.338900 0.001462 7 C -0.618116 0.006837 8 H 0.315209 0.002056 9 H 0.314713 0.000602 10 C 0.544716 -0.018553 11 H 0.408375 0.000700 12 C -1.133316 0.006083 13 H 0.248245 -0.000489 14 H 0.280844 0.000358 15 H 0.236939 0.002034 16 O -0.472279 -0.000382 17 O -0.366752 0.003018 18 H 0.225312 -0.000610 19 O -0.226145 0.304584 20 O -0.370628 0.691728 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.463076 0.002863 5 C 1.075959 -0.000830 7 C 0.011805 0.009495 10 C 0.953091 -0.017853 12 C -0.367288 0.007987 16 O -0.472279 -0.000382 17 O -0.141440 0.002408 19 O -0.226145 0.304584 20 O -0.370628 0.691728 Electronic spatial extent (au): = 1426.5910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9886 Y= -2.9536 Z= 1.2716 Tot= 3.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3854 YY= -53.4749 ZZ= -55.3909 XY= -2.7308 XZ= -1.8863 YZ= 0.2109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6350 YY= 1.2755 ZZ= -0.6405 XY= -2.7308 XZ= -1.8863 YZ= 0.2109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.4721 YYY= 18.5419 ZZZ= -1.5662 XYY= -10.5209 XXY= -2.3856 XXZ= 4.8865 XZZ= 1.6957 YZZ= 2.3776 YYZ= -0.3013 XYZ= -1.9640 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1133.7829 YYYY= -524.9093 ZZZZ= -134.1487 XXXY= 8.3320 XXXZ= 0.0700 YYYX= -37.6542 YYYZ= -3.3716 ZZZX= 2.0747 ZZZY= 2.5623 XXYY= -274.4571 XXZZ= -214.1656 YYZZ= -112.9102 XXYZ= 6.4155 YYXZ= 0.6460 ZZXY= -0.2824 N-N= 5.004523202787D+02 E-N=-2.167781532756D+03 KE= 4.946878966882D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.03494 0.01247 0.01166 2 C(13) 0.00104 1.16506 0.41572 0.38862 3 H(1) -0.00002 -0.07474 -0.02667 -0.02493 4 H(1) 0.00005 0.21281 0.07594 0.07099 5 C(13) -0.00034 -0.38019 -0.13566 -0.12682 6 H(1) 0.00038 1.71292 0.61121 0.57137 7 C(13) 0.01035 11.63505 4.15167 3.88103 8 H(1) -0.00020 -0.91313 -0.32583 -0.30459 9 H(1) 0.00063 2.80551 1.00108 0.93582 10 C(13) -0.01014 -11.39541 -4.06617 -3.80110 11 H(1) 0.00111 4.97409 1.77488 1.65918 12 C(13) 0.00342 3.84197 1.37091 1.28154 13 H(1) -0.00013 -0.57860 -0.20646 -0.19300 14 H(1) 0.00012 0.54627 0.19492 0.18222 15 H(1) -0.00010 -0.43451 -0.15504 -0.14494 16 O(17) -0.00166 1.00915 0.36009 0.33661 17 O(17) -0.00092 0.55770 0.19900 0.18603 18 H(1) -0.00017 -0.76104 -0.27156 -0.25386 19 O(17) 0.04293 -26.02228 -9.28540 -8.68010 20 O(17) 0.04004 -24.27374 -8.66147 -8.09685 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000005 0.001006 -0.001011 2 Atom 0.001678 0.000539 -0.002217 3 Atom 0.000332 0.000684 -0.001016 4 Atom 0.001260 -0.000027 -0.001233 5 Atom 0.001352 0.003047 -0.004399 6 Atom 0.001964 0.002164 -0.004129 7 Atom 0.001739 0.011962 -0.013701 8 Atom -0.003778 0.004458 -0.000680 9 Atom -0.002561 0.005531 -0.002970 10 Atom -0.004077 0.014840 -0.010763 11 Atom -0.008763 0.010990 -0.002226 12 Atom 0.000301 0.006114 -0.006415 13 Atom -0.000736 0.002168 -0.001431 14 Atom -0.000880 0.003256 -0.002376 15 Atom 0.005307 -0.000339 -0.004968 16 Atom 0.003642 -0.002073 -0.001569 17 Atom 0.012534 -0.005375 -0.007159 18 Atom 0.012037 -0.005732 -0.006304 19 Atom 1.160454 -0.688779 -0.471675 20 Atom 2.098583 -1.256480 -0.842103 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001587 -0.000444 -0.000594 2 Atom 0.003069 -0.000036 -0.000048 3 Atom 0.001613 0.000376 0.000517 4 Atom 0.001529 -0.000176 -0.000034 5 Atom 0.007242 0.000637 0.000997 6 Atom 0.007956 -0.004250 -0.003363 7 Atom 0.018126 0.002596 0.004024 8 Atom 0.003192 0.001821 0.005082 9 Atom 0.000983 0.000245 -0.000947 10 Atom -0.001607 -0.001318 -0.003736 11 Atom -0.005045 0.002063 -0.012569 12 Atom -0.010412 -0.002844 0.003606 13 Atom -0.004684 -0.002883 0.004105 14 Atom -0.002993 0.000005 -0.000241 15 Atom -0.006457 0.000245 0.000040 16 Atom 0.003885 0.004321 0.002645 17 Atom 0.006557 0.004316 0.001514 18 Atom -0.001798 0.003594 -0.000002 19 Atom 0.493444 0.910719 0.184673 20 Atom 0.917665 1.516926 0.366340 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.628 -0.224 -0.210 0.3987 -0.0407 0.9162 1 H(1) Bbb -0.0012 -0.617 -0.220 -0.206 0.7124 -0.6154 -0.3373 Bcc 0.0023 1.245 0.444 0.415 0.5776 0.7871 -0.2164 Baa -0.0022 -0.298 -0.106 -0.099 -0.0369 0.0586 0.9976 2 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 -0.6384 0.7666 -0.0687 Bcc 0.0042 0.568 0.203 0.189 0.7688 0.6394 -0.0091 Baa -0.0012 -0.636 -0.227 -0.212 0.3752 -0.5315 0.7594 3 H(1) Bbb -0.0011 -0.567 -0.202 -0.189 0.6583 -0.4240 -0.6220 Bcc 0.0023 1.203 0.429 0.401 0.6526 0.7333 0.1908 Baa -0.0013 -0.673 -0.240 -0.225 0.2015 -0.2229 0.9538 4 H(1) Bbb -0.0010 -0.545 -0.194 -0.182 -0.5159 0.8036 0.2968 Bcc 0.0023 1.218 0.435 0.406 0.8326 0.5518 -0.0469 Baa -0.0051 -0.690 -0.246 -0.230 0.7034 -0.6553 0.2753 5 C(13) Bbb -0.0044 -0.596 -0.213 -0.199 -0.2597 0.1236 0.9578 Bcc 0.0096 1.287 0.459 0.429 0.6617 0.7452 0.0832 Baa -0.0065 -3.492 -1.246 -1.165 0.6500 -0.3292 0.6850 6 H(1) Bbb -0.0053 -2.823 -1.007 -0.942 -0.3508 0.6696 0.6547 Bcc 0.0118 6.316 2.254 2.107 0.6742 0.6658 -0.3197 Baa -0.0143 -1.922 -0.686 -0.641 0.0491 -0.1841 0.9817 7 C(13) Bbb -0.0119 -1.601 -0.571 -0.534 0.7997 -0.5816 -0.1490 Bcc 0.0263 3.523 1.257 1.175 0.5984 0.7924 0.1187 Baa -0.0049 -2.601 -0.928 -0.867 0.9536 -0.2959 -0.0557 8 H(1) Bbb -0.0038 -2.024 -0.722 -0.675 -0.1024 -0.4927 0.8642 Bcc 0.0087 4.624 1.650 1.542 0.2831 0.8184 0.5001 Baa -0.0033 -1.747 -0.623 -0.583 -0.4961 0.1474 0.8557 9 H(1) Bbb -0.0025 -1.318 -0.470 -0.439 0.8608 -0.0458 0.5070 Bcc 0.0057 3.065 1.094 1.022 0.1139 0.9880 -0.1041 Baa -0.0116 -1.558 -0.556 -0.520 0.2011 0.1490 0.9682 10 C(13) Bbb -0.0039 -0.518 -0.185 -0.173 0.9769 0.0421 -0.2094 Bcc 0.0155 2.077 0.741 0.693 -0.0720 0.9879 -0.1371 Baa -0.0106 -5.672 -2.024 -1.892 0.6883 0.4779 0.5458 11 H(1) Bbb -0.0090 -4.788 -1.709 -1.597 0.7010 -0.2446 -0.6699 Bcc 0.0196 10.460 3.732 3.489 -0.1866 0.8437 -0.5034 Baa -0.0076 -1.024 -0.365 -0.342 0.7925 0.5142 0.3281 12 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 -0.1476 -0.3603 0.9211 Bcc 0.0150 2.013 0.718 0.672 -0.5918 0.7783 0.2096 Baa -0.0042 -2.262 -0.807 -0.754 0.6007 0.6938 -0.3974 13 H(1) Bbb -0.0040 -2.126 -0.759 -0.709 0.6047 -0.0690 0.7935 Bcc 0.0082 4.388 1.566 1.464 -0.5231 0.7169 0.4609 Baa -0.0025 -1.349 -0.481 -0.450 0.7047 0.3893 0.5932 14 H(1) Bbb -0.0023 -1.229 -0.438 -0.410 -0.5369 -0.2541 0.8045 Bcc 0.0048 2.578 0.920 0.860 -0.4639 0.8854 -0.0300 Baa -0.0050 -2.684 -0.958 -0.895 -0.1949 -0.2763 0.9411 15 H(1) Bbb -0.0045 -2.403 -0.857 -0.801 0.5116 0.7900 0.3379 Bcc 0.0095 5.087 1.815 1.697 0.8368 -0.5473 0.0126 Baa -0.0045 0.324 0.116 0.108 0.0182 0.7262 -0.6872 16 O(17) Bbb -0.0037 0.270 0.097 0.090 0.6183 -0.5483 -0.5631 Bcc 0.0082 -0.595 -0.212 -0.198 0.7857 0.4146 0.4590 Baa -0.0081 0.586 0.209 0.195 -0.1335 -0.2164 0.9671 17 O(17) Bbb -0.0075 0.543 0.194 0.181 -0.3381 0.9273 0.1608 Bcc 0.0156 -1.129 -0.403 -0.376 0.9316 0.3055 0.1970 Baa -0.0071 -3.775 -1.347 -1.259 -0.2024 -0.2692 0.9416 18 H(1) Bbb -0.0058 -3.099 -1.106 -1.034 0.0397 0.9584 0.2825 Bcc 0.0129 6.874 2.453 2.293 0.9785 -0.0946 0.1833 Baa -0.8904 64.429 22.990 21.491 -0.4489 0.3429 0.8252 19 O(17) Bbb -0.7934 57.410 20.485 19.150 -0.0429 0.9141 -0.4032 Bcc 1.6838 -121.840 -43.475 -40.641 0.8925 0.2164 0.3956 Baa -1.5058 108.956 38.878 36.344 -0.4182 0.7137 0.5619 20 O(17) Bbb -1.4659 106.070 37.848 35.381 -0.1425 -0.6624 0.7355 Bcc 2.9716 -215.025 -76.726 -71.725 0.8971 0.2275 0.3787 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000282290 0.002878132 0.002998802 2 6 -0.000766236 0.000343483 0.000024950 3 1 -0.000758483 0.002220778 -0.003101782 4 1 -0.003626083 -0.001260756 0.000607445 5 6 0.000311212 0.003308478 0.004495047 6 1 -0.000091034 -0.001544330 0.002624340 7 6 -0.000161780 0.000043916 -0.001304220 8 1 0.000110133 0.000728963 -0.003487199 9 1 0.000558744 0.003666138 0.001331939 10 6 0.001220287 0.005047895 0.002391361 11 1 0.000210037 -0.000745915 0.003142103 12 6 0.000887244 -0.000122861 -0.000481940 13 1 0.000693409 0.000171190 -0.003771104 14 1 0.001081540 0.003744225 0.001197332 15 1 0.003424380 -0.002000543 0.001053880 16 8 0.009120206 0.003934240 -0.011520049 17 8 -0.017997870 -0.001292347 0.003944975 18 1 0.006370667 -0.009900835 0.001746323 19 8 0.007840422 0.005184004 -0.014694897 20 8 -0.008709084 -0.014403856 0.012802694 ------------------------------------------------------------------- Cartesian Forces: Max 0.017997870 RMS 0.005286580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021086929 RMS 0.003878609 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00330 0.00414 0.00464 0.00604 Eigenvalues --- 0.00676 0.01160 0.03233 0.03958 0.04065 Eigenvalues --- 0.04756 0.04874 0.04937 0.05600 0.05610 Eigenvalues --- 0.05707 0.05740 0.07655 0.07717 0.08766 Eigenvalues --- 0.12526 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16578 0.16693 Eigenvalues --- 0.19410 0.19459 0.21977 0.25000 0.25000 Eigenvalues --- 0.28886 0.29150 0.29736 0.30098 0.33885 Eigenvalues --- 0.33914 0.33983 0.33992 0.34071 0.34155 Eigenvalues --- 0.34171 0.34298 0.34312 0.34327 0.34936 Eigenvalues --- 0.37951 0.39555 0.52014 0.61676 RFO step: Lambda=-3.58315545D-03 EMin= 2.91173529D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03446112 RMS(Int)= 0.00078743 Iteration 2 RMS(Cart)= 0.00075319 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07344 -0.00413 0.00000 -0.01202 -0.01202 2.06142 R2 2.07210 -0.00384 0.00000 -0.01115 -0.01115 2.06095 R3 2.06782 -0.00386 0.00000 -0.01113 -0.01113 2.05669 R4 2.88493 -0.00642 0.00000 -0.02134 -0.02134 2.86359 R5 2.07358 -0.00303 0.00000 -0.00881 -0.00881 2.06477 R6 2.90241 -0.00735 0.00000 -0.02514 -0.02514 2.87727 R7 2.72163 -0.00957 0.00000 -0.02398 -0.02398 2.69765 R8 2.07476 -0.00355 0.00000 -0.01035 -0.01035 2.06441 R9 2.07525 -0.00393 0.00000 -0.01149 -0.01149 2.06376 R10 2.89691 -0.00742 0.00000 -0.02514 -0.02514 2.87177 R11 2.06807 -0.00320 0.00000 -0.00924 -0.00924 2.05883 R12 2.87768 -0.00662 0.00000 -0.02172 -0.02172 2.85596 R13 2.79079 -0.00933 0.00000 -0.02644 -0.02644 2.76435 R14 2.07042 -0.00378 0.00000 -0.01095 -0.01095 2.05947 R15 2.07068 -0.00404 0.00000 -0.01170 -0.01170 2.05898 R16 2.06831 -0.00408 0.00000 -0.01176 -0.01176 2.05655 R17 2.74436 -0.01708 0.00000 -0.04459 -0.04459 2.69977 R18 1.84586 -0.01189 0.00000 -0.02270 -0.02270 1.82316 R19 2.49638 -0.02109 0.00000 -0.03399 -0.03399 2.46239 A1 1.89632 0.00055 0.00000 0.00252 0.00250 1.89883 A2 1.89032 0.00051 0.00000 0.00346 0.00346 1.89378 A3 1.93283 -0.00056 0.00000 -0.00372 -0.00373 1.92910 A4 1.89256 0.00059 0.00000 0.00417 0.00417 1.89673 A5 1.93247 -0.00068 0.00000 -0.00433 -0.00434 1.92813 A6 1.91829 -0.00035 0.00000 -0.00171 -0.00171 1.91658 A7 1.92257 0.00040 0.00000 0.00263 0.00262 1.92518 A8 1.98042 -0.00085 0.00000 -0.00542 -0.00542 1.97500 A9 1.93315 0.00012 0.00000 0.00052 0.00052 1.93367 A10 1.92111 0.00003 0.00000 -0.00141 -0.00141 1.91970 A11 1.88071 -0.00006 0.00000 0.00270 0.00270 1.88341 A12 1.82126 0.00038 0.00000 0.00125 0.00125 1.82251 A13 1.90048 0.00054 0.00000 0.00060 0.00058 1.90106 A14 1.89783 0.00050 0.00000 0.00207 0.00207 1.89990 A15 2.01588 -0.00203 0.00000 -0.01051 -0.01052 2.00536 A16 1.86183 -0.00014 0.00000 0.00443 0.00442 1.86626 A17 1.91976 0.00059 0.00000 0.00123 0.00120 1.92096 A18 1.86168 0.00066 0.00000 0.00340 0.00340 1.86507 A19 1.92966 0.00006 0.00000 -0.00191 -0.00191 1.92776 A20 1.97841 -0.00076 0.00000 -0.00540 -0.00540 1.97301 A21 1.92678 -0.00025 0.00000 -0.00271 -0.00271 1.92407 A22 1.94636 0.00033 0.00000 0.00309 0.00308 1.94944 A23 1.83106 0.00009 0.00000 0.00480 0.00479 1.83585 A24 1.84395 0.00060 0.00000 0.00306 0.00305 1.84699 A25 1.93533 -0.00074 0.00000 -0.00490 -0.00491 1.93042 A26 1.91702 -0.00054 0.00000 -0.00347 -0.00348 1.91354 A27 1.93482 -0.00037 0.00000 -0.00173 -0.00173 1.93308 A28 1.88881 0.00053 0.00000 0.00217 0.00215 1.89096 A29 1.89491 0.00063 0.00000 0.00422 0.00421 1.89912 A30 1.89177 0.00055 0.00000 0.00409 0.00408 1.89585 A31 1.88754 -0.00273 0.00000 -0.01076 -0.01076 1.87678 A32 1.74165 -0.00070 0.00000 -0.00430 -0.00430 1.73735 A33 1.96509 -0.00383 0.00000 -0.01511 -0.01511 1.94998 D1 -0.99019 0.00010 0.00000 0.00034 0.00035 -0.98984 D2 1.17247 -0.00017 0.00000 -0.00346 -0.00346 1.16901 D3 -3.06915 -0.00015 0.00000 -0.00502 -0.00502 -3.07417 D4 -3.09491 0.00023 0.00000 0.00253 0.00253 -3.09238 D5 -0.93224 -0.00004 0.00000 -0.00128 -0.00128 -0.93353 D6 1.10932 -0.00002 0.00000 -0.00284 -0.00284 1.10647 D7 1.09777 0.00015 0.00000 0.00119 0.00119 1.09896 D8 -3.02276 -0.00012 0.00000 -0.00262 -0.00262 -3.02538 D9 -0.98119 -0.00010 0.00000 -0.00418 -0.00418 -0.98537 D10 1.39869 0.00022 0.00000 0.00388 0.00388 1.40257 D11 -0.62361 -0.00018 0.00000 -0.00283 -0.00284 -0.62645 D12 -2.71495 -0.00005 0.00000 -0.00177 -0.00177 -2.71672 D13 -2.72104 0.00015 0.00000 0.00228 0.00228 -2.71876 D14 1.53984 -0.00025 0.00000 -0.00444 -0.00443 1.53541 D15 -0.55149 -0.00012 0.00000 -0.00338 -0.00337 -0.55486 D16 -0.70727 0.00029 0.00000 0.00543 0.00542 -0.70184 D17 -2.72957 -0.00010 0.00000 -0.00129 -0.00129 -2.73086 D18 1.46228 0.00002 0.00000 -0.00023 -0.00023 1.46206 D19 1.35655 0.00038 0.00000 0.00130 0.00130 1.35785 D20 -0.74748 -0.00014 0.00000 -0.00393 -0.00393 -0.75141 D21 -2.78941 -0.00034 0.00000 -0.00415 -0.00415 -2.79356 D22 0.99942 0.00009 0.00000 0.00389 0.00388 1.00331 D23 -3.08353 -0.00001 0.00000 0.00229 0.00228 -3.08125 D24 -1.01886 0.00009 0.00000 0.00077 0.00077 -1.01808 D25 -3.12430 -0.00023 0.00000 -0.00225 -0.00226 -3.12655 D26 -0.92406 -0.00033 0.00000 -0.00386 -0.00386 -0.92792 D27 1.14061 -0.00023 0.00000 -0.00537 -0.00537 1.13524 D28 -1.11159 0.00026 0.00000 0.00543 0.00543 -1.10615 D29 1.08865 0.00016 0.00000 0.00383 0.00383 1.09248 D30 -3.12987 0.00025 0.00000 0.00231 0.00232 -3.12754 D31 1.04334 -0.00010 0.00000 -0.00038 -0.00038 1.04297 D32 -1.04349 0.00006 0.00000 0.00225 0.00225 -1.04124 D33 -3.13369 -0.00004 0.00000 0.00050 0.00051 -3.13318 D34 -3.04852 -0.00035 0.00000 -0.00473 -0.00473 -3.05324 D35 1.14784 -0.00019 0.00000 -0.00209 -0.00210 1.14573 D36 -0.94236 -0.00029 0.00000 -0.00384 -0.00384 -0.94620 D37 -1.06869 0.00025 0.00000 0.00408 0.00409 -1.06460 D38 3.12766 0.00041 0.00000 0.00671 0.00671 3.13438 D39 1.03747 0.00030 0.00000 0.00497 0.00497 1.04244 D40 1.61665 -0.00012 0.00000 -0.03192 -0.03192 1.58473 D41 -0.46254 -0.00012 0.00000 -0.03103 -0.03102 -0.49356 D42 -2.52128 -0.00080 0.00000 -0.03811 -0.03812 -2.55939 D43 1.83969 -0.00088 0.00000 -0.09129 -0.09129 1.74840 Item Value Threshold Converged? Maximum Force 0.021087 0.000450 NO RMS Force 0.003879 0.000300 NO Maximum Displacement 0.125907 0.001800 NO RMS Displacement 0.034328 0.001200 NO Predicted change in Energy=-1.829811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.898391 -2.328015 -1.148014 2 6 0 2.108193 -1.627822 -0.338273 3 1 0 2.170485 -2.182567 0.598636 4 1 0 3.070766 -1.157197 -0.529266 5 6 0 1.026361 -0.569855 -0.256909 6 1 0 0.932343 -0.049387 -1.213002 7 6 0 -0.325507 -1.127163 0.167507 8 1 0 -0.333985 -1.247631 1.253251 9 1 0 -0.447966 -2.122940 -0.263894 10 6 0 -1.524184 -0.304570 -0.275132 11 1 0 -1.530265 -0.193304 -1.358907 12 6 0 -2.837330 -0.849033 0.237954 13 1 0 -2.844577 -0.869342 1.327565 14 1 0 -2.978633 -1.866629 -0.124928 15 1 0 -3.669324 -0.238287 -0.107190 16 8 0 1.340479 0.400317 0.742068 17 8 0 2.322980 1.280465 0.193347 18 1 0 1.755507 2.021713 -0.050199 19 8 0 -1.424845 1.057383 0.249355 20 8 0 -0.806490 1.849712 -0.579960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090856 0.000000 3 H 1.773690 1.090606 0.000000 4 H 1.768651 1.088353 1.770326 0.000000 5 C 2.155372 1.515347 2.154487 2.144467 0.000000 6 H 2.475806 2.153887 3.060307 2.503515 1.092629 7 C 2.849274 2.535620 2.744034 3.467140 1.522586 8 H 3.452073 2.939682 2.752271 3.844200 2.142546 9 H 2.515773 2.604731 2.757498 3.658491 2.141439 10 C 4.070660 3.866413 4.235673 4.680291 2.564369 11 H 4.044397 4.042018 4.635158 4.773560 2.809364 12 C 5.151246 5.039518 5.194863 5.965667 3.905244 13 H 5.545445 5.280174 5.235145 6.206606 4.193377 14 H 5.004492 5.096896 5.209297 6.104261 4.211772 15 H 6.037361 5.946756 6.195303 6.815523 4.709757 16 O 3.365631 2.422782 2.716757 2.652552 1.427536 17 O 3.873068 2.964268 3.490000 2.650198 2.303831 18 H 4.488402 3.677837 4.274244 3.473454 2.700113 19 O 4.945448 4.476382 4.852388 5.071601 2.985401 20 O 5.009239 4.543901 5.148858 4.906851 3.052542 6 7 8 9 10 6 H 0.000000 7 C 2.156291 0.000000 8 H 3.020228 1.092440 0.000000 9 H 2.665648 1.092097 1.755246 0.000000 10 C 2.641826 1.519677 2.154506 2.113018 0.000000 11 H 2.471121 2.157191 3.060402 2.468587 1.089488 12 C 4.117661 2.528156 2.730649 2.753861 1.511307 13 H 4.625141 2.785305 2.540019 3.138152 2.151986 14 H 4.447697 2.769731 3.045768 2.547407 2.139629 15 H 4.736437 3.470832 3.740864 3.735455 2.152724 16 O 2.047219 2.332129 2.404344 3.252280 3.120554 17 O 2.383316 3.579361 3.817608 4.412525 4.187181 18 H 2.513795 3.780666 4.093113 4.698842 4.027228 19 O 2.986597 2.446934 2.740598 3.366330 1.462830 20 O 2.651577 3.106741 3.630077 4.001300 2.291056 11 12 13 14 15 11 H 0.000000 12 C 2.165262 0.000000 13 H 3.066199 1.089825 0.000000 14 H 2.533869 1.089565 1.767001 0.000000 15 H 2.478788 1.088279 1.771147 1.768861 0.000000 16 O 3.606612 4.389658 4.412430 4.954338 5.121249 17 O 4.407832 5.582611 5.710672 6.173541 6.189074 18 H 4.173166 5.423870 5.605106 6.126735 5.877044 19 O 2.040058 2.372692 2.624966 3.332296 2.616022 20 O 2.303155 3.475128 3.896885 4.328563 3.574782 16 17 18 19 20 16 O 0.000000 17 O 1.428657 0.000000 18 H 1.851718 0.964775 0.000000 19 O 2.884705 3.754877 3.336811 0.000000 20 O 2.908261 3.273474 2.621843 1.303039 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882041 -2.341798 1.137943 2 6 0 -2.095579 -1.638167 0.332169 3 1 0 -2.153214 -2.187693 -0.608107 4 1 0 -3.061432 -1.175032 0.524902 5 6 0 -1.020646 -0.572642 0.258331 6 1 0 -0.931080 -0.057298 1.217620 7 6 0 0.335314 -1.118501 -0.167906 8 1 0 0.345748 -1.232412 -1.254341 9 1 0 0.463862 -2.116015 0.257672 10 6 0 1.528077 -0.290707 0.280972 11 1 0 1.532264 -0.185890 1.365399 12 6 0 2.845326 -0.823446 -0.233899 13 1 0 2.853874 -0.837187 -1.323604 14 1 0 2.992935 -1.842244 0.123052 15 1 0 3.672913 -0.209318 0.115813 16 8 0 -1.340072 0.401403 -0.735179 17 8 0 -2.328932 1.271773 -0.182300 18 1 0 -1.766611 2.015266 0.066303 19 8 0 1.420339 1.073677 -0.235476 20 8 0 0.795894 1.856947 0.597872 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3373561 1.1660162 0.8528884 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 506.7509312540 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 = 506.7390695856 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.93D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001179 0.001254 -0.003884 Ang= -0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863811989 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000167676 -0.000080415 0.000051471 2 6 0.000607652 -0.000231991 -0.000662877 3 1 -0.000052287 -0.000017206 0.000000830 4 1 0.000139309 -0.000278178 -0.000034869 5 6 -0.000401995 -0.000150543 0.003535596 6 1 -0.000096798 -0.000245658 -0.000323801 7 6 -0.000165928 -0.001317033 -0.001398357 8 1 0.000059796 -0.000108981 0.000017463 9 1 -0.000075560 0.000044751 0.000220203 10 6 -0.000995152 0.001669689 0.002830611 11 1 -0.000189796 -0.000153488 -0.000092901 12 6 -0.000553010 -0.000538807 -0.000463274 13 1 -0.000047579 -0.000054390 0.000022791 14 1 -0.000171499 0.000058824 0.000156221 15 1 -0.000274442 -0.000174328 0.000149846 16 8 0.004808322 0.000653621 -0.004047670 17 8 -0.004552457 -0.000838575 0.002977777 18 1 0.001694506 0.001178921 -0.000517684 19 8 0.002237874 0.001033569 -0.005916989 20 8 -0.002138633 -0.000449780 0.003495611 ------------------------------------------------------------------- Cartesian Forces: Max 0.005916989 RMS 0.001649989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005444355 RMS 0.001135513 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.73D-03 DEPred=-1.83D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 5.0454D-01 4.3816D-01 Trust test= 9.47D-01 RLast= 1.46D-01 DXMaxT set to 4.38D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.00330 0.00414 0.00464 0.00622 Eigenvalues --- 0.00690 0.01160 0.03297 0.03982 0.04088 Eigenvalues --- 0.04790 0.04916 0.04965 0.05642 0.05643 Eigenvalues --- 0.05732 0.05776 0.07614 0.07681 0.08658 Eigenvalues --- 0.12449 0.15727 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16142 0.16498 0.16637 Eigenvalues --- 0.19253 0.19444 0.22029 0.24137 0.25023 Eigenvalues --- 0.28988 0.29418 0.29928 0.31275 0.33893 Eigenvalues --- 0.33933 0.33983 0.34030 0.34102 0.34163 Eigenvalues --- 0.34232 0.34305 0.34320 0.34605 0.36114 Eigenvalues --- 0.37367 0.40385 0.52208 0.58513 RFO step: Lambda=-5.49507804D-04 EMin= 2.91151781D-03 Quartic linear search produced a step of -0.04448. Iteration 1 RMS(Cart)= 0.03335064 RMS(Int)= 0.00049314 Iteration 2 RMS(Cart)= 0.00062975 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06142 -0.00002 0.00053 -0.00255 -0.00202 2.05940 R2 2.06095 0.00001 0.00050 -0.00229 -0.00179 2.05915 R3 2.05669 0.00001 0.00050 -0.00229 -0.00179 2.05490 R4 2.86359 0.00108 0.00095 -0.00098 -0.00003 2.86356 R5 2.06477 0.00017 0.00039 -0.00134 -0.00095 2.06382 R6 2.87727 0.00178 0.00112 0.00064 0.00176 2.87903 R7 2.69765 -0.00001 0.00107 -0.00499 -0.00392 2.69373 R8 2.06441 0.00003 0.00046 -0.00206 -0.00160 2.06281 R9 2.06376 -0.00012 0.00051 -0.00272 -0.00221 2.06155 R10 2.87177 0.00238 0.00112 0.00259 0.00371 2.87548 R11 2.05883 0.00008 0.00041 -0.00170 -0.00129 2.05755 R12 2.85596 0.00112 0.00097 -0.00097 0.00000 2.85596 R13 2.76435 -0.00032 0.00118 -0.00636 -0.00518 2.75917 R14 2.05947 0.00002 0.00049 -0.00221 -0.00172 2.05775 R15 2.05898 -0.00008 0.00052 -0.00267 -0.00214 2.05684 R16 2.05655 0.00007 0.00052 -0.00226 -0.00174 2.05481 R17 2.69977 -0.00270 0.00198 -0.01604 -0.01406 2.68571 R18 1.82316 0.00004 0.00101 -0.00463 -0.00362 1.81954 R19 2.46239 -0.00351 0.00151 -0.01248 -0.01096 2.45142 A1 1.89883 -0.00009 -0.00011 -0.00059 -0.00070 1.89813 A2 1.89378 -0.00028 -0.00015 -0.00047 -0.00062 1.89315 A3 1.92910 0.00021 0.00017 0.00041 0.00057 1.92967 A4 1.89673 -0.00012 -0.00019 0.00028 0.00009 1.89682 A5 1.92813 -0.00017 0.00019 -0.00217 -0.00197 1.92616 A6 1.91658 0.00044 0.00008 0.00254 0.00261 1.91919 A7 1.92518 -0.00003 -0.00012 -0.00435 -0.00448 1.92070 A8 1.97500 -0.00015 0.00024 -0.00129 -0.00107 1.97393 A9 1.93367 -0.00041 -0.00002 0.00027 0.00024 1.93392 A10 1.91970 -0.00028 0.00006 -0.00457 -0.00452 1.91518 A11 1.88341 0.00002 -0.00012 0.00221 0.00210 1.88551 A12 1.82251 0.00089 -0.00006 0.00852 0.00847 1.83098 A13 1.90106 -0.00091 -0.00003 -0.00267 -0.00272 1.89834 A14 1.89990 -0.00061 -0.00009 -0.00191 -0.00200 1.89790 A15 2.00536 0.00264 0.00047 0.01070 0.01117 2.01652 A16 1.86626 0.00031 -0.00020 -0.00273 -0.00294 1.86332 A17 1.92096 -0.00063 -0.00005 -0.00045 -0.00051 1.92045 A18 1.86507 -0.00093 -0.00015 -0.00385 -0.00401 1.86107 A19 1.92776 0.00001 0.00008 -0.00287 -0.00282 1.92493 A20 1.97301 -0.00087 0.00024 -0.00433 -0.00413 1.96888 A21 1.92407 0.00144 0.00012 0.01182 0.01194 1.93601 A22 1.94944 0.00012 -0.00014 -0.00504 -0.00521 1.94423 A23 1.83585 -0.00042 -0.00021 -0.00110 -0.00130 1.83454 A24 1.84699 -0.00020 -0.00014 0.00247 0.00233 1.84933 A25 1.93042 -0.00006 0.00022 -0.00161 -0.00139 1.92903 A26 1.91354 0.00023 0.00015 0.00058 0.00074 1.91428 A27 1.93308 0.00046 0.00008 0.00270 0.00278 1.93586 A28 1.89096 -0.00016 -0.00010 -0.00107 -0.00116 1.88979 A29 1.89912 -0.00021 -0.00019 -0.00029 -0.00048 1.89865 A30 1.89585 -0.00029 -0.00018 -0.00038 -0.00056 1.89529 A31 1.87678 0.00544 0.00048 0.01854 0.01902 1.89580 A32 1.73735 0.00385 0.00019 0.02205 0.02224 1.75959 A33 1.94998 0.00527 0.00067 0.01697 0.01765 1.96763 D1 -0.98984 0.00003 -0.00002 0.00267 0.00265 -0.98719 D2 1.16901 -0.00046 0.00015 -0.00757 -0.00741 1.16160 D3 -3.07417 0.00029 0.00022 0.00255 0.00277 -3.07140 D4 -3.09238 0.00012 -0.00011 0.00456 0.00444 -3.08794 D5 -0.93353 -0.00038 0.00006 -0.00568 -0.00562 -0.93915 D6 1.10647 0.00037 0.00013 0.00444 0.00456 1.11104 D7 1.09896 0.00010 -0.00005 0.00396 0.00391 1.10286 D8 -3.02538 -0.00040 0.00012 -0.00628 -0.00615 -3.03153 D9 -0.98537 0.00036 0.00019 0.00384 0.00403 -0.98135 D10 1.40257 -0.00006 -0.00017 0.02904 0.02886 1.43143 D11 -0.62645 0.00041 0.00013 0.03481 0.03493 -0.59152 D12 -2.71672 0.00030 0.00008 0.03411 0.03418 -2.68254 D13 -2.71876 -0.00041 -0.00010 0.01894 0.01885 -2.69991 D14 1.53541 0.00005 0.00020 0.02472 0.02492 1.56033 D15 -0.55486 -0.00005 0.00015 0.02401 0.02417 -0.53069 D16 -0.70184 -0.00005 -0.00024 0.02389 0.02364 -0.67820 D17 -2.73086 0.00041 0.00006 0.02966 0.02971 -2.70115 D18 1.46206 0.00031 0.00001 0.02896 0.02896 1.49102 D19 1.35785 -0.00008 -0.00006 0.00122 0.00115 1.35900 D20 -0.75141 0.00018 0.00017 0.00500 0.00518 -0.74623 D21 -2.79356 0.00006 0.00018 0.00502 0.00520 -2.78836 D22 1.00331 0.00028 -0.00017 0.00778 0.00760 1.01091 D23 -3.08125 -0.00022 -0.00010 -0.00455 -0.00466 -3.08590 D24 -1.01808 -0.00006 -0.00003 0.00381 0.00377 -1.01431 D25 -3.12655 0.00053 0.00010 0.01183 0.01193 -3.11463 D26 -0.92792 0.00003 0.00017 -0.00051 -0.00033 -0.92825 D27 1.13524 0.00019 0.00024 0.00786 0.00810 1.14334 D28 -1.10615 0.00006 -0.00024 0.00625 0.00601 -1.10015 D29 1.09248 -0.00044 -0.00017 -0.00609 -0.00625 1.08623 D30 -3.12754 -0.00028 -0.00010 0.00228 0.00218 -3.12537 D31 1.04297 0.00054 0.00002 0.00767 0.00767 1.05064 D32 -1.04124 0.00062 -0.00010 0.00962 0.00951 -1.03173 D33 -3.13318 0.00055 -0.00002 0.00802 0.00798 -3.12520 D34 -3.05324 -0.00004 0.00021 -0.00366 -0.00344 -3.05668 D35 1.14573 0.00005 0.00009 -0.00170 -0.00160 1.14413 D36 -0.94620 -0.00003 0.00017 -0.00330 -0.00313 -0.94933 D37 -1.06460 -0.00059 -0.00018 -0.00602 -0.00620 -1.07080 D38 3.13438 -0.00051 -0.00030 -0.00407 -0.00436 3.13001 D39 1.04244 -0.00058 -0.00022 -0.00567 -0.00589 1.03655 D40 1.58473 0.00048 0.00142 0.01647 0.01787 1.60260 D41 -0.49356 -0.00003 0.00138 0.01441 0.01578 -0.47778 D42 -2.55939 0.00013 0.00170 0.01952 0.02124 -2.53816 D43 1.74840 0.00045 0.00406 0.04082 0.04488 1.79328 Item Value Threshold Converged? Maximum Force 0.005444 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.137816 0.001800 NO RMS Displacement 0.033399 0.001200 NO Predicted change in Energy=-2.837778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.873058 -2.326149 -1.165352 2 6 0 2.100457 -1.635761 -0.353383 3 1 0 2.163896 -2.198513 0.577550 4 1 0 3.067166 -1.178529 -0.550521 5 6 0 1.033106 -0.565056 -0.250523 6 1 0 0.936097 -0.040360 -1.203428 7 6 0 -0.323328 -1.112316 0.175744 8 1 0 -0.333461 -1.218705 1.262091 9 1 0 -0.443434 -2.113918 -0.239577 10 6 0 -1.529405 -0.304291 -0.280167 11 1 0 -1.538171 -0.218759 -1.365574 12 6 0 -2.836001 -0.857867 0.239843 13 1 0 -2.844492 -0.857296 1.328724 14 1 0 -2.961434 -1.883596 -0.101957 15 1 0 -3.676938 -0.268191 -0.117173 16 8 0 1.372177 0.393549 0.748500 17 8 0 2.352274 1.275164 0.217438 18 1 0 1.812992 2.048703 0.022730 19 8 0 -1.452174 1.069149 0.209276 20 8 0 -0.869987 1.868591 -0.630234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089789 0.000000 3 H 1.771605 1.089656 0.000000 4 H 1.766620 1.087406 1.768844 0.000000 5 C 2.154966 1.515330 2.152340 2.145634 0.000000 6 H 2.470664 2.150259 3.055650 2.502633 1.092128 7 C 2.845354 2.535488 2.743638 3.468039 1.523519 8 H 3.462317 2.950872 2.768648 3.853756 2.140739 9 H 2.503645 2.590939 2.733683 3.646361 2.139921 10 C 4.055640 3.867049 4.238422 4.686774 2.575915 11 H 4.014681 4.033861 4.626062 4.774369 2.823956 12 C 5.128904 5.032459 5.187518 5.964468 3.911034 13 H 5.534728 5.280909 5.238995 6.211477 4.197045 14 H 4.969806 5.074187 5.179759 6.086242 4.209152 15 H 6.011350 5.941745 6.190648 6.819050 4.721274 16 O 3.363104 2.421288 2.715663 2.651767 1.425462 17 O 3.887314 2.977034 3.497369 2.668602 2.312056 18 H 4.533705 3.714751 4.297651 3.509501 2.741282 19 O 4.947203 4.500478 4.887658 5.104290 3.009761 20 O 5.040485 4.602245 5.215794 4.979203 3.112648 6 7 8 9 10 6 H 0.000000 7 C 2.153452 0.000000 8 H 3.013147 1.091591 0.000000 9 H 2.670535 1.090928 1.751715 0.000000 10 C 2.645897 1.521638 2.155225 2.110860 0.000000 11 H 2.485985 2.156374 3.058732 2.461289 1.088807 12 C 4.120688 2.526337 2.727251 2.744428 1.511307 13 H 4.622989 2.784002 2.537781 3.131093 2.150302 14 H 4.449888 2.762534 3.034624 2.532254 2.139315 15 H 4.744675 3.470598 3.739610 3.725216 2.154012 16 O 2.046574 2.338892 2.402569 3.249635 3.156630 17 O 2.398962 3.586173 3.811017 4.417094 4.220156 18 H 2.576158 3.818287 4.101126 4.742117 4.098774 19 O 2.988407 2.456462 2.755760 3.369115 1.460088 20 O 2.689717 3.135959 3.660621 4.024293 2.297563 11 12 13 14 15 11 H 0.000000 12 C 2.161060 0.000000 13 H 3.061608 1.088915 0.000000 14 H 2.528653 1.088430 1.764600 0.000000 15 H 2.476948 1.087360 1.769358 1.766837 0.000000 16 O 3.648885 4.419676 4.436391 4.968787 5.165351 17 O 4.457947 5.609680 5.726143 6.189932 6.232600 18 H 4.277741 5.487114 5.642925 6.186571 5.960444 19 O 2.036236 2.372615 2.627338 3.330681 2.616223 20 O 2.311758 3.472148 3.894438 4.328063 3.564834 16 17 18 19 20 16 O 0.000000 17 O 1.421218 0.000000 18 H 1.860268 0.962860 0.000000 19 O 2.953668 3.810030 3.414034 0.000000 20 O 3.017276 3.384326 2.767160 1.297237 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.866884 -2.320601 1.180459 2 6 0 -2.099468 -1.631016 0.369276 3 1 0 -2.169398 -2.194769 -0.560586 4 1 0 -3.064646 -1.173174 0.572411 5 6 0 -1.032407 -0.560860 0.258050 6 1 0 -0.928775 -0.035152 1.209698 7 6 0 0.320908 -1.109141 -0.176733 8 1 0 0.323685 -1.216733 -1.263006 9 1 0 0.443408 -2.110333 0.238877 10 6 0 1.530349 -0.301104 0.270154 11 1 0 1.546457 -0.214378 1.355382 12 6 0 2.833194 -0.855784 -0.258027 13 1 0 2.834354 -0.856418 -1.346941 14 1 0 2.960515 -1.881187 0.084054 15 1 0 3.676750 -0.266057 0.092667 16 8 0 -1.377813 0.396780 -0.739728 17 8 0 -2.353961 1.279379 -0.203056 18 1 0 -1.813071 2.052913 -0.012838 19 8 0 1.450373 1.071827 -0.220276 20 8 0 0.874170 1.872431 0.622248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3107991 1.1457186 0.8416242 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 504.7581797663 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 504.7463398135 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 Initial guess from the checkpoint file: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001304 -0.002761 0.003938 Ang= 0.57 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863954462 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046236 -0.000452836 -0.000477488 2 6 0.000218084 -0.000245892 -0.000110931 3 1 0.000168445 -0.000438683 0.000577893 4 1 0.000624038 0.000183270 -0.000101654 5 6 -0.000112845 0.000717090 -0.000155588 6 1 0.000034266 0.000562566 -0.000648991 7 6 0.000127669 0.000179522 0.000045018 8 1 -0.000065783 -0.000092895 0.000712788 9 1 -0.000154889 -0.000520353 -0.000167366 10 6 0.000033349 0.000789107 -0.000091084 11 1 0.000141225 -0.000039220 -0.000867809 12 6 -0.000150513 -0.000134126 0.000156687 13 1 -0.000161713 -0.000032390 0.000705998 14 1 -0.000128121 -0.000602038 -0.000165489 15 1 -0.000543611 0.000310584 -0.000153066 16 8 -0.000823089 0.001001735 0.000319069 17 8 0.000869661 -0.001549091 0.000389802 18 1 -0.001008477 0.000928948 -0.000524235 19 8 -0.000199588 -0.001195681 0.001366798 20 8 0.001178127 0.000630384 -0.000810351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549091 RMS 0.000571143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001938830 RMS 0.000569874 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-04 DEPred=-2.84D-04 R= 5.02D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 7.3690D-01 3.4425D-01 Trust test= 5.02D-01 RLast= 1.15D-01 DXMaxT set to 4.38D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00334 0.00414 0.00464 0.00631 Eigenvalues --- 0.00748 0.01165 0.03238 0.04079 0.04165 Eigenvalues --- 0.04783 0.04892 0.04922 0.05631 0.05649 Eigenvalues --- 0.05717 0.05771 0.07573 0.07738 0.08769 Eigenvalues --- 0.12539 0.14757 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16039 0.16584 0.17569 Eigenvalues --- 0.19498 0.19718 0.22040 0.24833 0.25787 Eigenvalues --- 0.28982 0.29837 0.30033 0.30663 0.33896 Eigenvalues --- 0.33933 0.33996 0.34034 0.34109 0.34163 Eigenvalues --- 0.34236 0.34308 0.34326 0.35585 0.35906 Eigenvalues --- 0.37331 0.40344 0.52895 0.58623 RFO step: Lambda=-1.45233136D-04 EMin= 3.26060688D-03 Quartic linear search produced a step of -0.32882. Iteration 1 RMS(Cart)= 0.03767598 RMS(Int)= 0.00066661 Iteration 2 RMS(Cart)= 0.00079002 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05940 0.00065 0.00066 0.00015 0.00082 2.06022 R2 2.05915 0.00073 0.00059 0.00043 0.00102 2.06017 R3 2.05490 0.00065 0.00059 0.00027 0.00086 2.05575 R4 2.86356 0.00136 0.00001 0.00317 0.00318 2.86674 R5 2.06382 0.00083 0.00031 0.00112 0.00143 2.06525 R6 2.87903 0.00039 -0.00058 0.00218 0.00160 2.88063 R7 2.69373 0.00016 0.00129 -0.00187 -0.00058 2.69315 R8 2.06281 0.00072 0.00053 0.00052 0.00105 2.06385 R9 2.06155 0.00056 0.00073 -0.00014 0.00058 2.06214 R10 2.87548 -0.00032 -0.00122 0.00174 0.00053 2.87600 R11 2.05755 0.00086 0.00042 0.00095 0.00138 2.05892 R12 2.85596 0.00121 0.00000 0.00282 0.00282 2.85878 R13 2.75917 -0.00029 0.00170 -0.00341 -0.00171 2.75746 R14 2.05775 0.00071 0.00057 0.00042 0.00099 2.05874 R15 2.05684 0.00063 0.00071 0.00004 0.00074 2.05758 R16 2.05481 0.00064 0.00057 0.00029 0.00086 2.05567 R17 2.68571 -0.00043 0.00462 -0.00877 -0.00415 2.68157 R18 1.81954 0.00142 0.00119 -0.00018 0.00101 1.82055 R19 2.45142 0.00144 0.00361 -0.00475 -0.00114 2.45028 A1 1.89813 -0.00011 0.00023 -0.00078 -0.00055 1.89758 A2 1.89315 -0.00010 0.00020 -0.00088 -0.00068 1.89248 A3 1.92967 0.00009 -0.00019 0.00078 0.00060 1.93027 A4 1.89682 -0.00014 -0.00003 -0.00062 -0.00065 1.89617 A5 1.92616 0.00017 0.00065 -0.00043 0.00022 1.92638 A6 1.91919 0.00008 -0.00086 0.00186 0.00100 1.92020 A7 1.92070 -0.00014 0.00147 -0.00187 -0.00039 1.92031 A8 1.97393 0.00023 0.00035 0.00096 0.00132 1.97525 A9 1.93392 0.00068 -0.00008 0.00304 0.00296 1.93688 A10 1.91518 0.00017 0.00149 -0.00191 -0.00042 1.91476 A11 1.88551 -0.00024 -0.00069 -0.00232 -0.00301 1.88250 A12 1.83098 -0.00073 -0.00278 0.00211 -0.00068 1.83030 A13 1.89834 0.00068 0.00089 -0.00162 -0.00073 1.89761 A14 1.89790 0.00058 0.00066 0.00245 0.00311 1.90101 A15 2.01652 -0.00194 -0.00367 0.00049 -0.00319 2.01334 A16 1.86332 -0.00031 0.00097 -0.00088 0.00009 1.86341 A17 1.92045 0.00029 0.00017 -0.00250 -0.00234 1.91811 A18 1.86107 0.00080 0.00132 0.00211 0.00343 1.86450 A19 1.92493 -0.00009 0.00093 -0.00226 -0.00132 1.92361 A20 1.96888 0.00086 0.00136 0.00004 0.00141 1.97029 A21 1.93601 -0.00165 -0.00393 -0.00112 -0.00505 1.93096 A22 1.94423 -0.00025 0.00171 -0.00068 0.00104 1.94527 A23 1.83454 0.00044 0.00043 0.00107 0.00148 1.83603 A24 1.84933 0.00065 -0.00077 0.00322 0.00245 1.85178 A25 1.92903 0.00020 0.00046 0.00005 0.00051 1.92953 A26 1.91428 0.00004 -0.00024 0.00067 0.00043 1.91471 A27 1.93586 0.00006 -0.00091 0.00187 0.00096 1.93682 A28 1.88979 -0.00010 0.00038 -0.00105 -0.00067 1.88913 A29 1.89865 -0.00014 0.00016 -0.00092 -0.00076 1.89788 A30 1.89529 -0.00007 0.00018 -0.00072 -0.00053 1.89476 A31 1.89580 -0.00118 -0.00625 0.00843 0.00218 1.89798 A32 1.75959 -0.00035 -0.00731 0.01196 0.00465 1.76424 A33 1.96763 -0.00046 -0.00580 0.00954 0.00373 1.97136 D1 -0.98719 -0.00006 -0.00087 0.00033 -0.00054 -0.98774 D2 1.16160 0.00021 0.00244 -0.00287 -0.00044 1.16116 D3 -3.07140 -0.00010 -0.00091 0.00248 0.00158 -3.06983 D4 -3.08794 -0.00009 -0.00146 0.00107 -0.00039 -3.08833 D5 -0.93915 0.00018 0.00185 -0.00213 -0.00029 -0.93944 D6 1.11104 -0.00013 -0.00150 0.00323 0.00173 1.11277 D7 1.10286 -0.00008 -0.00128 0.00092 -0.00037 1.10250 D8 -3.03153 0.00020 0.00202 -0.00228 -0.00026 -3.03179 D9 -0.98135 -0.00012 -0.00132 0.00308 0.00175 -0.97959 D10 1.43143 0.00016 -0.00949 -0.03128 -0.04078 1.39065 D11 -0.59152 -0.00015 -0.01149 -0.03069 -0.04218 -0.63369 D12 -2.68254 -0.00034 -0.01124 -0.03557 -0.04681 -2.72934 D13 -2.69991 0.00026 -0.00620 -0.03446 -0.04066 -2.74057 D14 1.56033 -0.00005 -0.00819 -0.03387 -0.04206 1.51827 D15 -0.53069 -0.00024 -0.00795 -0.03874 -0.04669 -0.57738 D16 -0.67820 -0.00032 -0.00777 -0.03693 -0.04471 -0.72291 D17 -2.70115 -0.00064 -0.00977 -0.03634 -0.04611 -2.74726 D18 1.49102 -0.00082 -0.00952 -0.04122 -0.05074 1.44028 D19 1.35900 -0.00018 -0.00038 -0.00758 -0.00796 1.35104 D20 -0.74623 -0.00026 -0.00170 -0.00565 -0.00735 -0.75358 D21 -2.78836 0.00002 -0.00171 -0.00343 -0.00514 -2.79350 D22 1.01091 -0.00013 -0.00250 0.00141 -0.00109 1.00982 D23 -3.08590 0.00012 0.00153 -0.00121 0.00032 -3.08559 D24 -1.01431 0.00038 -0.00124 0.00214 0.00090 -1.01341 D25 -3.11463 -0.00045 -0.00392 -0.00244 -0.00636 -3.12098 D26 -0.92825 -0.00021 0.00011 -0.00506 -0.00495 -0.93320 D27 1.14334 0.00005 -0.00266 -0.00171 -0.00437 1.13897 D28 -1.10015 -0.00023 -0.00197 -0.00359 -0.00556 -1.10571 D29 1.08623 0.00001 0.00206 -0.00621 -0.00416 1.08207 D30 -3.12537 0.00027 -0.00072 -0.00286 -0.00358 -3.12894 D31 1.05064 -0.00047 -0.00252 0.00154 -0.00098 1.04965 D32 -1.03173 -0.00049 -0.00313 0.00238 -0.00074 -1.03248 D33 -3.12520 -0.00048 -0.00263 0.00165 -0.00097 -3.12617 D34 -3.05668 -0.00012 0.00113 -0.00197 -0.00084 -3.05752 D35 1.14413 -0.00014 0.00053 -0.00112 -0.00060 1.14354 D36 -0.94933 -0.00013 0.00103 -0.00185 -0.00082 -0.95015 D37 -1.07080 0.00063 0.00204 0.00074 0.00278 -1.06802 D38 3.13001 0.00061 0.00143 0.00159 0.00302 3.13304 D39 1.03655 0.00062 0.00194 0.00086 0.00280 1.03935 D40 1.60260 -0.00083 -0.00588 -0.03091 -0.03678 1.56582 D41 -0.47778 -0.00012 -0.00519 -0.02827 -0.03345 -0.51123 D42 -2.53816 -0.00034 -0.00698 -0.02947 -0.03646 -2.57462 D43 1.79328 -0.00059 -0.01476 -0.03446 -0.04922 1.74406 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.171783 0.001800 NO RMS Displacement 0.037608 0.001200 NO Predicted change in Energy=-1.150055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.901090 -2.340048 -1.134302 2 6 0 2.110865 -1.633060 -0.331342 3 1 0 2.169130 -2.179847 0.610015 4 1 0 3.075882 -1.169553 -0.524580 5 6 0 1.029844 -0.571206 -0.259285 6 1 0 0.939413 -0.063226 -1.222702 7 6 0 -0.327442 -1.124420 0.159546 8 1 0 -0.334641 -1.251643 1.244232 9 1 0 -0.454067 -2.117487 -0.274714 10 6 0 -1.529833 -0.297782 -0.273065 11 1 0 -1.539109 -0.185267 -1.356736 12 6 0 -2.840817 -0.854581 0.236699 13 1 0 -2.847272 -0.881514 1.325783 14 1 0 -2.975452 -1.870874 -0.130122 15 1 0 -3.678935 -0.249973 -0.102928 16 8 0 1.344002 0.410665 0.724737 17 8 0 2.325665 1.288394 0.196005 18 1 0 1.780992 2.037839 -0.068174 19 8 0 -1.435748 1.060509 0.251727 20 8 0 -0.811168 1.868923 -0.546787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090222 0.000000 3 H 1.772048 1.090195 0.000000 4 H 1.766906 1.087859 1.769237 0.000000 5 C 2.157204 1.517015 2.154386 2.148179 0.000000 6 H 2.473168 2.152023 3.057964 2.505162 1.092884 7 C 2.849236 2.538706 2.747675 3.471697 1.524365 8 H 3.441009 2.934010 2.744570 3.842799 2.141349 9 H 2.516980 2.610891 2.769079 3.663543 2.143178 10 C 4.084582 3.878279 4.243151 4.694237 2.574276 11 H 4.065406 4.058306 4.647310 4.791601 2.820082 12 C 5.154797 5.044587 5.195697 5.973783 3.912584 13 H 5.543129 5.281478 5.230897 6.212130 4.200090 14 H 5.000916 5.095848 5.206725 6.104596 4.212863 15 H 6.047216 5.957087 6.199400 6.830152 4.722312 16 O 3.366421 2.424911 2.721166 2.656556 1.425154 17 O 3.887876 2.976429 3.496370 2.669002 2.311829 18 H 4.507433 3.695075 4.289460 3.488899 2.721739 19 O 4.961789 4.491520 4.860393 5.092213 3.000461 20 O 5.041524 4.566025 5.158770 4.933761 3.070214 6 7 8 9 10 6 H 0.000000 7 C 2.154453 0.000000 8 H 3.020151 1.092145 0.000000 9 H 2.657152 1.091237 1.752468 0.000000 10 C 2.655937 1.521916 2.154187 2.113907 0.000000 11 H 2.485142 2.156213 3.058256 2.466082 1.089536 12 C 4.128708 2.528996 2.730146 2.748281 1.512800 13 H 4.637171 2.787231 2.541055 3.133154 2.152372 14 H 4.448313 2.766416 3.040752 2.537539 2.141229 15 H 4.755829 3.473623 3.741989 3.730535 2.156356 16 O 2.044696 2.338728 2.418881 3.259372 3.123529 17 O 2.400271 3.586360 3.824630 4.421370 4.195336 18 H 2.540800 3.807523 4.125410 4.722805 4.056929 19 O 3.012990 2.451684 2.746552 3.367565 1.459182 20 O 2.693436 3.113359 3.629430 4.011610 2.299134 11 12 13 14 15 11 H 0.000000 12 C 2.163668 0.000000 13 H 3.064630 1.089437 0.000000 14 H 2.531587 1.088822 1.764914 0.000000 15 H 2.480943 1.087814 1.769667 1.767186 0.000000 16 O 3.605550 4.399061 4.426936 4.959222 5.133358 17 O 4.418049 5.593437 5.722252 6.179738 6.205735 18 H 4.198293 5.460784 5.646819 6.156755 5.919974 19 O 2.037105 2.375293 2.630104 3.333092 2.622028 20 O 2.324998 3.485800 3.900916 4.340946 3.593163 16 17 18 19 20 16 O 0.000000 17 O 1.419023 0.000000 18 H 1.862086 0.963394 0.000000 19 O 2.893621 3.768721 3.377118 0.000000 20 O 2.896213 3.275435 2.641382 1.296634 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.886708 -2.362954 1.113030 2 6 0 -2.099497 -1.648958 0.317095 3 1 0 -2.151990 -2.186155 -0.630106 4 1 0 -3.068050 -1.194034 0.513017 5 6 0 -1.025528 -0.579137 0.258691 6 1 0 -0.940655 -0.080760 1.227614 7 6 0 0.336387 -1.118734 -0.162867 8 1 0 0.346832 -1.234446 -1.248815 9 1 0 0.468773 -2.115455 0.261184 10 6 0 1.532204 -0.288622 0.281164 11 1 0 1.538335 -0.187495 1.365979 12 6 0 2.848043 -0.831156 -0.231465 13 1 0 2.857074 -0.846543 -1.320755 14 1 0 2.988743 -1.850334 0.124925 15 1 0 3.681301 -0.224530 0.116419 16 8 0 -1.344159 0.410928 -0.715634 17 8 0 -2.332897 1.276387 -0.179908 18 1 0 -1.793890 2.026656 0.093394 19 8 0 1.430084 1.074469 -0.229490 20 8 0 0.798295 1.870178 0.576083 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3274219 1.1638898 0.8473031 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 506.2963500121 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 = 506.2844992666 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: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001847 0.002750 -0.003803 Ang= -0.58 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.863999577 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000090627 -0.000230697 -0.000268569 2 6 -0.000258031 -0.000094103 0.000172980 3 1 0.000109905 -0.000218500 0.000302889 4 1 0.000230128 0.000236192 -0.000018481 5 6 0.000206684 0.000371587 -0.000659466 6 1 -0.000088450 0.000034851 -0.000543357 7 6 0.000487760 0.000292315 0.000474124 8 1 -0.000020261 -0.000109254 0.000443460 9 1 0.000159949 -0.000222603 -0.000287006 10 6 0.000625005 0.000388350 -0.000703710 11 1 -0.000083664 -0.000075840 -0.000520490 12 6 0.000257801 0.000367738 0.000197564 13 1 -0.000043678 0.000008244 0.000358708 14 1 0.000049167 -0.000296382 -0.000191685 15 1 -0.000236386 0.000229684 -0.000105913 16 8 -0.000278739 -0.000225211 0.001172825 17 8 0.001549498 -0.001233322 -0.000243447 18 1 -0.001310609 0.000773454 -0.000065807 19 8 -0.001682275 -0.000354846 0.001897633 20 8 0.000416822 0.000358343 -0.001412251 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897633 RMS 0.000590647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001737102 RMS 0.000452909 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.51D-05 DEPred=-1.15D-04 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.57D-01 DXMaxT set to 4.38D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00327 0.00391 0.00414 0.00464 0.00625 Eigenvalues --- 0.00874 0.01200 0.03418 0.04073 0.04136 Eigenvalues --- 0.04781 0.04924 0.05153 0.05623 0.05649 Eigenvalues --- 0.05709 0.05768 0.07588 0.07983 0.08753 Eigenvalues --- 0.12520 0.15715 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16109 0.16844 0.18324 Eigenvalues --- 0.19525 0.19792 0.23203 0.24700 0.26472 Eigenvalues --- 0.28961 0.29827 0.29944 0.31809 0.33898 Eigenvalues --- 0.33933 0.34000 0.34044 0.34111 0.34163 Eigenvalues --- 0.34230 0.34307 0.34337 0.35235 0.35527 Eigenvalues --- 0.37295 0.40151 0.52904 0.58822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.75711636D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59937 0.40063 Iteration 1 RMS(Cart)= 0.01590951 RMS(Int)= 0.00008241 Iteration 2 RMS(Cart)= 0.00011652 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 0.00036 -0.00033 0.00131 0.00098 2.06120 R2 2.06017 0.00038 -0.00041 0.00136 0.00096 2.06113 R3 2.05575 0.00031 -0.00034 0.00120 0.00086 2.05662 R4 2.86674 0.00020 -0.00128 0.00209 0.00082 2.86756 R5 2.06525 0.00050 -0.00057 0.00154 0.00097 2.06622 R6 2.88063 -0.00011 -0.00064 0.00079 0.00015 2.88079 R7 2.69315 0.00012 0.00023 0.00086 0.00109 2.69424 R8 2.06385 0.00045 -0.00042 0.00143 0.00101 2.06487 R9 2.06214 0.00030 -0.00023 0.00114 0.00091 2.06304 R10 2.87600 0.00103 -0.00021 0.00171 0.00150 2.87750 R11 2.05892 0.00051 -0.00055 0.00158 0.00102 2.05995 R12 2.85878 -0.00005 -0.00113 0.00158 0.00045 2.85923 R13 2.75746 0.00010 0.00069 0.00057 0.00126 2.75871 R14 2.05874 0.00036 -0.00040 0.00131 0.00092 2.05965 R15 2.05758 0.00034 -0.00030 0.00125 0.00095 2.05853 R16 2.05567 0.00034 -0.00034 0.00125 0.00091 2.05658 R17 2.68157 0.00000 0.00166 0.00092 0.00258 2.68415 R18 1.82055 0.00136 -0.00040 0.00246 0.00206 1.82261 R19 2.45028 0.00129 0.00046 0.00250 0.00296 2.45324 A1 1.89758 -0.00003 0.00022 -0.00012 0.00010 1.89767 A2 1.89248 0.00008 0.00027 -0.00014 0.00014 1.89261 A3 1.93027 -0.00001 -0.00024 0.00027 0.00003 1.93030 A4 1.89617 -0.00001 0.00026 -0.00049 -0.00023 1.89595 A5 1.92638 0.00016 -0.00009 0.00091 0.00082 1.92720 A6 1.92020 -0.00019 -0.00040 -0.00046 -0.00086 1.91934 A7 1.92031 0.00001 0.00016 0.00046 0.00062 1.92093 A8 1.97525 -0.00010 -0.00053 -0.00023 -0.00076 1.97449 A9 1.93688 -0.00026 -0.00119 -0.00005 -0.00124 1.93563 A10 1.91476 0.00003 0.00017 0.00082 0.00099 1.91575 A11 1.88250 0.00033 0.00121 0.00103 0.00224 1.88474 A12 1.83030 0.00000 0.00027 -0.00206 -0.00178 1.82851 A13 1.89761 -0.00034 0.00029 0.00069 0.00098 1.89859 A14 1.90101 -0.00048 -0.00125 -0.00082 -0.00207 1.89894 A15 2.01334 0.00116 0.00128 -0.00026 0.00101 2.01435 A16 1.86341 0.00021 -0.00004 0.00013 0.00009 1.86351 A17 1.91811 -0.00014 0.00094 0.00049 0.00143 1.91954 A18 1.86450 -0.00047 -0.00137 -0.00023 -0.00161 1.86289 A19 1.92361 -0.00006 0.00053 0.00014 0.00067 1.92429 A20 1.97029 -0.00047 -0.00057 0.00006 -0.00051 1.96979 A21 1.93096 0.00122 0.00202 -0.00024 0.00178 1.93275 A22 1.94527 0.00025 -0.00042 0.00045 0.00004 1.94531 A23 1.83603 -0.00012 -0.00059 0.00101 0.00041 1.83644 A24 1.85178 -0.00080 -0.00098 -0.00142 -0.00240 1.84937 A25 1.92953 0.00009 -0.00020 0.00079 0.00058 1.93012 A26 1.91471 -0.00017 -0.00017 -0.00030 -0.00047 1.91424 A27 1.93682 -0.00005 -0.00038 -0.00008 -0.00046 1.93635 A28 1.88913 0.00006 0.00027 0.00005 0.00032 1.88945 A29 1.89788 -0.00001 0.00031 -0.00036 -0.00005 1.89783 A30 1.89476 0.00008 0.00021 -0.00012 0.00009 1.89485 A31 1.89798 -0.00110 -0.00087 -0.00320 -0.00407 1.89391 A32 1.76424 -0.00123 -0.00186 -0.00404 -0.00591 1.75833 A33 1.97136 -0.00174 -0.00150 -0.00332 -0.00481 1.96655 D1 -0.98774 0.00012 0.00022 0.00047 0.00069 -0.98705 D2 1.16116 0.00010 0.00018 0.00172 0.00190 1.16306 D3 -3.06983 -0.00014 -0.00063 -0.00108 -0.00171 -3.07153 D4 -3.08833 0.00006 0.00016 -0.00014 0.00002 -3.08831 D5 -0.93944 0.00004 0.00012 0.00111 0.00123 -0.93821 D6 1.11277 -0.00019 -0.00069 -0.00169 -0.00238 1.11038 D7 1.10250 0.00009 0.00015 0.00018 0.00033 1.10282 D8 -3.03179 0.00007 0.00011 0.00143 0.00153 -3.03026 D9 -0.97959 -0.00016 -0.00070 -0.00137 -0.00207 -0.98166 D10 1.39065 -0.00013 0.01634 0.00093 0.01726 1.40792 D11 -0.63369 0.00007 0.01690 0.00084 0.01774 -0.61595 D12 -2.72934 0.00026 0.01875 0.00193 0.02068 -2.70866 D13 -2.74057 -0.00017 0.01629 0.00198 0.01827 -2.72230 D14 1.51827 0.00003 0.01685 0.00189 0.01875 1.53701 D15 -0.57738 0.00022 0.01871 0.00298 0.02169 -0.55570 D16 -0.72291 0.00023 0.01791 0.00248 0.02039 -0.70252 D17 -2.74726 0.00043 0.01847 0.00240 0.02087 -2.72639 D18 1.44028 0.00062 0.02033 0.00349 0.02381 1.46409 D19 1.35104 0.00023 0.00319 0.00171 0.00490 1.35594 D20 -0.75358 0.00016 0.00294 0.00052 0.00346 -0.75012 D21 -2.79350 -0.00003 0.00206 0.00012 0.00218 -2.79132 D22 1.00982 0.00007 0.00044 0.00235 0.00279 1.01261 D23 -3.08559 0.00001 -0.00013 0.00311 0.00298 -3.08261 D24 -1.01341 -0.00048 -0.00036 0.00118 0.00082 -1.01259 D25 -3.12098 0.00037 0.00255 0.00347 0.00601 -3.11497 D26 -0.93320 0.00031 0.00198 0.00422 0.00621 -0.92700 D27 1.13897 -0.00018 0.00175 0.00229 0.00405 1.14301 D28 -1.10571 0.00029 0.00223 0.00375 0.00597 -1.09974 D29 1.08207 0.00022 0.00166 0.00450 0.00617 1.08823 D30 -3.12894 -0.00026 0.00143 0.00257 0.00400 -3.12494 D31 1.04965 0.00031 0.00039 -0.00069 -0.00030 1.04936 D32 -1.03248 0.00029 0.00030 -0.00106 -0.00076 -1.03324 D33 -3.12617 0.00032 0.00039 -0.00067 -0.00028 -3.12645 D34 -3.05752 0.00008 0.00034 -0.00010 0.00024 -3.05728 D35 1.14354 0.00005 0.00024 -0.00047 -0.00023 1.14331 D36 -0.95015 0.00009 0.00033 -0.00007 0.00026 -0.94990 D37 -1.06802 -0.00039 -0.00112 0.00052 -0.00060 -1.06861 D38 3.13304 -0.00041 -0.00121 0.00015 -0.00106 3.13198 D39 1.03935 -0.00038 -0.00112 0.00054 -0.00058 1.03877 D40 1.56582 0.00055 0.01474 -0.00098 0.01376 1.57958 D41 -0.51123 0.00005 0.01340 -0.00161 0.01179 -0.49944 D42 -2.57462 0.00019 0.01461 -0.00194 0.01267 -2.56195 D43 1.74406 0.00017 0.01972 -0.01461 0.00511 1.74917 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.074274 0.001800 NO RMS Displacement 0.015926 0.001200 NO Predicted change in Energy=-4.810432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.892426 -2.332316 -1.150563 2 6 0 2.108315 -1.633718 -0.341202 3 1 0 2.168716 -2.190155 0.594938 4 1 0 3.074611 -1.171599 -0.533935 5 6 0 1.031968 -0.567568 -0.254899 6 1 0 0.939282 -0.049733 -1.213424 7 6 0 -0.325229 -1.119519 0.166175 8 1 0 -0.334555 -1.239726 1.252183 9 1 0 -0.447996 -2.116170 -0.262146 10 6 0 -1.529877 -0.300354 -0.277034 11 1 0 -1.539611 -0.200501 -1.362485 12 6 0 -2.839648 -0.854311 0.239611 13 1 0 -2.846495 -0.868526 1.329418 14 1 0 -2.971687 -1.875510 -0.115843 15 1 0 -3.679330 -0.255277 -0.107488 16 8 0 1.354563 0.401626 0.739739 17 8 0 2.335453 1.281969 0.210252 18 1 0 1.786441 2.035787 -0.035854 19 8 0 -1.442481 1.064832 0.232656 20 8 0 -0.832470 1.866620 -0.586091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090740 0.000000 3 H 1.772942 1.090701 0.000000 4 H 1.767783 1.088314 1.769875 0.000000 5 C 2.157994 1.517447 2.155738 2.148279 0.000000 6 H 2.474394 2.153235 3.059917 2.505977 1.093395 7 C 2.850030 2.538498 2.747701 3.471567 1.524447 8 H 3.453461 2.943080 2.757109 3.849321 2.142541 9 H 2.512684 2.602640 2.754496 3.657163 2.142081 10 C 4.074811 3.875361 4.243969 4.693227 2.575839 11 H 4.045791 4.050246 4.641327 4.787543 2.823916 12 C 5.148748 5.042535 5.195618 5.973065 3.913588 13 H 5.545301 5.284566 5.238178 6.214776 4.200370 14 H 4.993887 5.090744 5.198841 6.101476 4.214178 15 H 6.037099 5.954121 6.199742 6.829145 4.723937 16 O 3.367043 2.424706 2.720503 2.656285 1.425731 17 O 3.887306 2.976058 3.497345 2.668364 2.310028 18 H 4.509339 3.696229 4.289827 3.492104 2.719314 19 O 4.957370 4.496626 4.875134 5.098373 3.004220 20 O 5.037336 4.578270 5.182603 4.949624 3.084006 6 7 8 9 10 6 H 0.000000 7 C 2.155626 0.000000 8 H 3.019597 1.092680 0.000000 9 H 2.664514 1.091716 1.753344 0.000000 10 C 2.652619 1.522709 2.156321 2.113736 0.000000 11 H 2.487943 2.157804 3.060823 2.464175 1.090078 12 C 4.127828 2.529433 2.729347 2.750281 1.513040 13 H 4.633419 2.787994 2.540393 3.137274 2.153367 14 H 4.453518 2.766730 3.038121 2.539358 2.141475 15 H 4.753621 3.474449 3.742374 3.732072 2.156600 16 O 2.047199 2.337639 2.410343 3.254579 3.137928 17 O 2.397827 3.584455 3.817527 4.417929 4.204994 18 H 2.540422 3.802095 4.109337 4.720452 4.063704 19 O 3.001032 2.454397 2.752804 3.369363 1.459847 20 O 2.684224 3.120933 3.643702 4.014396 2.297317 11 12 13 14 15 11 H 0.000000 12 C 2.164319 0.000000 13 H 3.066031 1.089921 0.000000 14 H 2.531919 1.089325 1.765919 0.000000 15 H 2.481212 1.088295 1.770420 1.768045 0.000000 16 O 3.627415 4.406689 4.428306 4.963245 5.146784 17 O 4.437042 5.598770 5.720992 6.183991 6.216245 18 H 4.221795 5.461616 5.635876 6.159905 5.926952 19 O 2.038376 2.373865 2.629071 3.332497 2.619519 20 O 2.318582 3.480519 3.899550 4.336002 3.582752 16 17 18 19 20 16 O 0.000000 17 O 1.420389 0.000000 18 H 1.859717 0.964482 0.000000 19 O 2.918977 3.784235 3.382423 0.000000 20 O 2.947397 3.318391 2.681432 1.298200 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882400 -2.341799 1.146483 2 6 0 -2.102069 -1.639450 0.341396 3 1 0 -2.162614 -2.190934 -0.597662 4 1 0 -3.069405 -1.181402 0.538575 5 6 0 -1.029205 -0.569502 0.258813 6 1 0 -0.936210 -0.056641 1.219979 7 6 0 0.328852 -1.114913 -0.167970 8 1 0 0.336382 -1.229137 -1.254638 9 1 0 0.455562 -2.113510 0.254632 10 6 0 1.531839 -0.294446 0.277340 11 1 0 1.543431 -0.200514 1.363301 12 6 0 2.842285 -0.841489 -0.244929 13 1 0 2.847000 -0.849709 -1.334809 14 1 0 2.978198 -1.864204 0.104655 15 1 0 3.680798 -0.241757 0.103788 16 8 0 -1.356788 0.404121 -0.729852 17 8 0 -2.339342 1.278494 -0.193602 18 1 0 -1.792179 2.032656 0.055548 19 8 0 1.439194 1.073234 -0.224678 20 8 0 0.828339 1.868621 0.599663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3208843 1.1558127 0.8453942 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 505.5700229737 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 = 505.5581709149 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: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000841 -0.001029 0.001841 Ang= 0.26 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864046163 A.U. after 15 cycles NFock= 15 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000018327 -0.000003051 -0.000024566 2 6 -0.000042196 -0.000034230 -0.000007270 3 1 -0.000002965 -0.000005299 0.000022540 4 1 0.000017734 0.000043601 0.000006458 5 6 -0.000098165 0.000027607 0.000096085 6 1 0.000014696 -0.000017987 -0.000047605 7 6 0.000065630 -0.000089869 0.000023345 8 1 0.000004155 0.000010256 0.000012768 9 1 -0.000036815 -0.000020228 -0.000047809 10 6 0.000103593 0.000279385 -0.000002876 11 1 -0.000008604 -0.000045569 -0.000029699 12 6 0.000036251 -0.000027967 0.000045750 13 1 0.000009416 0.000011975 0.000019798 14 1 0.000006610 -0.000029735 -0.000018841 15 1 -0.000005886 0.000030071 -0.000013015 16 8 0.000003190 0.000004004 -0.000084111 17 8 0.000001476 -0.000126971 0.000044732 18 1 -0.000027474 0.000198054 -0.000021417 19 8 -0.000255165 -0.000296770 0.000214321 20 8 0.000232846 0.000092726 -0.000188586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296770 RMS 0.000092073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286175 RMS 0.000065301 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.66D-05 DEPred=-4.81D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 7.3690D-01 2.0204D-01 Trust test= 9.68D-01 RLast= 6.73D-02 DXMaxT set to 4.38D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00326 0.00395 0.00414 0.00464 0.00679 Eigenvalues --- 0.00898 0.01199 0.03426 0.04081 0.04156 Eigenvalues --- 0.04789 0.04899 0.05170 0.05624 0.05642 Eigenvalues --- 0.05713 0.05768 0.07584 0.08003 0.08768 Eigenvalues --- 0.12531 0.15905 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16247 0.16913 0.18256 Eigenvalues --- 0.19511 0.19812 0.24647 0.25206 0.26630 Eigenvalues --- 0.29154 0.29908 0.30272 0.32437 0.33843 Eigenvalues --- 0.33935 0.33993 0.34031 0.34085 0.34142 Eigenvalues --- 0.34188 0.34279 0.34320 0.34385 0.36138 Eigenvalues --- 0.38216 0.40932 0.51432 0.58420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.00020912D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93735 0.05851 0.00414 Iteration 1 RMS(Cart)= 0.00393216 RMS(Int)= 0.00002487 Iteration 2 RMS(Cart)= 0.00002345 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06120 0.00002 -0.00006 0.00025 0.00018 2.06138 R2 2.06113 0.00002 -0.00006 0.00025 0.00019 2.06132 R3 2.05662 0.00003 -0.00006 0.00025 0.00019 2.05681 R4 2.86756 -0.00003 -0.00006 0.00012 0.00005 2.86761 R5 2.06622 0.00003 -0.00007 0.00032 0.00026 2.06648 R6 2.88079 -0.00010 -0.00002 -0.00028 -0.00029 2.88049 R7 2.69424 0.00000 -0.00007 0.00009 0.00003 2.69427 R8 2.06487 0.00001 -0.00007 0.00025 0.00018 2.06505 R9 2.06304 0.00004 -0.00006 0.00027 0.00021 2.06325 R10 2.87750 -0.00009 -0.00010 0.00015 0.00005 2.87756 R11 2.05995 0.00003 -0.00007 0.00031 0.00024 2.06019 R12 2.85923 -0.00002 -0.00004 0.00004 0.00000 2.85923 R13 2.75871 -0.00018 -0.00007 -0.00044 -0.00051 2.75820 R14 2.05965 0.00002 -0.00006 0.00023 0.00017 2.05982 R15 2.05853 0.00003 -0.00006 0.00026 0.00020 2.05873 R16 2.05658 0.00003 -0.00006 0.00024 0.00018 2.05676 R17 2.68415 0.00002 -0.00014 0.00008 -0.00007 2.68408 R18 1.82261 0.00018 -0.00013 0.00072 0.00058 1.82319 R19 2.45324 0.00029 -0.00018 0.00077 0.00059 2.45383 A1 1.89767 0.00002 0.00000 0.00015 0.00014 1.89782 A2 1.89261 0.00003 -0.00001 0.00018 0.00018 1.89279 A3 1.93030 -0.00001 0.00000 -0.00003 -0.00004 1.93026 A4 1.89595 0.00002 0.00002 -0.00002 0.00000 1.89595 A5 1.92720 0.00000 -0.00005 0.00014 0.00009 1.92729 A6 1.91934 -0.00004 0.00005 -0.00041 -0.00036 1.91897 A7 1.92093 -0.00001 -0.00004 -0.00012 -0.00016 1.92077 A8 1.97449 -0.00001 0.00004 -0.00028 -0.00024 1.97426 A9 1.93563 0.00004 0.00007 0.00001 0.00008 1.93571 A10 1.91575 0.00001 -0.00006 0.00013 0.00007 1.91582 A11 1.88474 -0.00001 -0.00013 0.00058 0.00045 1.88519 A12 1.82851 -0.00002 0.00011 -0.00028 -0.00016 1.82835 A13 1.89859 0.00007 -0.00006 0.00023 0.00017 1.89876 A14 1.89894 0.00009 0.00012 0.00007 0.00019 1.89913 A15 2.01435 -0.00025 -0.00005 -0.00074 -0.00079 2.01356 A16 1.86351 -0.00002 -0.00001 0.00041 0.00040 1.86391 A17 1.91954 0.00007 -0.00008 0.00027 0.00019 1.91974 A18 1.86289 0.00006 0.00009 -0.00017 -0.00008 1.86281 A19 1.92429 -0.00002 -0.00004 -0.00018 -0.00022 1.92406 A20 1.96979 0.00002 0.00003 -0.00029 -0.00026 1.96953 A21 1.93275 -0.00006 -0.00009 0.00024 0.00015 1.93289 A22 1.94531 0.00000 -0.00001 0.00010 0.00009 1.94540 A23 1.83644 0.00003 -0.00003 0.00060 0.00057 1.83701 A24 1.84937 0.00003 0.00014 -0.00041 -0.00027 1.84911 A25 1.93012 -0.00001 -0.00004 0.00004 0.00000 1.93012 A26 1.91424 -0.00001 0.00003 -0.00014 -0.00011 1.91413 A27 1.93635 -0.00003 0.00003 -0.00020 -0.00018 1.93618 A28 1.88945 0.00002 -0.00002 0.00018 0.00017 1.88961 A29 1.89783 0.00001 0.00001 0.00001 0.00002 1.89785 A30 1.89485 0.00002 0.00000 0.00012 0.00012 1.89497 A31 1.89391 0.00014 0.00025 0.00004 0.00029 1.89420 A32 1.75833 0.00015 0.00035 0.00005 0.00040 1.75873 A33 1.96655 -0.00020 0.00029 -0.00149 -0.00120 1.96535 D1 -0.98705 0.00001 -0.00004 0.00107 0.00103 -0.98602 D2 1.16306 0.00001 -0.00012 0.00095 0.00083 1.16389 D3 -3.07153 0.00000 0.00010 0.00042 0.00052 -3.07101 D4 -3.08831 0.00000 0.00000 0.00081 0.00081 -3.08750 D5 -0.93821 0.00000 -0.00008 0.00069 0.00062 -0.93759 D6 1.11038 -0.00001 0.00014 0.00016 0.00031 1.11069 D7 1.10282 0.00001 -0.00002 0.00101 0.00099 1.10381 D8 -3.03026 0.00001 -0.00010 0.00089 0.00079 -3.02947 D9 -0.98166 0.00000 0.00012 0.00036 0.00048 -0.98118 D10 1.40792 0.00003 -0.00091 -0.00037 -0.00129 1.40663 D11 -0.61595 -0.00003 -0.00094 -0.00102 -0.00196 -0.61791 D12 -2.70866 -0.00001 -0.00110 -0.00037 -0.00147 -2.71013 D13 -2.72230 0.00001 -0.00098 -0.00064 -0.00161 -2.72392 D14 1.53701 -0.00005 -0.00100 -0.00129 -0.00229 1.53473 D15 -0.55570 -0.00003 -0.00117 -0.00063 -0.00180 -0.55749 D16 -0.70252 0.00000 -0.00109 -0.00005 -0.00114 -0.70366 D17 -2.72639 -0.00006 -0.00112 -0.00070 -0.00181 -2.72820 D18 1.46409 -0.00004 -0.00128 -0.00004 -0.00133 1.46277 D19 1.35594 0.00001 -0.00027 0.00195 0.00167 1.35761 D20 -0.75012 0.00001 -0.00019 0.00172 0.00154 -0.74858 D21 -2.79132 0.00001 -0.00012 0.00145 0.00133 -2.78999 D22 1.01261 0.00001 -0.00017 0.00233 0.00216 1.01477 D23 -3.08261 0.00002 -0.00019 0.00211 0.00192 -3.08069 D24 -1.01259 0.00002 -0.00006 0.00156 0.00150 -1.01109 D25 -3.11497 -0.00003 -0.00035 0.00230 0.00195 -3.11302 D26 -0.92700 -0.00002 -0.00037 0.00208 0.00171 -0.92529 D27 1.14301 -0.00002 -0.00024 0.00153 0.00130 1.14431 D28 -1.09974 0.00001 -0.00035 0.00283 0.00248 -1.09726 D29 1.08823 0.00002 -0.00037 0.00261 0.00224 1.09047 D30 -3.12494 0.00002 -0.00024 0.00206 0.00183 -3.12311 D31 1.04936 -0.00001 0.00002 0.00012 0.00014 1.04949 D32 -1.03324 -0.00002 0.00005 -0.00005 0.00000 -1.03324 D33 -3.12645 -0.00002 0.00002 0.00002 0.00004 -3.12640 D34 -3.05728 -0.00002 -0.00001 -0.00027 -0.00028 -3.05756 D35 1.14331 -0.00002 0.00002 -0.00043 -0.00042 1.14289 D36 -0.94990 -0.00002 -0.00001 -0.00037 -0.00038 -0.95028 D37 -1.06861 0.00004 0.00003 0.00026 0.00029 -1.06832 D38 3.13198 0.00003 0.00005 0.00010 0.00015 3.13213 D39 1.03877 0.00003 0.00002 0.00017 0.00019 1.03896 D40 1.57958 -0.00009 -0.00071 -0.00718 -0.00789 1.57169 D41 -0.49944 -0.00005 -0.00060 -0.00744 -0.00804 -0.50748 D42 -2.56195 -0.00009 -0.00064 -0.00765 -0.00830 -2.57025 D43 1.74917 0.00010 -0.00012 0.01687 0.01676 1.76593 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.021138 0.001800 NO RMS Displacement 0.003926 0.001200 NO Predicted change in Energy=-2.534024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.893088 -2.333173 -1.150514 2 6 0 2.108105 -1.633997 -0.341291 3 1 0 2.168285 -2.189861 0.595321 4 1 0 3.074248 -1.171144 -0.533609 5 6 0 1.031188 -0.568272 -0.256371 6 1 0 0.938377 -0.051742 -1.215742 7 6 0 -0.325522 -1.120701 0.165082 8 1 0 -0.334611 -1.241061 1.251170 9 1 0 -0.448551 -2.117205 -0.263789 10 6 0 -1.529903 -0.301017 -0.277990 11 1 0 -1.540587 -0.202916 -1.363720 12 6 0 -2.839452 -0.853397 0.240903 13 1 0 -2.845095 -0.866062 1.330827 14 1 0 -2.972515 -1.875059 -0.113161 15 1 0 -3.679081 -0.254088 -0.106155 16 8 0 1.352842 0.402050 0.737494 17 8 0 2.331828 1.283948 0.207170 18 1 0 1.783702 2.043309 -0.024668 19 8 0 -1.441232 1.064400 0.230080 20 8 0 -0.822718 1.861838 -0.587027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090836 0.000000 3 H 1.773192 1.090802 0.000000 4 H 1.768056 1.088417 1.770039 0.000000 5 C 2.158064 1.517475 2.155904 2.148118 0.000000 6 H 2.473996 2.153244 3.060095 2.506055 1.093532 7 C 2.850107 2.538194 2.747232 3.471189 1.524291 8 H 3.453033 2.942311 2.755875 3.848460 2.142599 9 H 2.513204 2.603072 2.755209 3.657587 2.142165 10 C 4.075269 3.875041 4.243465 4.692619 2.575088 11 H 4.046428 4.050470 4.641285 4.787824 2.823780 12 C 5.150021 5.042480 5.195111 5.972661 3.912854 13 H 5.546155 5.283927 5.237116 6.213519 4.199219 14 H 4.996005 5.091450 5.198930 6.102100 4.214005 15 H 6.038406 5.954071 6.199272 6.828702 4.723125 16 O 3.367178 2.424806 2.720876 2.655915 1.425746 17 O 3.888363 2.977459 3.499252 2.669723 2.310250 18 H 4.520297 3.705140 4.295581 3.501034 2.727695 19 O 4.956534 4.495064 4.873626 5.096120 3.002517 20 O 5.029039 4.568475 5.173037 4.938439 3.074367 6 7 8 9 10 6 H 0.000000 7 C 2.155642 0.000000 8 H 3.020039 1.092775 0.000000 9 H 2.663817 1.091827 1.753771 0.000000 10 C 2.652154 1.522737 2.156557 2.113779 0.000000 11 H 2.487974 2.157764 3.061009 2.463106 1.090205 12 C 4.127525 2.529238 2.728581 2.751060 1.513041 13 H 4.632795 2.787839 2.539586 3.138723 2.153439 14 H 4.453679 2.766414 3.036757 2.540024 2.141474 15 H 4.753214 3.474327 3.741915 3.732610 2.156548 16 O 2.047642 2.337377 2.410638 3.254877 3.136196 17 O 2.398011 3.584079 3.817788 4.418162 4.202435 18 H 2.553913 3.807334 4.111216 4.727579 4.066941 19 O 2.999785 2.454322 2.753613 3.369263 1.459576 20 O 2.675542 3.115832 3.639395 4.009646 2.296422 11 12 13 14 15 11 H 0.000000 12 C 2.164483 0.000000 13 H 3.066281 1.090012 0.000000 14 H 2.531872 1.089431 1.766185 0.000000 15 H 2.481379 1.088392 1.770583 1.768285 0.000000 16 O 3.626709 4.404325 4.425248 4.961608 5.144172 17 O 4.435546 5.595670 5.717139 6.182071 6.212468 18 H 4.229597 5.462141 5.632723 6.163038 5.926776 19 O 2.038666 2.373412 2.628528 3.332126 2.619052 20 O 2.319870 3.482123 3.899950 4.337116 3.587086 16 17 18 19 20 16 O 0.000000 17 O 1.420353 0.000000 18 H 1.860177 0.964790 0.000000 19 O 2.915994 3.779512 3.379846 0.000000 20 O 2.935711 3.303917 2.672566 1.298511 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.879754 -2.344935 1.144599 2 6 0 -2.099153 -1.642400 0.339471 3 1 0 -2.158151 -2.193477 -0.600040 4 1 0 -3.067125 -1.185030 0.535671 5 6 0 -1.027254 -0.571302 0.258761 6 1 0 -0.935412 -0.059531 1.220773 7 6 0 0.331356 -1.115218 -0.167612 8 1 0 0.339412 -1.229677 -1.254346 9 1 0 0.459574 -2.113444 0.255697 10 6 0 1.532614 -0.292416 0.278151 11 1 0 1.544432 -0.200123 1.364378 12 6 0 2.843922 -0.835975 -0.245594 13 1 0 2.848032 -0.842737 -1.335577 14 1 0 2.982181 -1.858909 0.102759 15 1 0 3.681301 -0.234699 0.103490 16 8 0 -1.354800 0.402878 -0.729388 17 8 0 -2.337042 1.277402 -0.192909 18 1 0 -1.792063 2.038009 0.042238 19 8 0 1.436947 1.075299 -0.222413 20 8 0 0.815979 1.865472 0.599873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3226213 1.1578273 0.8466061 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 505.7615373985 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 = 505.7496880407 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000294 0.000259 -0.000811 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864046096 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003658 0.000036791 0.000027032 2 6 0.000028345 -0.000004346 0.000025272 3 1 0.000002590 0.000019500 -0.000036138 4 1 -0.000017151 -0.000019690 0.000001430 5 6 -0.000017451 0.000049283 -0.000044086 6 1 0.000056198 -0.000033418 0.000111659 7 6 0.000011738 -0.000074056 -0.000022929 8 1 -0.000003243 0.000006874 -0.000055819 9 1 -0.000011046 0.000036517 0.000003506 10 6 0.000005415 0.000103251 0.000105728 11 1 -0.000018476 -0.000018032 0.000060481 12 6 -0.000028211 -0.000031266 0.000001569 13 1 0.000011645 0.000004034 -0.000045101 14 1 -0.000001200 0.000040105 0.000016531 15 1 0.000019126 -0.000023499 0.000013914 16 8 0.000027625 -0.000089416 -0.000037037 17 8 -0.000009654 0.000169133 0.000005719 18 1 0.000044043 -0.000205874 -0.000026494 19 8 -0.000071292 -0.000116928 -0.000102829 20 8 -0.000032658 0.000151038 -0.000002405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205874 RMS 0.000058934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345817 RMS 0.000076733 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 6.70D-08 DEPred=-2.53D-06 R=-2.64D-02 Trust test=-2.64D-02 RLast= 2.35D-02 DXMaxT set to 2.19D-01 ITU= -1 1 0 1 1 0 Eigenvalues --- 0.00328 0.00402 0.00412 0.00464 0.00809 Eigenvalues --- 0.01093 0.01368 0.03431 0.04061 0.04173 Eigenvalues --- 0.04819 0.04834 0.05228 0.05624 0.05638 Eigenvalues --- 0.05716 0.05769 0.07570 0.08041 0.08754 Eigenvalues --- 0.12534 0.15896 0.15946 0.16000 0.16000 Eigenvalues --- 0.16020 0.16036 0.16168 0.16915 0.17977 Eigenvalues --- 0.19513 0.19683 0.24928 0.25529 0.27875 Eigenvalues --- 0.29048 0.29923 0.30679 0.32072 0.33916 Eigenvalues --- 0.33932 0.33999 0.34053 0.34120 0.34168 Eigenvalues --- 0.34240 0.34309 0.34357 0.35728 0.37026 Eigenvalues --- 0.40084 0.41664 0.50976 0.57397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.09832235D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48491 0.53087 0.00775 -0.02353 Iteration 1 RMS(Cart)= 0.00282935 RMS(Int)= 0.00001176 Iteration 2 RMS(Cart)= 0.00001108 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06138 -0.00005 -0.00006 -0.00001 -0.00007 2.06132 R2 2.06132 -0.00004 -0.00006 0.00000 -0.00006 2.06126 R3 2.05681 -0.00002 -0.00007 0.00004 -0.00003 2.05678 R4 2.86761 -0.00001 0.00006 -0.00010 -0.00004 2.86758 R5 2.06648 -0.00012 -0.00008 -0.00007 -0.00016 2.06632 R6 2.88049 0.00007 0.00019 -0.00013 0.00007 2.88056 R7 2.69427 -0.00011 -0.00001 -0.00015 -0.00016 2.69411 R8 2.06505 -0.00006 -0.00005 -0.00003 -0.00008 2.06496 R9 2.06325 -0.00003 -0.00008 0.00004 -0.00004 2.06321 R10 2.87756 0.00014 0.00001 0.00018 0.00019 2.87775 R11 2.06019 -0.00006 -0.00008 0.00000 -0.00008 2.06011 R12 2.85923 0.00000 0.00007 -0.00009 -0.00002 2.85922 R13 2.75820 -0.00001 0.00024 -0.00039 -0.00015 2.75805 R14 2.05982 -0.00005 -0.00005 -0.00001 -0.00007 2.05976 R15 2.05873 -0.00004 -0.00007 0.00002 -0.00006 2.05867 R16 2.05676 -0.00003 -0.00006 0.00002 -0.00004 2.05672 R17 2.68408 0.00001 -0.00002 -0.00005 -0.00007 2.68400 R18 1.82319 -0.00018 -0.00024 0.00011 -0.00013 1.82306 R19 2.45383 0.00008 -0.00028 0.00036 0.00007 2.45390 A1 1.89782 0.00001 -0.00009 0.00012 0.00004 1.89786 A2 1.89279 0.00000 -0.00010 0.00011 0.00001 1.89280 A3 1.93026 -0.00002 0.00003 -0.00010 -0.00006 1.93019 A4 1.89595 -0.00001 -0.00002 0.00002 0.00000 1.89595 A5 1.92729 0.00001 -0.00003 0.00004 0.00001 1.92730 A6 1.91897 0.00002 0.00020 -0.00018 0.00001 1.91899 A7 1.92077 0.00000 0.00008 -0.00022 -0.00013 1.92063 A8 1.97426 -0.00003 0.00014 -0.00019 -0.00005 1.97421 A9 1.93571 -0.00005 0.00001 -0.00015 -0.00014 1.93557 A10 1.91582 0.00003 -0.00003 0.00024 0.00021 1.91603 A11 1.88519 -0.00002 -0.00027 0.00012 -0.00014 1.88505 A12 1.82835 0.00007 0.00004 0.00022 0.00026 1.82861 A13 1.89876 -0.00010 -0.00009 0.00001 -0.00008 1.89869 A14 1.89913 -0.00010 -0.00006 -0.00009 -0.00015 1.89898 A15 2.01356 0.00035 0.00035 0.00031 0.00066 2.01422 A16 1.86391 0.00005 -0.00020 0.00015 -0.00006 1.86385 A17 1.91974 -0.00011 -0.00013 -0.00003 -0.00016 1.91958 A18 1.86281 -0.00011 0.00010 -0.00037 -0.00027 1.86254 A19 1.92406 0.00001 0.00009 -0.00010 -0.00001 1.92405 A20 1.96953 -0.00013 0.00016 -0.00055 -0.00039 1.96914 A21 1.93289 0.00022 -0.00017 0.00091 0.00075 1.93364 A22 1.94540 0.00004 -0.00002 -0.00022 -0.00024 1.94516 A23 1.83701 -0.00003 -0.00025 0.00040 0.00015 1.83716 A24 1.84911 -0.00009 0.00016 -0.00036 -0.00020 1.84891 A25 1.93012 -0.00002 0.00002 -0.00011 -0.00009 1.93003 A26 1.91413 0.00001 0.00006 -0.00003 0.00003 1.91416 A27 1.93618 0.00001 0.00011 -0.00007 0.00003 1.93621 A28 1.88961 0.00000 -0.00010 0.00011 0.00002 1.88963 A29 1.89785 0.00000 -0.00003 0.00003 0.00001 1.89785 A30 1.89497 -0.00001 -0.00007 0.00007 0.00000 1.89498 A31 1.89420 -0.00011 -0.00016 0.00018 0.00002 1.89421 A32 1.75873 -0.00010 -0.00019 0.00020 0.00001 1.75874 A33 1.96535 0.00029 0.00063 -0.00011 0.00053 1.96587 D1 -0.98602 -0.00002 -0.00053 0.00054 0.00001 -0.98601 D2 1.16389 -0.00001 -0.00041 0.00056 0.00015 1.16404 D3 -3.07101 0.00003 -0.00026 0.00062 0.00036 -3.07065 D4 -3.08750 -0.00002 -0.00043 0.00042 -0.00001 -3.08751 D5 -0.93759 0.00000 -0.00030 0.00044 0.00014 -0.93745 D6 1.11069 0.00003 -0.00015 0.00050 0.00035 1.11104 D7 1.10381 -0.00003 -0.00051 0.00050 -0.00002 1.10379 D8 -3.02947 -0.00001 -0.00039 0.00052 0.00013 -3.02934 D9 -0.98118 0.00003 -0.00024 0.00057 0.00033 -0.98085 D10 1.40663 -0.00004 -0.00002 -0.00138 -0.00141 1.40523 D11 -0.61791 0.00001 0.00030 -0.00151 -0.00122 -0.61913 D12 -2.71013 -0.00001 -0.00002 -0.00118 -0.00120 -2.71133 D13 -2.72392 -0.00003 0.00016 -0.00161 -0.00145 -2.72537 D14 1.53473 0.00001 0.00048 -0.00175 -0.00126 1.53346 D15 -0.55749 0.00000 0.00017 -0.00141 -0.00124 -0.55873 D16 -0.70366 -0.00001 -0.00014 -0.00124 -0.00138 -0.70504 D17 -2.72820 0.00004 0.00018 -0.00137 -0.00119 -2.72939 D18 1.46277 0.00002 -0.00014 -0.00104 -0.00117 1.46160 D19 1.35761 -0.00002 -0.00097 0.00026 -0.00071 1.35690 D20 -0.74858 0.00001 -0.00091 0.00054 -0.00037 -0.74895 D21 -2.78999 -0.00004 -0.00077 0.00009 -0.00068 -2.79067 D22 1.01477 0.00003 -0.00109 0.00033 -0.00077 1.01400 D23 -3.08069 -0.00002 -0.00093 -0.00045 -0.00139 -3.08208 D24 -1.01109 -0.00007 -0.00074 -0.00064 -0.00139 -1.01248 D25 -3.11302 0.00007 -0.00106 0.00055 -0.00051 -3.11352 D26 -0.92529 0.00003 -0.00090 -0.00023 -0.00112 -0.92641 D27 1.14431 -0.00003 -0.00071 -0.00042 -0.00112 1.14319 D28 -1.09726 0.00001 -0.00131 0.00051 -0.00080 -1.09806 D29 1.09047 -0.00003 -0.00115 -0.00027 -0.00142 1.08905 D30 -3.12311 -0.00008 -0.00096 -0.00046 -0.00142 -3.12453 D31 1.04949 0.00006 -0.00010 0.00048 0.00038 1.04987 D32 -1.03324 0.00006 -0.00003 0.00042 0.00039 -1.03284 D33 -3.12640 0.00006 -0.00005 0.00040 0.00035 -3.12606 D34 -3.05756 0.00001 0.00013 -0.00025 -0.00013 -3.05769 D35 1.14289 0.00001 0.00020 -0.00031 -0.00011 1.14278 D36 -0.95028 0.00000 0.00018 -0.00033 -0.00015 -0.95043 D37 -1.06832 -0.00007 -0.00009 -0.00009 -0.00018 -1.06851 D38 3.13213 -0.00007 -0.00002 -0.00014 -0.00017 3.13196 D39 1.03896 -0.00007 -0.00004 -0.00017 -0.00021 1.03875 D40 1.57169 0.00011 0.00342 -0.00171 0.00171 1.57339 D41 -0.50748 0.00001 0.00354 -0.00230 0.00124 -0.50624 D42 -2.57025 0.00002 0.00361 -0.00207 0.00154 -2.56870 D43 1.76593 -0.00017 -0.00971 -0.00107 -0.01077 1.75515 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.018209 0.001800 NO RMS Displacement 0.002831 0.001200 NO Predicted change in Energy=-1.695920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.893491 -2.333223 -1.149337 2 6 0 2.108256 -1.634053 -0.340087 3 1 0 2.167676 -2.189784 0.596618 4 1 0 3.074657 -1.171550 -0.531873 5 6 0 1.031630 -0.567994 -0.256018 6 1 0 0.939705 -0.051702 -1.215508 7 6 0 -0.325476 -1.119986 0.164858 8 1 0 -0.334587 -1.241402 1.250785 9 1 0 -0.448911 -2.116025 -0.264921 10 6 0 -1.530026 -0.299836 -0.277241 11 1 0 -1.540544 -0.200160 -1.362786 12 6 0 -2.839330 -0.854147 0.240188 13 1 0 -2.845321 -0.868586 1.330053 14 1 0 -2.971426 -1.875309 -0.115585 15 1 0 -3.679310 -0.254969 -0.106176 16 8 0 1.353323 0.402477 0.737566 17 8 0 2.333484 1.283237 0.207627 18 1 0 1.784799 2.038949 -0.034303 19 8 0 -1.443069 1.064789 0.233025 20 8 0 -0.826624 1.865122 -0.582876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090801 0.000000 3 H 1.773164 1.090772 0.000000 4 H 1.768021 1.088403 1.770002 0.000000 5 C 2.157975 1.517456 2.155873 2.148100 0.000000 6 H 2.473747 2.153070 3.059919 2.505880 1.093448 7 C 2.850065 2.538166 2.747124 3.471166 1.524325 8 H 3.452099 2.941519 2.754756 3.847816 2.142540 9 H 2.513208 2.603277 2.755760 3.657707 2.142073 10 C 4.076234 3.875717 4.243646 4.693381 2.575740 11 H 4.048224 4.051630 4.642064 4.788955 2.824237 12 C 5.149567 5.042180 5.194330 5.972609 3.913110 13 H 5.545167 5.283298 5.235802 6.213267 4.199609 14 H 4.994572 5.090361 5.197739 6.101122 4.213460 15 H 6.038496 5.954201 6.198763 6.829158 4.723704 16 O 3.366933 2.424606 2.720818 2.655565 1.425661 17 O 3.887637 2.976793 3.498668 2.668740 2.310162 18 H 4.513425 3.699875 4.292649 3.495513 2.722605 19 O 4.958835 4.497123 4.874620 5.098639 3.004875 20 O 5.034482 4.573477 5.176804 4.944084 3.078961 6 7 8 9 10 6 H 0.000000 7 C 2.155765 0.000000 8 H 3.020232 1.092731 0.000000 9 H 2.663324 1.091806 1.753682 0.000000 10 C 2.653579 1.522839 2.156498 2.113647 0.000000 11 H 2.489049 2.157816 3.060926 2.463231 1.090162 12 C 4.128446 2.528993 2.728554 2.749832 1.513033 13 H 4.633961 2.787561 2.539500 3.137328 2.153340 14 H 4.453349 2.765902 3.036729 2.538371 2.141467 15 H 4.754706 3.474178 3.741866 3.731515 2.156547 16 O 2.047402 2.337574 2.411383 3.255131 3.136364 17 O 2.397915 3.584324 3.818453 4.418145 4.203323 18 H 2.545633 3.804182 4.111441 4.722971 4.064111 19 O 3.003732 2.454975 2.753740 3.369552 1.459498 20 O 2.682229 3.117872 3.640728 4.011645 2.296787 11 12 13 14 15 11 H 0.000000 12 C 2.164271 0.000000 13 H 3.066043 1.089977 0.000000 14 H 2.531612 1.089402 1.766144 0.000000 15 H 2.481207 1.088370 1.770541 1.768245 0.000000 16 O 3.626171 4.405091 4.426652 4.961817 5.145049 17 O 4.435624 5.597095 5.719283 6.182471 6.214357 18 H 4.223314 5.461494 5.635001 6.160333 5.926526 19 O 2.038679 2.373165 2.628254 3.331904 2.618701 20 O 2.320201 3.481787 3.899691 4.336976 3.586062 16 17 18 19 20 16 O 0.000000 17 O 1.420313 0.000000 18 H 1.860106 0.964721 0.000000 19 O 2.917709 3.782951 3.382245 0.000000 20 O 2.938549 3.309044 2.674075 1.298550 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882300 -2.344475 1.143121 2 6 0 -2.100873 -1.641421 0.338268 3 1 0 -2.159491 -2.191899 -0.601584 4 1 0 -3.068761 -1.183747 0.534093 5 6 0 -1.028445 -0.570778 0.258934 6 1 0 -0.937139 -0.059746 1.221295 7 6 0 0.330164 -1.115108 -0.167041 8 1 0 0.338208 -1.230148 -1.253670 9 1 0 0.458007 -2.113158 0.256741 10 6 0 1.532196 -0.292948 0.278170 11 1 0 1.543863 -0.199570 1.364263 12 6 0 2.842876 -0.839216 -0.244304 13 1 0 2.847386 -0.847271 -1.334242 14 1 0 2.979371 -1.861924 0.105314 15 1 0 3.681049 -0.238860 0.104389 16 8 0 -1.355241 0.404237 -0.728517 17 8 0 -2.338010 1.278132 -0.192083 18 1 0 -1.791874 2.034514 0.053497 19 8 0 1.439309 1.074289 -0.223995 20 8 0 0.820964 1.867482 0.597422 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3219793 1.1571169 0.8459008 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 505.6775214355 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 = 505.6656699550 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 -0.000065 0.000414 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864047785 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000007265 0.000012480 0.000013519 2 6 0.000014892 -0.000019527 -0.000002037 3 1 -0.000002393 0.000011788 -0.000022052 4 1 -0.000016579 -0.000010466 0.000001383 5 6 -0.000015065 -0.000005936 0.000013480 6 1 -0.000003665 -0.000009430 0.000025238 7 6 0.000012753 0.000006839 -0.000018719 8 1 0.000003193 0.000003048 -0.000023550 9 1 -0.000004487 0.000026008 -0.000002895 10 6 0.000032891 0.000055468 0.000043339 11 1 0.000002142 0.000003142 0.000027658 12 6 -0.000035938 -0.000032644 0.000008854 13 1 0.000002678 0.000001320 -0.000020438 14 1 -0.000004998 0.000023556 0.000011089 15 1 0.000011727 -0.000012940 0.000010426 16 8 -0.000003995 -0.000010326 -0.000005537 17 8 -0.000026069 0.000063844 -0.000023519 18 1 0.000035388 -0.000059812 0.000020656 19 8 -0.000012003 -0.000065187 -0.000062576 20 8 0.000002261 0.000018777 0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065187 RMS 0.000024239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071824 RMS 0.000016604 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.69D-06 DEPred=-1.70D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 3.6845D-01 3.7200D-02 Trust test= 9.96D-01 RLast= 1.24D-02 DXMaxT set to 2.19D-01 ITU= 1 -1 1 0 1 1 0 Eigenvalues --- 0.00323 0.00408 0.00415 0.00464 0.00766 Eigenvalues --- 0.01100 0.01423 0.03436 0.04019 0.04178 Eigenvalues --- 0.04837 0.04953 0.05233 0.05621 0.05640 Eigenvalues --- 0.05716 0.05770 0.07594 0.08095 0.08743 Eigenvalues --- 0.12553 0.15819 0.15973 0.16000 0.16005 Eigenvalues --- 0.16017 0.16068 0.16100 0.16920 0.18138 Eigenvalues --- 0.19498 0.19556 0.25099 0.25961 0.27262 Eigenvalues --- 0.29076 0.29909 0.30578 0.32099 0.33917 Eigenvalues --- 0.33933 0.34002 0.34065 0.34121 0.34168 Eigenvalues --- 0.34234 0.34310 0.34361 0.35430 0.37654 Eigenvalues --- 0.39809 0.41383 0.52327 0.57383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.83375110D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04372 -0.04314 -0.01560 0.00507 0.00996 Iteration 1 RMS(Cart)= 0.00057690 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06132 -0.00002 -0.00003 -0.00003 -0.00005 2.06126 R2 2.06126 -0.00002 -0.00003 -0.00004 -0.00006 2.06120 R3 2.05678 -0.00002 -0.00002 -0.00002 -0.00005 2.05674 R4 2.86758 0.00001 -0.00005 0.00009 0.00005 2.86762 R5 2.06632 -0.00003 -0.00004 -0.00003 -0.00007 2.06625 R6 2.88056 -0.00003 -0.00002 -0.00009 -0.00011 2.88045 R7 2.69411 -0.00001 -0.00002 -0.00003 -0.00004 2.69407 R8 2.06496 -0.00002 -0.00003 -0.00003 -0.00006 2.06490 R9 2.06321 -0.00002 -0.00002 -0.00004 -0.00006 2.06315 R10 2.87775 -0.00001 -0.00002 -0.00001 -0.00003 2.87772 R11 2.06011 -0.00003 -0.00003 -0.00003 -0.00006 2.06004 R12 2.85922 0.00003 -0.00004 0.00017 0.00013 2.85935 R13 2.75805 -0.00006 -0.00001 -0.00025 -0.00025 2.75780 R14 2.05976 -0.00002 -0.00003 -0.00003 -0.00006 2.05970 R15 2.05867 -0.00002 -0.00002 -0.00004 -0.00007 2.05860 R16 2.05672 -0.00002 -0.00002 -0.00002 -0.00005 2.05667 R17 2.68400 0.00001 0.00000 -0.00002 -0.00002 2.68398 R18 1.82306 -0.00007 -0.00005 -0.00008 -0.00012 1.82294 R19 2.45390 0.00001 -0.00003 0.00006 0.00004 2.45394 A1 1.89786 0.00000 0.00001 -0.00001 0.00000 1.89785 A2 1.89280 0.00000 0.00001 -0.00002 -0.00002 1.89278 A3 1.93019 0.00000 -0.00001 0.00004 0.00003 1.93023 A4 1.89595 0.00000 0.00001 -0.00002 -0.00001 1.89594 A5 1.92730 0.00000 -0.00001 0.00000 -0.00001 1.92729 A6 1.91899 0.00000 0.00000 0.00000 0.00001 1.91899 A7 1.92063 0.00000 -0.00001 0.00002 0.00001 1.92064 A8 1.97421 0.00000 0.00000 0.00000 0.00000 1.97420 A9 1.93557 0.00000 -0.00002 0.00004 0.00002 1.93559 A10 1.91603 0.00000 0.00000 -0.00004 -0.00004 1.91599 A11 1.88505 0.00000 -0.00001 -0.00002 -0.00003 1.88502 A12 1.82861 0.00001 0.00004 0.00000 0.00005 1.82866 A13 1.89869 -0.00002 -0.00001 -0.00005 -0.00006 1.89862 A14 1.89898 -0.00001 -0.00001 -0.00002 -0.00003 1.89896 A15 2.01422 0.00005 0.00004 0.00018 0.00023 2.01445 A16 1.86385 0.00001 0.00000 0.00005 0.00005 1.86390 A17 1.91958 -0.00001 -0.00001 0.00001 0.00000 1.91958 A18 1.86254 -0.00003 -0.00002 -0.00018 -0.00020 1.86234 A19 1.92405 0.00000 0.00000 -0.00010 -0.00010 1.92396 A20 1.96914 -0.00002 -0.00002 -0.00005 -0.00007 1.96907 A21 1.93364 0.00003 0.00006 0.00019 0.00025 1.93388 A22 1.94516 0.00001 -0.00002 0.00001 -0.00001 1.94515 A23 1.83716 -0.00001 -0.00001 -0.00010 -0.00012 1.83704 A24 1.84891 0.00000 0.00000 0.00005 0.00005 1.84896 A25 1.93003 -0.00001 -0.00002 -0.00004 -0.00005 1.92997 A26 1.91416 0.00001 0.00000 0.00008 0.00009 1.91424 A27 1.93621 0.00001 0.00000 0.00004 0.00004 1.93625 A28 1.88963 0.00000 0.00000 -0.00001 -0.00001 1.88962 A29 1.89785 0.00000 0.00001 -0.00004 -0.00003 1.89782 A30 1.89498 -0.00001 0.00000 -0.00003 -0.00003 1.89495 A31 1.89421 0.00000 0.00004 -0.00003 0.00001 1.89422 A32 1.75874 -0.00001 0.00004 -0.00010 -0.00006 1.75868 A33 1.96587 0.00004 0.00006 0.00009 0.00015 1.96602 D1 -0.98601 0.00000 0.00000 0.00016 0.00015 -0.98586 D2 1.16404 0.00000 -0.00002 0.00012 0.00010 1.16414 D3 -3.07065 0.00000 0.00003 0.00014 0.00017 -3.07048 D4 -3.08751 0.00000 0.00000 0.00014 0.00014 -3.08737 D5 -0.93745 0.00000 -0.00001 0.00010 0.00009 -0.93737 D6 1.11104 0.00000 0.00003 0.00012 0.00016 1.11120 D7 1.10379 0.00000 0.00000 0.00016 0.00015 1.10395 D8 -3.02934 0.00000 -0.00001 0.00012 0.00010 -3.02924 D9 -0.98085 0.00000 0.00003 0.00014 0.00017 -0.98068 D10 1.40523 0.00000 0.00008 -0.00006 0.00003 1.40525 D11 -0.61913 0.00000 0.00010 -0.00008 0.00002 -0.61911 D12 -2.71133 0.00001 0.00010 0.00004 0.00014 -2.71118 D13 -2.72537 0.00000 0.00007 -0.00006 0.00000 -2.72536 D14 1.53346 0.00000 0.00008 -0.00008 0.00000 1.53346 D15 -0.55873 0.00001 0.00008 0.00004 0.00012 -0.55861 D16 -0.70504 0.00000 0.00008 -0.00010 -0.00003 -0.70506 D17 -2.72939 0.00000 0.00009 -0.00013 -0.00003 -2.72943 D18 1.46160 0.00001 0.00010 0.00000 0.00009 1.46169 D19 1.35690 0.00000 -0.00002 0.00014 0.00012 1.35702 D20 -0.74895 0.00000 0.00001 0.00010 0.00011 -0.74884 D21 -2.79067 0.00000 -0.00001 0.00016 0.00015 -2.79052 D22 1.01400 0.00000 -0.00006 0.00091 0.00085 1.01485 D23 -3.08208 0.00000 -0.00011 0.00082 0.00071 -3.08137 D24 -1.01248 0.00000 -0.00008 0.00098 0.00090 -1.01158 D25 -3.11352 0.00001 -0.00005 0.00098 0.00094 -3.11259 D26 -0.92641 0.00000 -0.00009 0.00089 0.00080 -0.92561 D27 1.14319 0.00001 -0.00007 0.00105 0.00099 1.14418 D28 -1.09806 0.00000 -0.00007 0.00095 0.00088 -1.09718 D29 1.08905 0.00000 -0.00011 0.00086 0.00074 1.08979 D30 -3.12453 0.00000 -0.00009 0.00102 0.00093 -3.12360 D31 1.04987 0.00001 0.00003 0.00007 0.00010 1.04997 D32 -1.03284 0.00001 0.00004 0.00005 0.00009 -1.03275 D33 -3.12606 0.00001 0.00003 0.00002 0.00005 -3.12601 D34 -3.05769 0.00000 0.00000 -0.00009 -0.00009 -3.05778 D35 1.14278 0.00000 0.00000 -0.00010 -0.00010 1.14269 D36 -0.95043 0.00000 0.00000 -0.00014 -0.00014 -0.95057 D37 -1.06851 -0.00001 -0.00003 -0.00017 -0.00020 -1.06870 D38 3.13196 -0.00001 -0.00002 -0.00019 -0.00021 3.13176 D39 1.03875 -0.00001 -0.00003 -0.00022 -0.00025 1.03850 D40 1.57339 0.00000 0.00023 -0.00089 -0.00066 1.57273 D41 -0.50624 0.00000 0.00021 -0.00082 -0.00061 -0.50685 D42 -2.56870 0.00000 0.00024 -0.00081 -0.00057 -2.56928 D43 1.75515 0.00000 -0.00005 -0.00038 -0.00043 1.75472 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002459 0.001800 NO RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-5.952083D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.893673 -2.332810 -1.149741 2 6 0 2.108270 -1.634002 -0.340172 3 1 0 2.167433 -2.190107 0.596289 4 1 0 3.074729 -1.171505 -0.531533 5 6 0 1.031684 -0.567884 -0.255891 6 1 0 0.939903 -0.051290 -1.215190 7 6 0 -0.325472 -1.119920 0.164560 8 1 0 -0.334706 -1.241670 1.250414 9 1 0 -0.448866 -2.115775 -0.265577 10 6 0 -1.530110 -0.299876 -0.277445 11 1 0 -1.540931 -0.200726 -1.363001 12 6 0 -2.839289 -0.854079 0.240621 13 1 0 -2.844900 -0.868056 1.330465 14 1 0 -2.971515 -1.875360 -0.114654 15 1 0 -3.679406 -0.255094 -0.105664 16 8 0 1.353303 0.402260 0.738004 17 8 0 2.333448 1.283219 0.208402 18 1 0 1.784682 2.038753 -0.033639 19 8 0 -1.443147 1.064935 0.231937 20 8 0 -0.826384 1.864835 -0.584177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090772 0.000000 3 H 1.773113 1.090739 0.000000 4 H 1.767966 1.088378 1.769949 0.000000 5 C 2.157997 1.517481 2.155862 2.148108 0.000000 6 H 2.473721 2.153071 3.059873 2.505943 1.093411 7 C 2.850104 2.538137 2.747047 3.471106 1.524269 8 H 3.452102 2.941432 2.754653 3.847663 2.142421 9 H 2.513233 2.603193 2.755605 3.657608 2.141982 10 C 4.076274 3.875775 4.243608 4.693489 2.575866 11 H 4.048181 4.051805 4.642027 4.789370 2.824685 12 C 5.149823 5.042216 5.194106 5.972653 3.913166 13 H 5.545358 5.283142 5.235486 6.212980 4.199349 14 H 4.995069 5.090513 5.197431 6.101333 4.213674 15 H 6.038726 5.954291 6.198592 6.829313 4.723852 16 O 3.366925 2.424624 2.720892 2.655516 1.425638 17 O 3.887623 2.976880 3.498858 2.668832 2.310138 18 H 4.513106 3.699703 4.292617 3.495408 2.722308 19 O 4.958637 4.497126 4.874869 5.098604 3.004808 20 O 5.033766 4.573139 5.176775 4.943765 3.078687 6 7 8 9 10 6 H 0.000000 7 C 2.155657 0.000000 8 H 3.020073 1.092698 0.000000 9 H 2.663183 1.091774 1.753659 0.000000 10 C 2.653700 1.522824 2.156460 2.113461 0.000000 11 H 2.489722 2.157707 3.060798 2.462591 1.090128 12 C 4.128698 2.528978 2.728157 2.749951 1.513104 13 H 4.633810 2.787523 2.539107 3.137695 2.153340 14 H 4.453942 2.765898 3.036072 2.538569 2.141565 15 H 4.755061 3.474164 3.741563 3.731500 2.156615 16 O 2.047333 2.337553 2.411316 3.255070 3.136590 17 O 2.397810 3.584251 3.818364 4.418041 4.203489 18 H 2.545190 3.803846 4.111177 4.722566 4.064046 19 O 3.003176 2.455062 2.754336 3.369426 1.459364 20 O 2.681321 3.117737 3.641133 4.011144 2.296800 11 12 13 14 15 11 H 0.000000 12 C 2.164302 0.000000 13 H 3.066010 1.089948 0.000000 14 H 2.531667 1.089366 1.766087 0.000000 15 H 2.481316 1.088344 1.770477 1.768178 0.000000 16 O 3.626899 4.404952 4.426016 4.961716 5.145099 17 O 4.436464 5.596989 5.718592 6.182525 6.214456 18 H 4.223999 5.461208 5.634122 6.160215 5.926481 19 O 2.038452 2.373163 2.628331 3.331872 2.618646 20 O 2.320277 3.482035 3.899865 4.337176 3.586476 16 17 18 19 20 16 O 0.000000 17 O 1.420300 0.000000 18 H 1.860008 0.964656 0.000000 19 O 2.918112 3.782972 3.381971 0.000000 20 O 2.939103 3.309230 2.674137 1.298568 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882309 -2.343838 1.144107 2 6 0 -2.100827 -1.641291 0.338836 3 1 0 -2.159319 -2.192314 -0.600667 4 1 0 -3.068747 -1.183584 0.534289 5 6 0 -1.028452 -0.570602 0.258943 6 1 0 -0.937156 -0.059091 1.221009 7 6 0 0.330149 -1.115054 -0.166701 8 1 0 0.338164 -1.230627 -1.253239 9 1 0 0.458011 -2.112845 0.257605 10 6 0 1.532331 -0.292919 0.278096 11 1 0 1.544457 -0.199867 1.364177 12 6 0 2.842811 -0.839170 -0.245100 13 1 0 2.846786 -0.846964 -1.335012 14 1 0 2.979486 -1.861930 0.104187 15 1 0 3.681172 -0.238943 0.103284 16 8 0 -1.355312 0.403908 -0.728952 17 8 0 -2.337991 1.278102 -0.192875 18 1 0 -1.791738 2.034350 0.052598 19 8 0 1.439369 1.074408 -0.223420 20 8 0 0.820823 1.867315 0.598150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218814 1.1570338 0.8459379 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 505.6770231923 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 = 505.6651716683 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000006 -0.000005 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864047862 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000191 0.000002089 0.000000143 2 6 -0.000000769 0.000000607 0.000000965 3 1 -0.000001170 0.000000510 -0.000003158 4 1 -0.000003211 -0.000000527 -0.000001563 5 6 -0.000002011 -0.000010448 -0.000008523 6 1 0.000001064 -0.000002732 0.000002570 7 6 0.000001233 -0.000000691 0.000000028 8 1 0.000001764 -0.000003945 -0.000000944 9 1 -0.000001552 0.000001286 -0.000001075 10 6 0.000009575 0.000026152 -0.000000488 11 1 -0.000003478 -0.000007064 -0.000002259 12 6 -0.000000963 -0.000000695 0.000002561 13 1 0.000002759 0.000000691 -0.000000448 14 1 0.000002696 0.000004077 0.000000799 15 1 0.000002684 -0.000000285 0.000000947 16 8 -0.000013483 -0.000009554 0.000011245 17 8 0.000006759 0.000019139 -0.000009915 18 1 0.000007889 -0.000002456 0.000002325 19 8 -0.000005520 -0.000006418 0.000001774 20 8 -0.000004075 -0.000009738 0.000005016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026152 RMS 0.000006252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023334 RMS 0.000004226 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.75D-08 DEPred=-5.95D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.98D-03 DXMaxT set to 2.19D-01 ITU= 0 1 -1 1 0 1 1 0 Eigenvalues --- 0.00295 0.00411 0.00442 0.00469 0.00752 Eigenvalues --- 0.01099 0.01417 0.03436 0.03970 0.04181 Eigenvalues --- 0.04831 0.05212 0.05229 0.05630 0.05640 Eigenvalues --- 0.05718 0.05769 0.07596 0.08139 0.08748 Eigenvalues --- 0.12506 0.15735 0.15973 0.15984 0.16008 Eigenvalues --- 0.16022 0.16056 0.16219 0.16988 0.18096 Eigenvalues --- 0.19505 0.19527 0.24351 0.26077 0.27220 Eigenvalues --- 0.28838 0.29931 0.30774 0.32416 0.33859 Eigenvalues --- 0.33947 0.33997 0.34068 0.34120 0.34126 Eigenvalues --- 0.34223 0.34311 0.34319 0.35178 0.37439 Eigenvalues --- 0.40003 0.41073 0.51286 0.58288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03495 0.03689 -0.02676 -0.04453 -0.00055 Iteration 1 RMS(Cart)= 0.00021803 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 R2 2.06120 0.00000 0.00000 -0.00001 -0.00001 2.06119 R3 2.05674 0.00000 0.00001 -0.00002 -0.00001 2.05673 R4 2.86762 -0.00001 0.00000 -0.00001 0.00000 2.86762 R5 2.06625 0.00000 0.00000 -0.00002 -0.00002 2.06623 R6 2.88045 -0.00001 -0.00001 -0.00002 -0.00003 2.88042 R7 2.69407 0.00001 -0.00001 0.00002 0.00001 2.69408 R8 2.06490 0.00000 0.00000 -0.00001 -0.00001 2.06489 R9 2.06315 0.00000 0.00000 -0.00001 -0.00001 2.06315 R10 2.87772 0.00000 0.00002 -0.00001 0.00001 2.87773 R11 2.06004 0.00000 0.00000 0.00000 0.00000 2.06005 R12 2.85935 -0.00001 0.00000 0.00000 0.00000 2.85935 R13 2.75780 -0.00001 -0.00004 -0.00005 -0.00009 2.75771 R14 2.05970 0.00000 0.00000 -0.00001 -0.00001 2.05970 R15 2.05860 0.00000 0.00000 -0.00002 -0.00002 2.05859 R16 2.05667 0.00000 0.00000 -0.00001 -0.00001 2.05666 R17 2.68398 0.00002 -0.00001 0.00006 0.00005 2.68403 R18 1.82294 -0.00001 0.00001 -0.00004 -0.00002 1.82291 R19 2.45394 -0.00001 0.00003 -0.00004 0.00000 2.45394 A1 1.89785 0.00000 0.00001 -0.00001 0.00000 1.89786 A2 1.89278 0.00000 0.00001 -0.00001 0.00000 1.89278 A3 1.93023 0.00000 -0.00001 0.00001 0.00000 1.93023 A4 1.89594 0.00000 0.00000 0.00001 0.00001 1.89594 A5 1.92729 0.00000 0.00000 -0.00001 0.00000 1.92729 A6 1.91899 0.00000 -0.00002 0.00001 -0.00001 1.91898 A7 1.92064 0.00000 -0.00002 0.00002 0.00001 1.92065 A8 1.97420 0.00000 -0.00001 0.00000 -0.00002 1.97418 A9 1.93559 0.00000 -0.00001 0.00001 0.00000 1.93559 A10 1.91599 0.00000 0.00002 0.00000 0.00002 1.91600 A11 1.88502 0.00000 0.00001 0.00000 0.00001 1.88502 A12 1.82866 0.00000 0.00001 -0.00002 -0.00001 1.82865 A13 1.89862 0.00000 0.00000 -0.00001 -0.00001 1.89862 A14 1.89896 0.00000 0.00000 -0.00001 -0.00002 1.89894 A15 2.01445 0.00000 0.00002 0.00005 0.00007 2.01452 A16 1.86390 0.00000 0.00002 -0.00002 -0.00001 1.86389 A17 1.91958 0.00000 0.00000 0.00001 0.00001 1.91959 A18 1.86234 0.00000 -0.00003 -0.00002 -0.00005 1.86229 A19 1.92396 0.00000 -0.00001 0.00000 -0.00001 1.92395 A20 1.96907 0.00000 -0.00004 -0.00004 -0.00008 1.96899 A21 1.93388 0.00001 0.00007 0.00004 0.00011 1.93399 A22 1.94515 0.00000 -0.00001 -0.00002 -0.00003 1.94512 A23 1.83704 0.00000 0.00003 0.00006 0.00009 1.83713 A24 1.84896 -0.00001 -0.00003 -0.00003 -0.00006 1.84890 A25 1.92997 0.00000 -0.00001 -0.00002 -0.00002 1.92995 A26 1.91424 0.00000 0.00000 -0.00001 -0.00001 1.91423 A27 1.93625 0.00000 0.00000 0.00000 0.00000 1.93625 A28 1.88962 0.00000 0.00001 0.00001 0.00001 1.88964 A29 1.89782 0.00000 0.00000 0.00001 0.00001 1.89783 A30 1.89495 0.00000 0.00000 0.00000 0.00001 1.89496 A31 1.89422 0.00000 0.00001 0.00000 0.00001 1.89423 A32 1.75868 0.00001 0.00001 0.00001 0.00002 1.75870 A33 1.96602 -0.00001 -0.00001 -0.00002 -0.00004 1.96598 D1 -0.98586 0.00000 0.00005 0.00000 0.00005 -0.98581 D2 1.16414 0.00000 0.00005 0.00001 0.00006 1.16420 D3 -3.07048 0.00000 0.00005 -0.00002 0.00004 -3.07045 D4 -3.08737 0.00000 0.00004 0.00000 0.00004 -3.08732 D5 -0.93737 0.00000 0.00004 0.00002 0.00006 -0.93731 D6 1.11120 0.00000 0.00004 -0.00001 0.00003 1.11123 D7 1.10395 0.00000 0.00005 -0.00001 0.00004 1.10399 D8 -3.02924 0.00000 0.00005 0.00001 0.00005 -3.02918 D9 -0.98068 0.00000 0.00005 -0.00002 0.00003 -0.98064 D10 1.40525 0.00000 -0.00015 -0.00029 -0.00044 1.40481 D11 -0.61911 0.00000 -0.00017 -0.00025 -0.00042 -0.61953 D12 -2.71118 0.00000 -0.00014 -0.00025 -0.00038 -2.71157 D13 -2.72536 0.00000 -0.00017 -0.00027 -0.00044 -2.72580 D14 1.53346 0.00000 -0.00018 -0.00023 -0.00041 1.53305 D15 -0.55861 0.00000 -0.00015 -0.00022 -0.00038 -0.55899 D16 -0.70506 0.00000 -0.00014 -0.00029 -0.00043 -0.70549 D17 -2.72943 0.00000 -0.00016 -0.00024 -0.00040 -2.72983 D18 1.46169 0.00000 -0.00013 -0.00024 -0.00037 1.46132 D19 1.35702 0.00000 0.00003 0.00002 0.00005 1.35707 D20 -0.74884 0.00000 0.00005 0.00000 0.00004 -0.74880 D21 -2.79052 0.00000 0.00002 0.00001 0.00003 -2.79049 D22 1.01485 0.00000 0.00007 0.00014 0.00021 1.01506 D23 -3.08137 0.00000 0.00001 0.00009 0.00010 -3.08127 D24 -1.01158 0.00000 0.00000 0.00005 0.00005 -1.01153 D25 -3.11259 0.00000 0.00009 0.00018 0.00026 -3.11232 D26 -0.92561 0.00000 0.00003 0.00012 0.00015 -0.92546 D27 1.14418 0.00000 0.00001 0.00008 0.00010 1.14427 D28 -1.09718 0.00000 0.00009 0.00014 0.00023 -1.09695 D29 1.08979 0.00000 0.00003 0.00009 0.00012 1.08991 D30 -3.12360 -0.00001 0.00002 0.00005 0.00006 -3.12354 D31 1.04997 0.00000 0.00004 0.00004 0.00008 1.05005 D32 -1.03275 0.00000 0.00003 0.00005 0.00008 -1.03267 D33 -3.12601 0.00000 0.00003 0.00005 0.00007 -3.12593 D34 -3.05778 0.00000 -0.00002 0.00000 -0.00002 -3.05780 D35 1.14269 0.00000 -0.00003 0.00001 -0.00002 1.14266 D36 -0.95057 0.00000 -0.00003 0.00001 -0.00003 -0.95060 D37 -1.06870 0.00000 -0.00001 0.00004 0.00003 -1.06867 D38 3.13176 0.00000 -0.00001 0.00005 0.00003 3.13179 D39 1.03850 0.00000 -0.00002 0.00004 0.00003 1.03853 D40 1.57273 0.00000 -0.00025 0.00023 -0.00002 1.57271 D41 -0.50685 0.00000 -0.00029 0.00017 -0.00012 -0.50697 D42 -2.56928 0.00000 -0.00028 0.00018 -0.00009 -2.56937 D43 1.75472 0.00000 -0.00003 0.00036 0.00032 1.75505 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-7.636408D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4256 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0918 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5228 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5131 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4594 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4203 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9647 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2986 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.739 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4481 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5938 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6291 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4256 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9501 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0448 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.1135 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.9013 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.778 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0035 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.7743 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7832 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.8021 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.4193 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7936 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.9836 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.7042 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.2347 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.8194 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.8034 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4491 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2548 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9375 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5794 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6781 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.9387 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2674 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7373 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5725 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5308 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.765 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6446 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.4855 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.7004 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -175.9257 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.893 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.7071 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.6668 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.2516 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.5624 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.1886 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 80.515 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -35.4724 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.3393 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -156.1517 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 87.8609 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -32.006 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -40.3972 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -156.3846 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 83.7485 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 77.7515 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -42.9055 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -159.885 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 58.1464 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -176.5493 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -57.9591 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -178.3381 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -53.0338 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 65.5564 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -62.8637 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 62.4406 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -178.9691 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.1589 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -59.1723 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -179.1071 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.1977 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 65.4711 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -54.4637 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -61.2323 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 179.4364 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 59.5017 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 90.1107 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -29.0405 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -147.2087 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 100.5382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.893673 -2.332810 -1.149741 2 6 0 2.108270 -1.634002 -0.340172 3 1 0 2.167433 -2.190107 0.596289 4 1 0 3.074729 -1.171505 -0.531533 5 6 0 1.031684 -0.567884 -0.255891 6 1 0 0.939903 -0.051290 -1.215190 7 6 0 -0.325472 -1.119920 0.164560 8 1 0 -0.334706 -1.241670 1.250414 9 1 0 -0.448866 -2.115775 -0.265577 10 6 0 -1.530110 -0.299876 -0.277445 11 1 0 -1.540931 -0.200726 -1.363001 12 6 0 -2.839289 -0.854079 0.240621 13 1 0 -2.844900 -0.868056 1.330465 14 1 0 -2.971515 -1.875360 -0.114654 15 1 0 -3.679406 -0.255094 -0.105664 16 8 0 1.353303 0.402260 0.738004 17 8 0 2.333448 1.283219 0.208402 18 1 0 1.784682 2.038753 -0.033639 19 8 0 -1.443147 1.064935 0.231937 20 8 0 -0.826384 1.864835 -0.584177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090772 0.000000 3 H 1.773113 1.090739 0.000000 4 H 1.767966 1.088378 1.769949 0.000000 5 C 2.157997 1.517481 2.155862 2.148108 0.000000 6 H 2.473721 2.153071 3.059873 2.505943 1.093411 7 C 2.850104 2.538137 2.747047 3.471106 1.524269 8 H 3.452102 2.941432 2.754653 3.847663 2.142421 9 H 2.513233 2.603193 2.755605 3.657608 2.141982 10 C 4.076274 3.875775 4.243608 4.693489 2.575866 11 H 4.048181 4.051805 4.642027 4.789370 2.824685 12 C 5.149823 5.042216 5.194106 5.972653 3.913166 13 H 5.545358 5.283142 5.235486 6.212980 4.199349 14 H 4.995069 5.090513 5.197431 6.101333 4.213674 15 H 6.038726 5.954291 6.198592 6.829313 4.723852 16 O 3.366925 2.424624 2.720892 2.655516 1.425638 17 O 3.887623 2.976880 3.498858 2.668832 2.310138 18 H 4.513106 3.699703 4.292617 3.495408 2.722308 19 O 4.958637 4.497126 4.874869 5.098604 3.004808 20 O 5.033766 4.573139 5.176775 4.943765 3.078687 6 7 8 9 10 6 H 0.000000 7 C 2.155657 0.000000 8 H 3.020073 1.092698 0.000000 9 H 2.663183 1.091774 1.753659 0.000000 10 C 2.653700 1.522824 2.156460 2.113461 0.000000 11 H 2.489722 2.157707 3.060798 2.462591 1.090128 12 C 4.128698 2.528978 2.728157 2.749951 1.513104 13 H 4.633810 2.787523 2.539107 3.137695 2.153340 14 H 4.453942 2.765898 3.036072 2.538569 2.141565 15 H 4.755061 3.474164 3.741563 3.731500 2.156615 16 O 2.047333 2.337553 2.411316 3.255070 3.136590 17 O 2.397810 3.584251 3.818364 4.418041 4.203489 18 H 2.545190 3.803846 4.111177 4.722566 4.064046 19 O 3.003176 2.455062 2.754336 3.369426 1.459364 20 O 2.681321 3.117737 3.641133 4.011144 2.296800 11 12 13 14 15 11 H 0.000000 12 C 2.164302 0.000000 13 H 3.066010 1.089948 0.000000 14 H 2.531667 1.089366 1.766087 0.000000 15 H 2.481316 1.088344 1.770477 1.768178 0.000000 16 O 3.626899 4.404952 4.426016 4.961716 5.145099 17 O 4.436464 5.596989 5.718592 6.182525 6.214456 18 H 4.223999 5.461208 5.634122 6.160215 5.926481 19 O 2.038452 2.373163 2.628331 3.331872 2.618646 20 O 2.320277 3.482035 3.899865 4.337176 3.586476 16 17 18 19 20 16 O 0.000000 17 O 1.420300 0.000000 18 H 1.860008 0.964656 0.000000 19 O 2.918112 3.782972 3.381971 0.000000 20 O 2.939103 3.309230 2.674137 1.298568 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882309 -2.343838 1.144107 2 6 0 -2.100827 -1.641291 0.338836 3 1 0 -2.159319 -2.192314 -0.600667 4 1 0 -3.068747 -1.183584 0.534289 5 6 0 -1.028452 -0.570602 0.258943 6 1 0 -0.937156 -0.059091 1.221009 7 6 0 0.330149 -1.115054 -0.166701 8 1 0 0.338164 -1.230627 -1.253239 9 1 0 0.458011 -2.112845 0.257605 10 6 0 1.532331 -0.292919 0.278096 11 1 0 1.544457 -0.199867 1.364177 12 6 0 2.842811 -0.839170 -0.245100 13 1 0 2.846786 -0.846964 -1.335012 14 1 0 2.979486 -1.861930 0.104187 15 1 0 3.681172 -0.238943 0.103284 16 8 0 -1.355312 0.403908 -0.728952 17 8 0 -2.337991 1.278102 -0.192875 18 1 0 -1.791738 2.034350 0.052598 19 8 0 1.439369 1.074408 -0.223420 20 8 0 0.820823 1.867315 0.598150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218814 1.1570338 0.8459379 ********************************************************************** 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 -- -19.37641 -19.32436 -19.30700 -19.30387 -10.36448 Alpha occ. eigenvalues -- -10.34620 -10.30605 -10.29814 -10.27752 -1.31165 Alpha occ. eigenvalues -- -1.23305 -1.01986 -0.99595 -0.89088 -0.85193 Alpha occ. eigenvalues -- -0.80579 -0.71885 -0.69702 -0.63773 -0.61601 Alpha occ. eigenvalues -- -0.61169 -0.58304 -0.57753 -0.54674 -0.51753 Alpha occ. eigenvalues -- -0.51256 -0.50389 -0.49446 -0.48786 -0.48308 Alpha occ. eigenvalues -- -0.45312 -0.44735 -0.42424 -0.38037 -0.36992 Alpha occ. eigenvalues -- -0.36737 -0.35268 Alpha virt. eigenvalues -- 0.02595 0.03491 0.03609 0.04341 0.05288 Alpha virt. eigenvalues -- 0.05507 0.05664 0.06395 0.07460 0.07979 Alpha virt. eigenvalues -- 0.08115 0.09627 0.10402 0.10772 0.11002 Alpha virt. eigenvalues -- 0.11609 0.12021 0.12680 0.13060 0.13369 Alpha virt. eigenvalues -- 0.13642 0.14032 0.14222 0.14598 0.14982 Alpha virt. eigenvalues -- 0.15377 0.15723 0.16353 0.17475 0.18024 Alpha virt. eigenvalues -- 0.18535 0.19128 0.19771 0.20040 0.20736 Alpha virt. eigenvalues -- 0.21146 0.21690 0.22070 0.22264 0.23287 Alpha virt. eigenvalues -- 0.23438 0.23944 0.24076 0.24598 0.24893 Alpha virt. eigenvalues -- 0.25715 0.26917 0.27432 0.27796 0.27958 Alpha virt. eigenvalues -- 0.28185 0.28884 0.29135 0.30207 0.30539 Alpha virt. eigenvalues -- 0.30971 0.31672 0.32013 0.32539 0.33399 Alpha virt. eigenvalues -- 0.33805 0.33856 0.34622 0.35332 0.35588 Alpha virt. eigenvalues -- 0.36024 0.36786 0.37026 0.37295 0.37847 Alpha virt. eigenvalues -- 0.38265 0.38589 0.39195 0.40327 0.40441 Alpha virt. eigenvalues -- 0.41117 0.41192 0.41745 0.41940 0.42432 Alpha virt. eigenvalues -- 0.43029 0.43378 0.43512 0.43883 0.44537 Alpha virt. eigenvalues -- 0.45376 0.45587 0.45976 0.46536 0.47225 Alpha virt. eigenvalues -- 0.47443 0.48093 0.48654 0.48749 0.49583 Alpha virt. eigenvalues -- 0.50351 0.50580 0.51162 0.51831 0.52306 Alpha virt. eigenvalues -- 0.52791 0.53093 0.53764 0.54206 0.54501 Alpha virt. eigenvalues -- 0.54974 0.55722 0.56649 0.56900 0.57815 Alpha virt. eigenvalues -- 0.58743 0.58982 0.59851 0.60577 0.61080 Alpha virt. eigenvalues -- 0.61776 0.62208 0.63600 0.64010 0.64802 Alpha virt. eigenvalues -- 0.65152 0.65824 0.66938 0.68000 0.68864 Alpha virt. eigenvalues -- 0.70145 0.71114 0.72065 0.72829 0.73434 Alpha virt. eigenvalues -- 0.74108 0.74817 0.75018 0.75772 0.76109 Alpha virt. eigenvalues -- 0.76576 0.77160 0.78264 0.79410 0.79805 Alpha virt. eigenvalues -- 0.80454 0.80941 0.81594 0.82255 0.82981 Alpha virt. eigenvalues -- 0.83205 0.83605 0.84301 0.84726 0.86230 Alpha virt. eigenvalues -- 0.86701 0.87304 0.88019 0.88267 0.89324 Alpha virt. eigenvalues -- 0.89757 0.90272 0.91213 0.91256 0.92122 Alpha virt. eigenvalues -- 0.92586 0.93396 0.93406 0.94465 0.95498 Alpha virt. eigenvalues -- 0.95623 0.96097 0.96433 0.97607 0.98281 Alpha virt. eigenvalues -- 0.99286 0.99917 1.00316 1.00399 1.01717 Alpha virt. eigenvalues -- 1.02090 1.02340 1.03206 1.03520 1.04004 Alpha virt. eigenvalues -- 1.04512 1.05382 1.06070 1.06521 1.08077 Alpha virt. eigenvalues -- 1.08490 1.08987 1.09521 1.10051 1.10472 Alpha virt. eigenvalues -- 1.11094 1.11896 1.12480 1.13475 1.14027 Alpha virt. eigenvalues -- 1.15290 1.15603 1.16339 1.16748 1.17518 Alpha virt. eigenvalues -- 1.18105 1.19059 1.19803 1.19938 1.20682 Alpha virt. eigenvalues -- 1.22783 1.23648 1.24047 1.25089 1.25409 Alpha virt. eigenvalues -- 1.26014 1.26588 1.27174 1.27910 1.29407 Alpha virt. eigenvalues -- 1.30066 1.31243 1.31711 1.32185 1.32841 Alpha virt. eigenvalues -- 1.33882 1.34437 1.35119 1.35437 1.37021 Alpha virt. eigenvalues -- 1.37413 1.38660 1.39696 1.41284 1.42187 Alpha virt. eigenvalues -- 1.42643 1.44273 1.44891 1.45448 1.45893 Alpha virt. eigenvalues -- 1.46282 1.47617 1.48674 1.48821 1.50917 Alpha virt. eigenvalues -- 1.51334 1.51862 1.52733 1.54014 1.54319 Alpha virt. eigenvalues -- 1.54934 1.55460 1.56039 1.56816 1.57588 Alpha virt. eigenvalues -- 1.58195 1.58504 1.59357 1.59614 1.60143 Alpha virt. eigenvalues -- 1.61316 1.61826 1.62296 1.62879 1.63462 Alpha virt. eigenvalues -- 1.64100 1.64589 1.65352 1.66292 1.67345 Alpha virt. eigenvalues -- 1.67970 1.69059 1.69733 1.70990 1.71897 Alpha virt. eigenvalues -- 1.73054 1.73437 1.73833 1.74756 1.75342 Alpha virt. eigenvalues -- 1.77386 1.78247 1.78701 1.79756 1.80168 Alpha virt. eigenvalues -- 1.81020 1.81873 1.83586 1.84018 1.84744 Alpha virt. eigenvalues -- 1.85499 1.87116 1.87431 1.88066 1.88552 Alpha virt. eigenvalues -- 1.90066 1.90439 1.91171 1.93786 1.94415 Alpha virt. eigenvalues -- 1.95454 1.96017 1.96638 1.98141 1.99527 Alpha virt. eigenvalues -- 2.00856 2.02019 2.03362 2.04541 2.05719 Alpha virt. eigenvalues -- 2.06163 2.07159 2.07765 2.08327 2.09848 Alpha virt. eigenvalues -- 2.10694 2.11948 2.12661 2.13944 2.14652 Alpha virt. eigenvalues -- 2.15326 2.16083 2.16619 2.17377 2.19056 Alpha virt. eigenvalues -- 2.20024 2.20926 2.21283 2.23064 2.23868 Alpha virt. eigenvalues -- 2.24720 2.26725 2.27740 2.29254 2.30563 Alpha virt. eigenvalues -- 2.32977 2.33534 2.33947 2.36403 2.37573 Alpha virt. eigenvalues -- 2.39011 2.39990 2.41460 2.42248 2.42448 Alpha virt. eigenvalues -- 2.44839 2.46722 2.47376 2.47510 2.48240 Alpha virt. eigenvalues -- 2.49917 2.52196 2.52581 2.54993 2.55879 Alpha virt. eigenvalues -- 2.57652 2.60611 2.61477 2.63694 2.65316 Alpha virt. eigenvalues -- 2.67368 2.67660 2.69188 2.71846 2.72774 Alpha virt. eigenvalues -- 2.74628 2.74966 2.78502 2.78824 2.79622 Alpha virt. eigenvalues -- 2.83701 2.87123 2.89014 2.89324 2.89777 Alpha virt. eigenvalues -- 2.93861 2.94625 2.95362 2.97266 2.99247 Alpha virt. eigenvalues -- 3.00015 3.05039 3.06847 3.09235 3.10897 Alpha virt. eigenvalues -- 3.12841 3.14604 3.16441 3.17980 3.19437 Alpha virt. eigenvalues -- 3.21618 3.23809 3.24976 3.26494 3.27272 Alpha virt. eigenvalues -- 3.27484 3.28663 3.31726 3.32627 3.34168 Alpha virt. eigenvalues -- 3.35218 3.37529 3.39671 3.41302 3.42690 Alpha virt. eigenvalues -- 3.43620 3.44893 3.46422 3.47054 3.48396 Alpha virt. eigenvalues -- 3.49006 3.50195 3.50457 3.52296 3.53848 Alpha virt. eigenvalues -- 3.54695 3.56086 3.58460 3.59849 3.61109 Alpha virt. eigenvalues -- 3.61415 3.61796 3.63686 3.64370 3.64873 Alpha virt. eigenvalues -- 3.66241 3.68523 3.69865 3.71827 3.72391 Alpha virt. eigenvalues -- 3.74379 3.74752 3.75749 3.76066 3.77882 Alpha virt. eigenvalues -- 3.80271 3.81201 3.84567 3.86262 3.86932 Alpha virt. eigenvalues -- 3.87622 3.89204 3.89495 3.91551 3.93904 Alpha virt. eigenvalues -- 3.95691 3.97821 3.98382 3.99125 4.00063 Alpha virt. eigenvalues -- 4.01554 4.02257 4.02791 4.04622 4.05284 Alpha virt. eigenvalues -- 4.07479 4.08517 4.11121 4.11254 4.12675 Alpha virt. eigenvalues -- 4.13872 4.14382 4.16703 4.17274 4.18244 Alpha virt. eigenvalues -- 4.19717 4.20998 4.23533 4.23739 4.26007 Alpha virt. eigenvalues -- 4.27522 4.29770 4.30185 4.33247 4.33967 Alpha virt. eigenvalues -- 4.35396 4.37852 4.38045 4.40995 4.41858 Alpha virt. eigenvalues -- 4.43230 4.44118 4.46333 4.49129 4.50011 Alpha virt. eigenvalues -- 4.51401 4.52581 4.54358 4.56555 4.58153 Alpha virt. eigenvalues -- 4.58400 4.59095 4.61105 4.61686 4.62444 Alpha virt. eigenvalues -- 4.63728 4.65872 4.66923 4.68711 4.69828 Alpha virt. eigenvalues -- 4.71534 4.72705 4.74032 4.76599 4.78376 Alpha virt. eigenvalues -- 4.79703 4.83118 4.84882 4.85530 4.88988 Alpha virt. eigenvalues -- 4.91042 4.92024 4.94584 4.96828 4.98651 Alpha virt. eigenvalues -- 5.00509 5.01021 5.02650 5.03932 5.04166 Alpha virt. eigenvalues -- 5.04802 5.06330 5.07937 5.10892 5.12883 Alpha virt. eigenvalues -- 5.15251 5.16630 5.17116 5.18581 5.19558 Alpha virt. eigenvalues -- 5.20586 5.22097 5.22611 5.23963 5.25527 Alpha virt. eigenvalues -- 5.26739 5.27343 5.30163 5.32021 5.34087 Alpha virt. eigenvalues -- 5.38473 5.40051 5.43076 5.45229 5.49050 Alpha virt. eigenvalues -- 5.51256 5.52739 5.54887 5.55332 5.59304 Alpha virt. eigenvalues -- 5.61978 5.62542 5.66492 5.68624 5.73413 Alpha virt. eigenvalues -- 5.77814 5.79240 5.82225 5.86383 5.88025 Alpha virt. eigenvalues -- 5.90844 5.91092 5.93152 5.93677 5.95873 Alpha virt. eigenvalues -- 5.96613 6.00773 6.06388 6.07208 6.12967 Alpha virt. eigenvalues -- 6.16467 6.23201 6.23359 6.26323 6.30444 Alpha virt. eigenvalues -- 6.32216 6.32699 6.35666 6.38148 6.44946 Alpha virt. eigenvalues -- 6.47790 6.49262 6.49701 6.51999 6.55498 Alpha virt. eigenvalues -- 6.56581 6.57478 6.58652 6.61922 6.64954 Alpha virt. eigenvalues -- 6.67954 6.68304 6.73024 6.74256 6.77333 Alpha virt. eigenvalues -- 6.82275 6.83373 6.84970 6.92001 6.93855 Alpha virt. eigenvalues -- 6.95156 6.98600 7.00201 7.01972 7.04319 Alpha virt. eigenvalues -- 7.06534 7.10180 7.14409 7.17011 7.20284 Alpha virt. eigenvalues -- 7.20937 7.25065 7.28533 7.32050 7.38925 Alpha virt. eigenvalues -- 7.40210 7.47365 7.50550 7.65751 7.73177 Alpha virt. eigenvalues -- 7.81061 7.82860 7.93678 8.24610 8.36618 Alpha virt. eigenvalues -- 8.37080 13.89629 15.18599 15.31145 15.55078 Alpha virt. eigenvalues -- 17.41058 17.54197 17.96414 18.38324 19.04110 Beta occ. eigenvalues -- -19.36703 -19.30797 -19.30702 -19.30382 -10.36480 Beta occ. eigenvalues -- -10.34620 -10.30575 -10.29806 -10.27749 -1.28309 Beta occ. eigenvalues -- -1.23295 -1.01859 -0.97249 -0.88024 -0.84453 Beta occ. eigenvalues -- -0.80505 -0.71387 -0.69557 -0.63002 -0.60571 Beta occ. eigenvalues -- -0.58856 -0.58104 -0.56508 -0.52743 -0.51178 Beta occ. eigenvalues -- -0.50536 -0.49421 -0.49081 -0.48587 -0.47542 Beta occ. eigenvalues -- -0.45152 -0.43389 -0.42312 -0.37934 -0.35509 Beta occ. eigenvalues -- -0.35070 Beta virt. eigenvalues -- -0.03537 0.02613 0.03496 0.03645 0.04340 Beta virt. eigenvalues -- 0.05291 0.05565 0.05664 0.06392 0.07456 Beta virt. eigenvalues -- 0.07991 0.08122 0.09718 0.10430 0.10783 Beta virt. eigenvalues -- 0.11044 0.11619 0.12069 0.12719 0.13149 Beta virt. eigenvalues -- 0.13388 0.13818 0.14065 0.14268 0.14667 Beta virt. eigenvalues -- 0.15028 0.15533 0.15743 0.16364 0.17582 Beta virt. eigenvalues -- 0.18174 0.18651 0.19147 0.19832 0.20065 Beta virt. eigenvalues -- 0.20817 0.21201 0.21732 0.22332 0.22398 Beta virt. eigenvalues -- 0.23396 0.23561 0.24020 0.24299 0.24686 Beta virt. eigenvalues -- 0.25125 0.25839 0.27030 0.27483 0.27876 Beta virt. eigenvalues -- 0.27990 0.28269 0.28975 0.29299 0.30222 Beta virt. eigenvalues -- 0.30558 0.31112 0.31734 0.32053 0.32608 Beta virt. eigenvalues -- 0.33444 0.33896 0.33922 0.34639 0.35339 Beta virt. eigenvalues -- 0.35621 0.36121 0.36803 0.37086 0.37361 Beta virt. eigenvalues -- 0.37880 0.38296 0.38638 0.39227 0.40365 Beta virt. eigenvalues -- 0.40559 0.41146 0.41260 0.41792 0.41989 Beta virt. eigenvalues -- 0.42520 0.43031 0.43407 0.43547 0.43903 Beta virt. eigenvalues -- 0.44567 0.45429 0.45632 0.46025 0.46556 Beta virt. eigenvalues -- 0.47244 0.47517 0.48105 0.48678 0.48766 Beta virt. eigenvalues -- 0.49650 0.50398 0.50634 0.51218 0.51860 Beta virt. eigenvalues -- 0.52333 0.52811 0.53105 0.53782 0.54237 Beta virt. eigenvalues -- 0.54540 0.55042 0.55732 0.56742 0.56951 Beta virt. eigenvalues -- 0.57844 0.58756 0.59059 0.59911 0.60618 Beta virt. eigenvalues -- 0.61253 0.61809 0.62226 0.63630 0.64157 Beta virt. eigenvalues -- 0.64840 0.65160 0.65845 0.67003 0.68055 Beta virt. eigenvalues -- 0.68882 0.70215 0.71286 0.72138 0.72914 Beta virt. eigenvalues -- 0.73493 0.74180 0.74840 0.75022 0.75803 Beta virt. eigenvalues -- 0.76203 0.76626 0.77327 0.78341 0.79470 Beta virt. eigenvalues -- 0.79836 0.80603 0.81081 0.81717 0.82275 Beta virt. eigenvalues -- 0.83001 0.83255 0.83617 0.84421 0.84745 Beta virt. eigenvalues -- 0.86375 0.86761 0.87408 0.88053 0.88291 Beta virt. eigenvalues -- 0.89481 0.89836 0.90318 0.91234 0.91321 Beta virt. eigenvalues -- 0.92144 0.92629 0.93418 0.93570 0.94558 Beta virt. eigenvalues -- 0.95534 0.95650 0.96223 0.96512 0.97758 Beta virt. eigenvalues -- 0.98305 0.99420 0.99989 1.00335 1.00418 Beta virt. eigenvalues -- 1.01811 1.02174 1.02404 1.03261 1.03572 Beta virt. eigenvalues -- 1.04028 1.04529 1.05434 1.06155 1.06565 Beta virt. eigenvalues -- 1.08320 1.08519 1.09038 1.09629 1.10082 Beta virt. eigenvalues -- 1.10490 1.11171 1.11939 1.12547 1.13562 Beta virt. eigenvalues -- 1.14109 1.15341 1.15623 1.16420 1.16816 Beta virt. eigenvalues -- 1.17566 1.18140 1.19115 1.19865 1.20001 Beta virt. eigenvalues -- 1.20740 1.22838 1.23735 1.24059 1.25111 Beta virt. eigenvalues -- 1.25570 1.26074 1.26623 1.27185 1.28095 Beta virt. eigenvalues -- 1.29615 1.30121 1.31287 1.31839 1.32334 Beta virt. eigenvalues -- 1.33001 1.34042 1.34490 1.35160 1.35487 Beta virt. eigenvalues -- 1.37202 1.37484 1.38748 1.39757 1.41323 Beta virt. eigenvalues -- 1.42264 1.42745 1.44320 1.44918 1.45554 Beta virt. eigenvalues -- 1.46059 1.46296 1.47695 1.48725 1.48953 Beta virt. eigenvalues -- 1.50989 1.51403 1.51873 1.52772 1.54025 Beta virt. eigenvalues -- 1.54415 1.55006 1.55534 1.56106 1.56888 Beta virt. eigenvalues -- 1.57641 1.58213 1.58589 1.59399 1.59641 Beta virt. eigenvalues -- 1.60207 1.61404 1.61860 1.62375 1.62967 Beta virt. eigenvalues -- 1.63460 1.64154 1.64637 1.65391 1.66331 Beta virt. eigenvalues -- 1.67412 1.68095 1.69111 1.69768 1.71039 Beta virt. eigenvalues -- 1.71954 1.73096 1.73499 1.73979 1.74791 Beta virt. eigenvalues -- 1.75410 1.77469 1.78410 1.78778 1.79865 Beta virt. eigenvalues -- 1.80253 1.81091 1.81956 1.83672 1.84134 Beta virt. eigenvalues -- 1.84761 1.85584 1.87162 1.87604 1.88153 Beta virt. eigenvalues -- 1.88626 1.90158 1.90705 1.91212 1.93875 Beta virt. eigenvalues -- 1.94497 1.95578 1.96051 1.96861 1.98232 Beta virt. eigenvalues -- 1.99718 2.01041 2.02068 2.03485 2.04883 Beta virt. eigenvalues -- 2.06063 2.06334 2.07266 2.08021 2.08457 Beta virt. eigenvalues -- 2.09990 2.10741 2.12143 2.12812 2.14038 Beta virt. eigenvalues -- 2.14916 2.15634 2.16416 2.16970 2.17776 Beta virt. eigenvalues -- 2.19227 2.20451 2.21428 2.21768 2.23637 Beta virt. eigenvalues -- 2.24154 2.24900 2.27021 2.28098 2.29487 Beta virt. eigenvalues -- 2.30829 2.33251 2.33765 2.34178 2.36619 Beta virt. eigenvalues -- 2.38219 2.39267 2.40288 2.41708 2.42446 Beta virt. eigenvalues -- 2.42650 2.45288 2.46966 2.47553 2.47739 Beta virt. eigenvalues -- 2.48593 2.50161 2.52401 2.52985 2.55215 Beta virt. eigenvalues -- 2.56015 2.58091 2.60939 2.61729 2.63877 Beta virt. eigenvalues -- 2.65691 2.67548 2.67838 2.69334 2.71962 Beta virt. eigenvalues -- 2.72937 2.74912 2.75228 2.78786 2.79139 Beta virt. eigenvalues -- 2.79873 2.84116 2.87534 2.89353 2.89784 Beta virt. eigenvalues -- 2.90240 2.94042 2.94829 2.95537 2.97497 Beta virt. eigenvalues -- 2.99473 3.00199 3.05474 3.06958 3.09463 Beta virt. eigenvalues -- 3.11107 3.13023 3.14734 3.16515 3.18042 Beta virt. eigenvalues -- 3.19516 3.21768 3.23968 3.25168 3.26605 Beta virt. eigenvalues -- 3.27474 3.28089 3.28762 3.31844 3.32805 Beta virt. eigenvalues -- 3.34576 3.35598 3.38099 3.39764 3.41513 Beta virt. eigenvalues -- 3.42777 3.43699 3.45095 3.46526 3.47122 Beta virt. eigenvalues -- 3.48486 3.49102 3.50261 3.50577 3.52361 Beta virt. eigenvalues -- 3.53952 3.54717 3.56152 3.58508 3.59902 Beta virt. eigenvalues -- 3.61169 3.61468 3.61985 3.63738 3.64451 Beta virt. eigenvalues -- 3.64994 3.66329 3.68554 3.69897 3.71895 Beta virt. eigenvalues -- 3.72561 3.74405 3.74791 3.75790 3.76133 Beta virt. eigenvalues -- 3.77930 3.80302 3.81241 3.84636 3.86344 Beta virt. eigenvalues -- 3.86971 3.87655 3.89255 3.89541 3.91605 Beta virt. eigenvalues -- 3.93993 3.95846 3.97927 3.98408 3.99209 Beta virt. eigenvalues -- 4.00137 4.01665 4.02298 4.02836 4.04662 Beta virt. eigenvalues -- 4.05419 4.07631 4.08578 4.11194 4.11302 Beta virt. eigenvalues -- 4.12749 4.13930 4.14443 4.16779 4.17329 Beta virt. eigenvalues -- 4.18312 4.19780 4.21128 4.23596 4.23905 Beta virt. eigenvalues -- 4.26129 4.27619 4.29825 4.30282 4.33508 Beta virt. eigenvalues -- 4.34103 4.35463 4.37989 4.38114 4.41040 Beta virt. eigenvalues -- 4.42281 4.43250 4.44239 4.47216 4.49421 Beta virt. eigenvalues -- 4.50439 4.51842 4.52657 4.54456 4.56774 Beta virt. eigenvalues -- 4.58213 4.58472 4.59182 4.61265 4.61900 Beta virt. eigenvalues -- 4.62489 4.63858 4.66012 4.67139 4.69302 Beta virt. eigenvalues -- 4.70095 4.71617 4.73201 4.75171 4.76797 Beta virt. eigenvalues -- 4.78858 4.80028 4.83438 4.85511 4.85709 Beta virt. eigenvalues -- 4.89065 4.91363 4.92125 4.94607 4.96912 Beta virt. eigenvalues -- 4.98803 5.00701 5.01074 5.02810 5.03979 Beta virt. eigenvalues -- 5.04383 5.04844 5.06411 5.08116 5.10954 Beta virt. eigenvalues -- 5.12992 5.15315 5.16722 5.17134 5.18654 Beta virt. eigenvalues -- 5.19624 5.20649 5.22135 5.22648 5.23996 Beta virt. eigenvalues -- 5.25575 5.26807 5.27390 5.30279 5.32074 Beta virt. eigenvalues -- 5.34146 5.38513 5.40107 5.43102 5.45360 Beta virt. eigenvalues -- 5.49086 5.51289 5.52791 5.54966 5.55377 Beta virt. eigenvalues -- 5.59421 5.62095 5.62678 5.66546 5.68699 Beta virt. eigenvalues -- 5.73524 5.78327 5.79637 5.82295 5.86616 Beta virt. eigenvalues -- 5.88285 5.90939 5.91253 5.93276 5.94705 Beta virt. eigenvalues -- 5.96511 5.97151 6.01311 6.06577 6.08141 Beta virt. eigenvalues -- 6.13111 6.16508 6.24087 6.25639 6.27108 Beta virt. eigenvalues -- 6.32858 6.33278 6.34383 6.36179 6.39233 Beta virt. eigenvalues -- 6.45415 6.48379 6.49681 6.50204 6.52935 Beta virt. eigenvalues -- 6.55586 6.57390 6.58815 6.59690 6.63350 Beta virt. eigenvalues -- 6.66222 6.68502 6.69635 6.74365 6.75168 Beta virt. eigenvalues -- 6.78054 6.82924 6.87498 6.88289 6.93137 Beta virt. eigenvalues -- 6.94852 6.96152 6.99565 7.02058 7.03399 Beta virt. eigenvalues -- 7.05215 7.08275 7.10645 7.14505 7.18722 Beta virt. eigenvalues -- 7.22391 7.22975 7.26448 7.30433 7.32975 Beta virt. eigenvalues -- 7.39111 7.42163 7.47813 7.52851 7.65865 Beta virt. eigenvalues -- 7.73200 7.81403 7.83486 7.95043 8.24628 Beta virt. eigenvalues -- 8.36752 8.38000 13.92228 15.19267 15.31934 Beta virt. eigenvalues -- 15.55137 17.41065 17.54197 17.96433 18.38336 Beta virt. eigenvalues -- 19.04134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.365709 0.435311 0.001601 -0.003259 -0.011297 -0.006550 2 C 0.435311 6.536733 0.416396 0.428102 -0.434037 -0.145872 3 H 0.001601 0.416396 0.379633 0.000858 -0.045044 -0.013583 4 H -0.003259 0.428102 0.000858 0.367308 -0.031373 -0.035121 5 C -0.011297 -0.434037 -0.045044 -0.031373 5.944443 0.293516 6 H -0.006550 -0.145872 -0.013583 -0.035121 0.293516 0.578515 7 C 0.002158 0.059948 -0.001254 -0.007141 -0.208305 -0.056316 8 H 0.002401 -0.051892 -0.011374 -0.006256 -0.022796 0.012736 9 H -0.022617 -0.036620 -0.004118 0.002402 -0.014896 0.038115 10 C -0.002421 -0.030995 0.002500 -0.000347 0.047906 0.026569 11 H -0.000420 0.002987 0.001307 -0.000256 0.015620 0.000523 12 C 0.000442 -0.005634 -0.000498 -0.000211 -0.037747 0.002125 13 H -0.000177 0.000653 0.000187 0.000115 0.005816 0.000315 14 H 0.000815 0.000662 -0.000064 -0.000201 -0.001893 -0.000570 15 H -0.000142 -0.000784 -0.000042 -0.000017 -0.000502 -0.000162 16 O -0.005320 0.030912 0.009315 0.016132 -0.084102 -0.044896 17 O 0.004805 0.065495 0.004362 -0.018253 -0.155925 0.009174 18 H -0.001138 -0.004598 0.000422 0.000223 -0.005255 0.018652 19 O 0.000694 0.003660 0.000062 0.000639 0.008164 -0.012002 20 O -0.000433 -0.000614 0.000013 0.000834 0.002888 -0.017566 7 8 9 10 11 12 1 H 0.002158 0.002401 -0.022617 -0.002421 -0.000420 0.000442 2 C 0.059948 -0.051892 -0.036620 -0.030995 0.002987 -0.005634 3 H -0.001254 -0.011374 -0.004118 0.002500 0.001307 -0.000498 4 H -0.007141 -0.006256 0.002402 -0.000347 -0.000256 -0.000211 5 C -0.208305 -0.022796 -0.014896 0.047906 0.015620 -0.037747 6 H -0.056316 0.012736 0.038115 0.026569 0.000523 0.002125 7 C 6.233850 0.402666 0.225385 -0.258772 -0.038679 0.132704 8 H 0.402666 0.504472 -0.053418 -0.054240 0.021552 -0.044971 9 H 0.225385 -0.053418 0.523632 0.059252 -0.033965 0.020585 10 C -0.258772 -0.054240 0.059252 5.744753 0.356415 -0.309287 11 H -0.038679 0.021552 -0.033965 0.356415 0.530293 -0.116112 12 C 0.132704 -0.044971 0.020585 -0.309287 -0.116112 6.226597 13 H -0.031102 -0.031529 0.012808 0.000800 -0.016764 0.399909 14 H 0.022036 0.003029 -0.017574 -0.015752 0.008577 0.388539 15 H 0.000867 -0.003207 0.002664 -0.038365 -0.022838 0.440793 16 O 0.041600 0.018483 -0.008085 -0.016381 -0.008462 0.004286 17 O -0.021119 -0.007751 -0.002621 0.005099 0.002310 0.000409 18 H 0.005925 -0.001944 0.001159 -0.003585 -0.000188 0.001292 19 O 0.110218 0.005534 -0.009026 -0.062102 -0.094142 0.032667 20 O 0.000867 -0.002644 0.002352 -0.026136 -0.017439 0.001328 13 14 15 16 17 18 1 H -0.000177 0.000815 -0.000142 -0.005320 0.004805 -0.001138 2 C 0.000653 0.000662 -0.000784 0.030912 0.065495 -0.004598 3 H 0.000187 -0.000064 -0.000042 0.009315 0.004362 0.000422 4 H 0.000115 -0.000201 -0.000017 0.016132 -0.018253 0.000223 5 C 0.005816 -0.001893 -0.000502 -0.084102 -0.155925 -0.005255 6 H 0.000315 -0.000570 -0.000162 -0.044896 0.009174 0.018652 7 C -0.031102 0.022036 0.000867 0.041600 -0.021119 0.005925 8 H -0.031529 0.003029 -0.003207 0.018483 -0.007751 -0.001944 9 H 0.012808 -0.017574 0.002664 -0.008085 -0.002621 0.001159 10 C 0.000800 -0.015752 -0.038365 -0.016381 0.005099 -0.003585 11 H -0.016764 0.008577 -0.022838 -0.008462 0.002310 -0.000188 12 C 0.399909 0.388539 0.440793 0.004286 0.000409 0.001292 13 H 0.405106 -0.005040 -0.005172 0.000643 0.000000 0.000172 14 H -0.005040 0.357121 -0.009334 0.000672 0.000051 -0.000016 15 H -0.005172 -0.009334 0.391394 -0.000351 -0.000015 0.000011 16 O 0.000643 0.000672 -0.000351 8.719984 -0.196992 0.015959 17 O 0.000000 0.000051 -0.000015 -0.196992 8.480464 0.191506 18 H 0.000172 -0.000016 0.000011 0.015959 0.191506 0.566074 19 O 0.018752 -0.007532 0.017507 -0.015973 0.002021 -0.002500 20 O -0.002090 -0.001002 -0.000692 -0.006697 -0.001506 0.005793 19 20 1 H 0.000694 -0.000433 2 C 0.003660 -0.000614 3 H 0.000062 0.000013 4 H 0.000639 0.000834 5 C 0.008164 0.002888 6 H -0.012002 -0.017566 7 C 0.110218 0.000867 8 H 0.005534 -0.002644 9 H -0.009026 0.002352 10 C -0.062102 -0.026136 11 H -0.094142 -0.017439 12 C 0.032667 0.001328 13 H 0.018752 -0.002090 14 H -0.007532 -0.001002 15 H 0.017507 -0.000692 16 O -0.015973 -0.006697 17 O 0.002021 -0.001506 18 H -0.002500 0.005793 19 O 8.528734 -0.304269 20 O -0.304269 8.748304 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001446 0.000432 0.000022 -0.000818 -0.000159 0.001443 2 C 0.000432 0.015224 0.001193 0.003339 -0.006695 -0.012486 3 H 0.000022 0.001193 0.000185 0.000705 -0.000488 -0.001249 4 H -0.000818 0.003339 0.000705 -0.001154 -0.002292 0.000355 5 C -0.000159 -0.006695 -0.000488 -0.002292 -0.010695 0.015231 6 H 0.001443 -0.012486 -0.001249 0.000355 0.015231 0.004388 7 C -0.001809 0.010336 0.001196 -0.000255 -0.016677 -0.005678 8 H -0.000270 -0.000683 -0.000109 -0.000309 0.002649 0.002199 9 H 0.002174 -0.003414 -0.000697 0.000362 0.007939 -0.003544 10 C 0.000888 -0.005658 -0.000863 0.000289 0.013225 0.001567 11 H 0.000129 0.000233 -0.000033 0.000219 0.001729 -0.004388 12 C -0.000246 0.000141 0.000052 -0.000006 -0.002305 -0.000284 13 H -0.000016 -0.000265 -0.000028 0.000014 -0.000444 -0.000271 14 H 0.000029 0.000272 0.000026 -0.000019 0.000351 0.000277 15 H -0.000042 0.000067 0.000008 0.000007 -0.000756 -0.000089 16 O -0.000288 -0.002671 0.000076 -0.000646 0.000868 0.002610 17 O 0.000062 -0.000304 -0.000007 0.000197 0.000726 0.000075 18 H 0.000002 0.000098 0.000010 -0.000005 -0.000578 -0.000018 19 O 0.000034 0.000291 0.000006 -0.000273 0.001028 0.007916 20 O -0.000072 0.003148 0.000237 0.000262 -0.004957 -0.006860 7 8 9 10 11 12 1 H -0.001809 -0.000270 0.002174 0.000888 0.000129 -0.000246 2 C 0.010336 -0.000683 -0.003414 -0.005658 0.000233 0.000141 3 H 0.001196 -0.000109 -0.000697 -0.000863 -0.000033 0.000052 4 H -0.000255 -0.000309 0.000362 0.000289 0.000219 -0.000006 5 C -0.016677 0.002649 0.007939 0.013225 0.001729 -0.002305 6 H -0.005678 0.002199 -0.003544 0.001567 -0.004388 -0.000284 7 C -0.002001 -0.008978 0.014838 0.012768 0.012646 0.003400 8 H -0.008978 0.008105 0.000318 -0.002959 -0.000141 -0.003420 9 H 0.014838 0.000318 -0.009988 -0.007035 -0.003149 0.001949 10 C 0.012768 -0.002959 -0.007035 0.021877 -0.005251 -0.022527 11 H 0.012646 -0.000141 -0.003149 -0.005251 0.005905 -0.002112 12 C 0.003400 -0.003420 0.001949 -0.022527 -0.002112 0.019366 13 H 0.005137 -0.000144 -0.001251 -0.003823 -0.000093 0.001818 14 H -0.006997 0.000725 0.001145 0.011207 0.000809 -0.006052 15 H 0.002663 -0.000810 0.000176 -0.018481 -0.000306 0.009510 16 O -0.002108 0.000348 0.000500 0.000492 -0.000741 -0.000120 17 O -0.000185 0.000150 -0.000218 -0.000132 -0.000160 -0.000013 18 H -0.000073 -0.000122 0.000069 0.000534 0.000055 0.000008 19 O -0.012242 0.008259 -0.000286 -0.038899 -0.001063 0.009237 20 O 0.001951 -0.002786 0.000594 0.025577 -0.004102 -0.001902 13 14 15 16 17 18 1 H -0.000016 0.000029 -0.000042 -0.000288 0.000062 0.000002 2 C -0.000265 0.000272 0.000067 -0.002671 -0.000304 0.000098 3 H -0.000028 0.000026 0.000008 0.000076 -0.000007 0.000010 4 H 0.000014 -0.000019 0.000007 -0.000646 0.000197 -0.000005 5 C -0.000444 0.000351 -0.000756 0.000868 0.000726 -0.000578 6 H -0.000271 0.000277 -0.000089 0.002610 0.000075 -0.000018 7 C 0.005137 -0.006997 0.002663 -0.002108 -0.000185 -0.000073 8 H -0.000144 0.000725 -0.000810 0.000348 0.000150 -0.000122 9 H -0.001251 0.001145 0.000176 0.000500 -0.000218 0.000069 10 C -0.003823 0.011207 -0.018481 0.000492 -0.000132 0.000534 11 H -0.000093 0.000809 -0.000306 -0.000741 -0.000160 0.000055 12 C 0.001818 -0.006052 0.009510 -0.000120 -0.000013 0.000008 13 H -0.002124 0.000768 0.000883 -0.000120 -0.000024 0.000008 14 H 0.000768 0.001887 -0.003772 0.000071 0.000023 -0.000001 15 H 0.000883 -0.003772 0.007010 -0.000017 -0.000007 0.000001 16 O -0.000120 0.000071 -0.000017 0.000500 0.000533 0.000054 17 O -0.000024 0.000023 -0.000007 0.000533 0.000392 0.001676 18 H 0.000008 -0.000001 0.000001 0.000054 0.001676 -0.002493 19 O -0.000013 -0.001289 0.007274 0.002334 0.000662 -0.001039 20 O -0.000537 0.000827 -0.001447 -0.002084 -0.000591 0.001671 19 20 1 H 0.000034 -0.000072 2 C 0.000291 0.003148 3 H 0.000006 0.000237 4 H -0.000273 0.000262 5 C 0.001028 -0.004957 6 H 0.007916 -0.006860 7 C -0.012242 0.001951 8 H 0.008259 -0.002786 9 H -0.000286 0.000594 10 C -0.038899 0.025577 11 H -0.001063 -0.004102 12 C 0.009237 -0.001902 13 H -0.000013 -0.000537 14 H -0.001289 0.000827 15 H 0.007274 -0.001447 16 O 0.002334 -0.002084 17 O 0.000662 -0.000591 18 H -0.001039 0.001671 19 O 0.499142 -0.171258 20 O -0.171258 0.846893 Mulliken charges and spin densities: 1 2 1 H 0.239840 0.000050 2 C -1.269812 0.002598 3 H 0.259321 0.000242 4 H 0.285822 -0.000029 5 C 0.734820 -0.002298 6 H 0.352398 0.001196 7 C -0.615537 0.007930 8 H 0.321149 0.002023 9 H 0.314585 0.000482 10 C 0.575091 -0.017202 11 H 0.409683 0.000186 12 C -1.137216 0.006495 13 H 0.246597 -0.000524 14 H 0.277475 0.000289 15 H 0.228387 0.001873 16 O -0.470727 -0.000410 17 O -0.361514 0.002855 18 H 0.212036 -0.000143 19 O -0.221106 0.309821 20 O -0.381290 0.684565 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.484829 0.002861 5 C 1.087218 -0.001101 7 C 0.020197 0.010435 10 C 0.984773 -0.017016 12 C -0.384756 0.008133 16 O -0.470727 -0.000410 17 O -0.149478 0.002712 19 O -0.221106 0.309821 20 O -0.381290 0.684565 Electronic spatial extent (au): = 1400.4815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0286 Y= -2.9083 Z= 1.3354 Tot= 3.7891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3522 YY= -53.6919 ZZ= -55.2639 XY= -2.5504 XZ= -1.9628 YZ= 0.4368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5829 YY= 1.0774 ZZ= -0.4945 XY= -2.5504 XZ= -1.9628 YZ= 0.4368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.8804 YYY= 17.5755 ZZZ= -1.5548 XYY= -9.6664 XXY= -1.8271 XXZ= 5.0985 XZZ= 1.5760 YZZ= 2.4797 YYZ= 0.2659 XYZ= -2.4075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.2354 YYYY= -517.0861 ZZZZ= -132.3602 XXXY= 8.3342 XXXZ= 0.3845 YYYX= -35.3097 YYYZ= -2.0900 ZZZX= 2.2712 ZZZY= 2.4326 XXYY= -269.6537 XXZZ= -209.7600 YYZZ= -110.7027 XXYZ= 7.1983 YYXZ= -0.3093 ZZXY= -0.3857 N-N= 5.056651716683D+02 E-N=-2.178359445664D+03 KE= 4.950176470536D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07591 0.02709 0.02532 2 C(13) 0.00110 1.23190 0.43957 0.41092 3 H(1) -0.00002 -0.07364 -0.02628 -0.02456 4 H(1) 0.00006 0.25974 0.09268 0.08664 5 C(13) -0.00030 -0.34140 -0.12182 -0.11388 6 H(1) 0.00043 1.92887 0.68827 0.64340 7 C(13) 0.01134 12.74339 4.54716 4.25074 8 H(1) -0.00022 -0.99881 -0.35640 -0.33317 9 H(1) 0.00066 2.95471 1.05431 0.98559 10 C(13) -0.01054 -11.84752 -4.22749 -3.95191 11 H(1) 0.00145 6.47353 2.30991 2.15934 12 C(13) 0.00319 3.59146 1.28152 1.19798 13 H(1) -0.00014 -0.63573 -0.22684 -0.21206 14 H(1) 0.00008 0.35160 0.12546 0.11728 15 H(1) -0.00010 -0.43558 -0.15543 -0.14529 16 O(17) -0.00160 0.97167 0.34671 0.32411 17 O(17) -0.00087 0.52861 0.18862 0.17632 18 H(1) -0.00020 -0.87218 -0.31121 -0.29093 19 O(17) 0.04294 -26.03220 -9.28894 -8.68341 20 O(17) 0.04137 -25.07918 -8.94888 -8.36552 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000022 0.001073 -0.001050 2 Atom 0.001777 0.000564 -0.002340 3 Atom 0.000329 0.000727 -0.001056 4 Atom 0.001293 -0.000011 -0.001282 5 Atom 0.001338 0.003290 -0.004628 6 Atom 0.001903 0.002333 -0.004236 7 Atom 0.002166 0.012495 -0.014662 8 Atom -0.003968 0.004547 -0.000579 9 Atom -0.002677 0.005797 -0.003119 10 Atom -0.004831 0.016579 -0.011748 11 Atom -0.008814 0.010977 -0.002163 12 Atom 0.000087 0.006227 -0.006314 13 Atom -0.000697 0.002157 -0.001461 14 Atom -0.000878 0.003323 -0.002446 15 Atom 0.005465 -0.000402 -0.005063 16 Atom 0.003949 -0.002325 -0.001624 17 Atom 0.012681 -0.005069 -0.007612 18 Atom 0.013247 -0.006286 -0.006961 19 Atom 1.084512 -0.689689 -0.394823 20 Atom 1.922828 -1.222633 -0.700195 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001645 -0.000465 -0.000638 2 Atom 0.003223 -0.000013 -0.000051 3 Atom 0.001674 0.000393 0.000548 4 Atom 0.001583 -0.000190 -0.000038 5 Atom 0.007556 0.000705 0.001074 6 Atom 0.008251 -0.004467 -0.003637 7 Atom 0.019416 0.002904 0.004388 8 Atom 0.003260 0.001901 0.005317 9 Atom 0.000977 0.000283 -0.001019 10 Atom -0.001878 -0.001407 -0.004523 11 Atom -0.005311 0.002160 -0.012820 12 Atom -0.010439 -0.002936 0.003820 13 Atom -0.004834 -0.003002 0.004227 14 Atom -0.003102 -0.000007 -0.000210 15 Atom -0.006544 0.000206 0.000037 16 Atom 0.004292 0.005104 0.003157 17 Atom 0.007469 0.004467 0.001653 18 Atom -0.001748 0.003421 0.000214 19 Atom 0.509819 0.986096 0.225539 20 Atom 0.931968 1.618907 0.418343 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.656 -0.234 -0.219 0.2650 0.0770 0.9612 1 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.7773 -0.6069 -0.1657 Bcc 0.0024 1.301 0.464 0.434 0.5706 0.7910 -0.2207 Baa -0.0023 -0.315 -0.112 -0.105 -0.0792 0.1052 0.9913 2 C(13) Bbb -0.0021 -0.282 -0.101 -0.094 -0.6335 0.7625 -0.1315 Bcc 0.0044 0.597 0.213 0.199 0.7697 0.6384 -0.0063 Baa -0.0012 -0.664 -0.237 -0.221 0.3692 -0.5268 0.7656 3 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 0.6655 -0.4252 -0.6135 Bcc 0.0023 1.252 0.447 0.418 0.6487 0.7360 0.1936 Baa -0.0013 -0.701 -0.250 -0.234 0.2012 -0.2168 0.9553 4 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 -0.5193 0.8033 0.2917 Bcc 0.0024 1.260 0.450 0.420 0.8306 0.5548 -0.0491 Baa -0.0054 -0.719 -0.256 -0.240 0.7062 -0.6515 0.2772 5 C(13) Bbb -0.0047 -0.629 -0.224 -0.210 -0.2639 0.1211 0.9569 Bcc 0.0100 1.348 0.481 0.450 0.6570 0.7489 0.0864 Baa -0.0068 -3.629 -1.295 -1.210 0.6520 -0.3142 0.6900 6 H(1) Bbb -0.0055 -2.960 -1.056 -0.987 -0.3588 0.6738 0.6459 Bcc 0.0123 6.589 2.351 2.198 0.6679 0.6688 -0.3266 Baa -0.0154 -2.061 -0.735 -0.687 0.0381 -0.1814 0.9827 7 C(13) Bbb -0.0127 -1.705 -0.608 -0.569 0.7960 -0.5889 -0.1396 Bcc 0.0281 3.766 1.344 1.256 0.6041 0.7876 0.1219 Baa -0.0051 -2.710 -0.967 -0.904 0.9552 -0.2898 -0.0610 8 H(1) Bbb -0.0039 -2.084 -0.744 -0.695 -0.0976 -0.5026 0.8590 Bcc 0.0090 4.794 1.711 1.599 0.2796 0.8145 0.5084 Baa -0.0035 -1.845 -0.658 -0.615 -0.4945 0.1466 0.8567 9 H(1) Bbb -0.0026 -1.364 -0.487 -0.455 0.8625 -0.0393 0.5045 Bcc 0.0060 3.208 1.145 1.070 0.1076 0.9884 -0.1070 Baa -0.0128 -1.719 -0.613 -0.573 0.2082 0.1618 0.9646 10 C(13) Bbb -0.0046 -0.617 -0.220 -0.206 0.9753 0.0401 -0.2172 Bcc 0.0174 2.336 0.833 0.779 -0.0738 0.9860 -0.1494 Baa -0.0109 -5.801 -2.070 -1.935 0.6809 0.4866 0.5473 11 H(1) Bbb -0.0091 -4.831 -1.724 -1.611 0.7064 -0.2391 -0.6662 Bcc 0.0199 10.632 3.794 3.547 -0.1933 0.8403 -0.5065 Baa -0.0077 -1.038 -0.370 -0.346 0.8109 0.5591 0.1726 12 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 -0.0122 -0.2788 0.9603 Bcc 0.0151 2.029 0.724 0.677 -0.5850 0.7808 0.2193 Baa -0.0044 -2.332 -0.832 -0.778 0.5742 0.7001 -0.4246 13 H(1) Bbb -0.0041 -2.190 -0.781 -0.730 0.6265 -0.0418 0.7783 Bcc 0.0085 4.522 1.614 1.508 -0.5271 0.7129 0.4625 Baa -0.0026 -1.386 -0.495 -0.462 0.7148 0.3949 0.5772 14 H(1) Bbb -0.0024 -1.268 -0.452 -0.423 -0.5195 -0.2528 0.8162 Bcc 0.0050 2.654 0.947 0.885 -0.4682 0.8833 -0.0245 Baa -0.0051 -2.726 -0.973 -0.909 -0.1676 -0.2406 0.9560 15 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 0.5171 0.8042 0.2930 Bcc 0.0097 5.178 1.848 1.727 0.8394 -0.5434 0.0104 Baa -0.0052 0.374 0.133 0.125 -0.0950 -0.6718 0.7346 16 O(17) Bbb -0.0042 0.305 0.109 0.102 0.6245 -0.6149 -0.4816 Bcc 0.0094 -0.679 -0.242 -0.226 0.7752 0.4131 0.4780 Baa -0.0086 0.619 0.221 0.207 -0.1734 -0.0934 0.9804 17 O(17) Bbb -0.0078 0.564 0.201 0.188 -0.3479 0.9371 0.0278 Bcc 0.0164 -1.183 -0.422 -0.395 0.9214 0.3363 0.1949 Baa -0.0077 -4.116 -1.469 -1.373 -0.1794 -0.3569 0.9167 18 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 0.0192 0.9304 0.3660 Bcc 0.0140 7.444 2.656 2.483 0.9836 -0.0832 0.1601 Baa -0.8963 64.857 23.142 21.634 -0.4863 0.3066 0.8182 19 O(17) Bbb -0.8106 58.655 20.930 19.565 -0.0523 0.9245 -0.3775 Bcc 1.7069 -123.512 -44.072 -41.199 0.8722 0.2263 0.4335 Baa -1.4954 108.206 38.610 36.093 -0.4543 0.6924 0.5606 20 O(17) Bbb -1.4497 104.898 37.430 34.990 -0.1552 -0.6812 0.7155 Bcc 2.9451 -213.104 -76.041 -71.084 0.8772 0.2380 0.4169 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.8936730 331,-2.3328096413,-1.1497407335\C,2.1082699283,-1.6340023402,-0.340172 4521\H,2.1674331258,-2.19010675,0.5962890998\H,3.0747287863,-1.1715046 272,-0.5315334722\C,1.0316844815,-0.5678843618,-0.2558909151\H,0.93990 31259,-0.0512897967,-1.2151900162\C,-0.3254722076,-1.1199195946,0.1645 603003\H,-0.334706445,-1.2416704375,1.2504144817\H,-0.4488659961,-2.11 57745292,-0.2655771321\C,-1.5301098496,-0.2998758513,-0.2774447679\H,- 1.5409311247,-0.2007258733,-1.3630005158\C,-2.8392887881,-0.8540790065 ,0.2406209369\H,-2.8448997261,-0.8680555766,1.3304646673\H,-2.97151482 04,-1.8753599705,-0.1146543547\H,-3.6794061588,-0.2550942491,-0.105663 7736\O,1.3533027159,0.4022595632,0.7380037653\O,2.3334483512,1.2832185 433,0.2084018501\H,1.7846815526,2.0387528772,-0.0336386721\O,-1.443147 4864,1.0649354575,0.2319371671\O,-0.8263844979,1.8648351644,-0.5841774 632\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8640479\S2=0.754626\S2 -1=0.\S2A=0.750014\RMSD=2.654e-09\RMSF=6.252e-06\Dipole=-0.7929385,-1. 1442782,-0.5331015\Quadrupole=-0.4433885,0.8191949,-0.3758063,1.900094 8,-1.4473905,-0.320661\PG=C01 [X(C5H11O4)]\\@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 2 days 11 hours 13 minutes 22.5 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:23:41 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r001.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.8936730331,-2.3328096413,-1.1497407335 C,0,2.1082699283,-1.6340023402,-0.3401724521 H,0,2.1674331258,-2.19010675,0.5962890998 H,0,3.0747287863,-1.1715046272,-0.5315334722 C,0,1.0316844815,-0.5678843618,-0.2558909151 H,0,0.9399031259,-0.0512897967,-1.2151900162 C,0,-0.3254722076,-1.1199195946,0.1645603003 H,0,-0.334706445,-1.2416704375,1.2504144817 H,0,-0.4488659961,-2.1157745292,-0.2655771321 C,0,-1.5301098496,-0.2998758513,-0.2774447679 H,0,-1.5409311247,-0.2007258733,-1.3630005158 C,0,-2.8392887881,-0.8540790065,0.2406209369 H,0,-2.8448997261,-0.8680555766,1.3304646673 H,0,-2.9715148204,-1.8753599705,-0.1146543547 H,0,-3.6794061588,-0.2550942491,-0.1056637736 O,0,1.3533027159,0.4022595632,0.7380037653 O,0,2.3334483512,1.2832185433,0.2084018501 H,0,1.7846815526,2.0387528772,-0.0336386721 O,0,-1.4431474864,1.0649354575,0.2319371671 O,0,-0.8263844979,1.8648351644,-0.5841774632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5175 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5243 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4256 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0927 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0918 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5228 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5131 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4594 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4203 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9647 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2986 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.739 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.4481 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5938 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6291 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4256 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.9501 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0448 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.1135 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 110.9013 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.778 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0035 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.7743 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.7832 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.8021 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.4193 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.7936 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.9836 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 106.7042 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.2347 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 112.8194 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 110.8034 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.4491 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.2548 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.9375 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.5794 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6781 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.9387 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2674 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.7373 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5725 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5308 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 100.765 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6446 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -56.4855 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.7004 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -175.9257 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -176.893 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.7071 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 63.6668 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 63.2516 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -173.5624 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -56.1886 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 80.515 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -35.4724 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -155.3393 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -156.1517 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 87.8609 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -32.006 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -40.3972 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -156.3846 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 83.7485 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 77.7515 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -42.9055 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -159.885 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 58.1464 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -176.5493 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -57.9591 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -178.3381 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -53.0338 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 65.5564 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -62.8637 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 62.4406 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -178.9691 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 60.1589 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -59.1723 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -179.1071 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -175.1977 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 65.4711 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -54.4637 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -61.2323 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 179.4364 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 59.5017 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 90.1107 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -29.0405 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -147.2087 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 100.5382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.893673 -2.332810 -1.149741 2 6 0 2.108270 -1.634002 -0.340172 3 1 0 2.167433 -2.190107 0.596289 4 1 0 3.074729 -1.171505 -0.531533 5 6 0 1.031684 -0.567884 -0.255891 6 1 0 0.939903 -0.051290 -1.215190 7 6 0 -0.325472 -1.119920 0.164560 8 1 0 -0.334706 -1.241670 1.250414 9 1 0 -0.448866 -2.115775 -0.265577 10 6 0 -1.530110 -0.299876 -0.277445 11 1 0 -1.540931 -0.200726 -1.363001 12 6 0 -2.839289 -0.854079 0.240621 13 1 0 -2.844900 -0.868056 1.330465 14 1 0 -2.971515 -1.875360 -0.114654 15 1 0 -3.679406 -0.255094 -0.105664 16 8 0 1.353303 0.402260 0.738004 17 8 0 2.333448 1.283219 0.208402 18 1 0 1.784682 2.038753 -0.033639 19 8 0 -1.443147 1.064935 0.231937 20 8 0 -0.826384 1.864835 -0.584177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090772 0.000000 3 H 1.773113 1.090739 0.000000 4 H 1.767966 1.088378 1.769949 0.000000 5 C 2.157997 1.517481 2.155862 2.148108 0.000000 6 H 2.473721 2.153071 3.059873 2.505943 1.093411 7 C 2.850104 2.538137 2.747047 3.471106 1.524269 8 H 3.452102 2.941432 2.754653 3.847663 2.142421 9 H 2.513233 2.603193 2.755605 3.657608 2.141982 10 C 4.076274 3.875775 4.243608 4.693489 2.575866 11 H 4.048181 4.051805 4.642027 4.789370 2.824685 12 C 5.149823 5.042216 5.194106 5.972653 3.913166 13 H 5.545358 5.283142 5.235486 6.212980 4.199349 14 H 4.995069 5.090513 5.197431 6.101333 4.213674 15 H 6.038726 5.954291 6.198592 6.829313 4.723852 16 O 3.366925 2.424624 2.720892 2.655516 1.425638 17 O 3.887623 2.976880 3.498858 2.668832 2.310138 18 H 4.513106 3.699703 4.292617 3.495408 2.722308 19 O 4.958637 4.497126 4.874869 5.098604 3.004808 20 O 5.033766 4.573139 5.176775 4.943765 3.078687 6 7 8 9 10 6 H 0.000000 7 C 2.155657 0.000000 8 H 3.020073 1.092698 0.000000 9 H 2.663183 1.091774 1.753659 0.000000 10 C 2.653700 1.522824 2.156460 2.113461 0.000000 11 H 2.489722 2.157707 3.060798 2.462591 1.090128 12 C 4.128698 2.528978 2.728157 2.749951 1.513104 13 H 4.633810 2.787523 2.539107 3.137695 2.153340 14 H 4.453942 2.765898 3.036072 2.538569 2.141565 15 H 4.755061 3.474164 3.741563 3.731500 2.156615 16 O 2.047333 2.337553 2.411316 3.255070 3.136590 17 O 2.397810 3.584251 3.818364 4.418041 4.203489 18 H 2.545190 3.803846 4.111177 4.722566 4.064046 19 O 3.003176 2.455062 2.754336 3.369426 1.459364 20 O 2.681321 3.117737 3.641133 4.011144 2.296800 11 12 13 14 15 11 H 0.000000 12 C 2.164302 0.000000 13 H 3.066010 1.089948 0.000000 14 H 2.531667 1.089366 1.766087 0.000000 15 H 2.481316 1.088344 1.770477 1.768178 0.000000 16 O 3.626899 4.404952 4.426016 4.961716 5.145099 17 O 4.436464 5.596989 5.718592 6.182525 6.214456 18 H 4.223999 5.461208 5.634122 6.160215 5.926481 19 O 2.038452 2.373163 2.628331 3.331872 2.618646 20 O 2.320277 3.482035 3.899865 4.337176 3.586476 16 17 18 19 20 16 O 0.000000 17 O 1.420300 0.000000 18 H 1.860008 0.964656 0.000000 19 O 2.918112 3.782972 3.381971 0.000000 20 O 2.939103 3.309230 2.674137 1.298568 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882309 -2.343838 1.144107 2 6 0 -2.100827 -1.641291 0.338836 3 1 0 -2.159319 -2.192314 -0.600667 4 1 0 -3.068747 -1.183584 0.534289 5 6 0 -1.028452 -0.570602 0.258943 6 1 0 -0.937156 -0.059091 1.221009 7 6 0 0.330149 -1.115054 -0.166701 8 1 0 0.338164 -1.230627 -1.253239 9 1 0 0.458011 -2.112845 0.257605 10 6 0 1.532331 -0.292919 0.278096 11 1 0 1.544457 -0.199867 1.364177 12 6 0 2.842811 -0.839170 -0.245100 13 1 0 2.846786 -0.846964 -1.335012 14 1 0 2.979486 -1.861930 0.104187 15 1 0 3.681172 -0.238943 0.103284 16 8 0 -1.355312 0.403908 -0.728952 17 8 0 -2.337991 1.278102 -0.192875 18 1 0 -1.791738 2.034350 0.052598 19 8 0 1.439369 1.074408 -0.223420 20 8 0 0.820823 1.867315 0.598150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218814 1.1570338 0.8459379 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 505.6770231923 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 = 505.6651716683 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r001.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864047862 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.83844018D+02 **** Warning!!: The largest beta MO coefficient is 0.82848098D+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= 6.48D+01 1.67D+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= 7.43D+00 3.47D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.57D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.11D-02 1.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.35D-04 1.19D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-06 9.13D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.18D-08 8.12D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-10 8.06D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-12 1.13D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.54D-14 1.10D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.24D-15 5.05D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.91D-15 6.71D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.05D-15 6.22D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.98D-15 5.05D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 4.95D-15 4.17D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 7.60D-15 5.96D-09. 2 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 4.80D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 83.31 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 -- -19.37641 -19.32436 -19.30700 -19.30387 -10.36448 Alpha occ. eigenvalues -- -10.34620 -10.30605 -10.29814 -10.27752 -1.31165 Alpha occ. eigenvalues -- -1.23305 -1.01986 -0.99595 -0.89088 -0.85193 Alpha occ. eigenvalues -- -0.80579 -0.71885 -0.69702 -0.63773 -0.61601 Alpha occ. eigenvalues -- -0.61169 -0.58304 -0.57753 -0.54674 -0.51753 Alpha occ. eigenvalues -- -0.51256 -0.50389 -0.49446 -0.48786 -0.48308 Alpha occ. eigenvalues -- -0.45312 -0.44735 -0.42424 -0.38037 -0.36992 Alpha occ. eigenvalues -- -0.36737 -0.35268 Alpha virt. eigenvalues -- 0.02595 0.03491 0.03609 0.04341 0.05288 Alpha virt. eigenvalues -- 0.05507 0.05664 0.06395 0.07460 0.07979 Alpha virt. eigenvalues -- 0.08115 0.09627 0.10402 0.10772 0.11002 Alpha virt. eigenvalues -- 0.11609 0.12021 0.12680 0.13060 0.13369 Alpha virt. eigenvalues -- 0.13642 0.14032 0.14222 0.14598 0.14982 Alpha virt. eigenvalues -- 0.15377 0.15723 0.16353 0.17475 0.18024 Alpha virt. eigenvalues -- 0.18535 0.19128 0.19771 0.20040 0.20736 Alpha virt. eigenvalues -- 0.21146 0.21690 0.22070 0.22264 0.23287 Alpha virt. eigenvalues -- 0.23438 0.23944 0.24076 0.24598 0.24893 Alpha virt. eigenvalues -- 0.25715 0.26917 0.27432 0.27796 0.27958 Alpha virt. eigenvalues -- 0.28185 0.28884 0.29135 0.30207 0.30539 Alpha virt. eigenvalues -- 0.30971 0.31672 0.32013 0.32539 0.33399 Alpha virt. eigenvalues -- 0.33805 0.33856 0.34622 0.35332 0.35588 Alpha virt. eigenvalues -- 0.36024 0.36786 0.37026 0.37295 0.37847 Alpha virt. eigenvalues -- 0.38265 0.38589 0.39195 0.40327 0.40441 Alpha virt. eigenvalues -- 0.41117 0.41192 0.41745 0.41940 0.42432 Alpha virt. eigenvalues -- 0.43029 0.43378 0.43512 0.43883 0.44537 Alpha virt. eigenvalues -- 0.45376 0.45587 0.45976 0.46536 0.47225 Alpha virt. eigenvalues -- 0.47443 0.48093 0.48654 0.48749 0.49583 Alpha virt. eigenvalues -- 0.50351 0.50580 0.51162 0.51831 0.52306 Alpha virt. eigenvalues -- 0.52791 0.53093 0.53764 0.54206 0.54501 Alpha virt. eigenvalues -- 0.54974 0.55722 0.56649 0.56900 0.57815 Alpha virt. eigenvalues -- 0.58743 0.58982 0.59851 0.60577 0.61080 Alpha virt. eigenvalues -- 0.61776 0.62208 0.63600 0.64010 0.64802 Alpha virt. eigenvalues -- 0.65152 0.65824 0.66938 0.68000 0.68864 Alpha virt. eigenvalues -- 0.70145 0.71114 0.72065 0.72829 0.73434 Alpha virt. eigenvalues -- 0.74108 0.74817 0.75018 0.75772 0.76109 Alpha virt. eigenvalues -- 0.76576 0.77160 0.78264 0.79410 0.79805 Alpha virt. eigenvalues -- 0.80454 0.80941 0.81594 0.82255 0.82981 Alpha virt. eigenvalues -- 0.83205 0.83605 0.84301 0.84726 0.86230 Alpha virt. eigenvalues -- 0.86701 0.87304 0.88019 0.88267 0.89324 Alpha virt. eigenvalues -- 0.89757 0.90272 0.91213 0.91256 0.92122 Alpha virt. eigenvalues -- 0.92586 0.93396 0.93406 0.94465 0.95498 Alpha virt. eigenvalues -- 0.95623 0.96097 0.96433 0.97607 0.98281 Alpha virt. eigenvalues -- 0.99286 0.99917 1.00316 1.00399 1.01717 Alpha virt. eigenvalues -- 1.02090 1.02340 1.03206 1.03520 1.04004 Alpha virt. eigenvalues -- 1.04512 1.05382 1.06070 1.06521 1.08077 Alpha virt. eigenvalues -- 1.08490 1.08987 1.09521 1.10051 1.10472 Alpha virt. eigenvalues -- 1.11094 1.11896 1.12480 1.13475 1.14027 Alpha virt. eigenvalues -- 1.15290 1.15603 1.16339 1.16748 1.17518 Alpha virt. eigenvalues -- 1.18105 1.19059 1.19803 1.19938 1.20682 Alpha virt. eigenvalues -- 1.22783 1.23648 1.24047 1.25089 1.25409 Alpha virt. eigenvalues -- 1.26014 1.26588 1.27174 1.27910 1.29407 Alpha virt. eigenvalues -- 1.30066 1.31243 1.31711 1.32185 1.32841 Alpha virt. eigenvalues -- 1.33882 1.34437 1.35119 1.35437 1.37021 Alpha virt. eigenvalues -- 1.37413 1.38660 1.39696 1.41284 1.42187 Alpha virt. eigenvalues -- 1.42643 1.44273 1.44891 1.45448 1.45893 Alpha virt. eigenvalues -- 1.46282 1.47617 1.48674 1.48821 1.50917 Alpha virt. eigenvalues -- 1.51334 1.51862 1.52733 1.54014 1.54319 Alpha virt. eigenvalues -- 1.54934 1.55460 1.56039 1.56816 1.57588 Alpha virt. eigenvalues -- 1.58195 1.58504 1.59357 1.59614 1.60143 Alpha virt. eigenvalues -- 1.61316 1.61826 1.62296 1.62879 1.63462 Alpha virt. eigenvalues -- 1.64100 1.64589 1.65352 1.66292 1.67345 Alpha virt. eigenvalues -- 1.67970 1.69059 1.69733 1.70990 1.71897 Alpha virt. eigenvalues -- 1.73054 1.73437 1.73833 1.74756 1.75342 Alpha virt. eigenvalues -- 1.77386 1.78247 1.78701 1.79756 1.80168 Alpha virt. eigenvalues -- 1.81020 1.81873 1.83586 1.84018 1.84744 Alpha virt. eigenvalues -- 1.85499 1.87116 1.87431 1.88066 1.88552 Alpha virt. eigenvalues -- 1.90066 1.90439 1.91171 1.93786 1.94415 Alpha virt. eigenvalues -- 1.95454 1.96017 1.96638 1.98141 1.99527 Alpha virt. eigenvalues -- 2.00856 2.02019 2.03362 2.04541 2.05719 Alpha virt. eigenvalues -- 2.06163 2.07159 2.07765 2.08327 2.09848 Alpha virt. eigenvalues -- 2.10694 2.11948 2.12661 2.13944 2.14652 Alpha virt. eigenvalues -- 2.15326 2.16083 2.16619 2.17377 2.19056 Alpha virt. eigenvalues -- 2.20024 2.20926 2.21283 2.23064 2.23868 Alpha virt. eigenvalues -- 2.24720 2.26725 2.27740 2.29254 2.30563 Alpha virt. eigenvalues -- 2.32977 2.33534 2.33947 2.36403 2.37573 Alpha virt. eigenvalues -- 2.39011 2.39990 2.41460 2.42248 2.42448 Alpha virt. eigenvalues -- 2.44839 2.46722 2.47376 2.47510 2.48240 Alpha virt. eigenvalues -- 2.49917 2.52196 2.52581 2.54993 2.55879 Alpha virt. eigenvalues -- 2.57652 2.60611 2.61477 2.63694 2.65316 Alpha virt. eigenvalues -- 2.67368 2.67660 2.69188 2.71846 2.72774 Alpha virt. eigenvalues -- 2.74628 2.74966 2.78502 2.78824 2.79622 Alpha virt. eigenvalues -- 2.83701 2.87123 2.89014 2.89324 2.89777 Alpha virt. eigenvalues -- 2.93861 2.94625 2.95362 2.97266 2.99247 Alpha virt. eigenvalues -- 3.00015 3.05039 3.06847 3.09235 3.10897 Alpha virt. eigenvalues -- 3.12841 3.14604 3.16440 3.17980 3.19437 Alpha virt. eigenvalues -- 3.21618 3.23809 3.24976 3.26494 3.27272 Alpha virt. eigenvalues -- 3.27484 3.28663 3.31726 3.32627 3.34168 Alpha virt. eigenvalues -- 3.35218 3.37529 3.39671 3.41302 3.42690 Alpha virt. eigenvalues -- 3.43620 3.44893 3.46422 3.47054 3.48396 Alpha virt. eigenvalues -- 3.49006 3.50195 3.50457 3.52296 3.53848 Alpha virt. eigenvalues -- 3.54695 3.56086 3.58460 3.59849 3.61109 Alpha virt. eigenvalues -- 3.61415 3.61796 3.63686 3.64370 3.64873 Alpha virt. eigenvalues -- 3.66241 3.68523 3.69865 3.71827 3.72391 Alpha virt. eigenvalues -- 3.74379 3.74752 3.75749 3.76066 3.77882 Alpha virt. eigenvalues -- 3.80271 3.81201 3.84567 3.86262 3.86932 Alpha virt. eigenvalues -- 3.87622 3.89204 3.89495 3.91551 3.93904 Alpha virt. eigenvalues -- 3.95691 3.97821 3.98382 3.99125 4.00063 Alpha virt. eigenvalues -- 4.01554 4.02257 4.02791 4.04622 4.05284 Alpha virt. eigenvalues -- 4.07479 4.08517 4.11121 4.11254 4.12675 Alpha virt. eigenvalues -- 4.13872 4.14382 4.16703 4.17274 4.18244 Alpha virt. eigenvalues -- 4.19717 4.20998 4.23533 4.23739 4.26007 Alpha virt. eigenvalues -- 4.27522 4.29770 4.30185 4.33247 4.33967 Alpha virt. eigenvalues -- 4.35396 4.37852 4.38045 4.40995 4.41858 Alpha virt. eigenvalues -- 4.43230 4.44118 4.46333 4.49129 4.50011 Alpha virt. eigenvalues -- 4.51401 4.52581 4.54358 4.56555 4.58153 Alpha virt. eigenvalues -- 4.58400 4.59095 4.61105 4.61686 4.62444 Alpha virt. eigenvalues -- 4.63728 4.65872 4.66923 4.68711 4.69828 Alpha virt. eigenvalues -- 4.71534 4.72705 4.74032 4.76599 4.78376 Alpha virt. eigenvalues -- 4.79703 4.83118 4.84882 4.85530 4.88988 Alpha virt. eigenvalues -- 4.91042 4.92024 4.94584 4.96828 4.98651 Alpha virt. eigenvalues -- 5.00509 5.01021 5.02650 5.03932 5.04166 Alpha virt. eigenvalues -- 5.04802 5.06330 5.07937 5.10892 5.12883 Alpha virt. eigenvalues -- 5.15251 5.16630 5.17116 5.18581 5.19558 Alpha virt. eigenvalues -- 5.20586 5.22097 5.22611 5.23963 5.25527 Alpha virt. eigenvalues -- 5.26739 5.27343 5.30163 5.32021 5.34087 Alpha virt. eigenvalues -- 5.38473 5.40051 5.43076 5.45229 5.49050 Alpha virt. eigenvalues -- 5.51256 5.52739 5.54887 5.55332 5.59304 Alpha virt. eigenvalues -- 5.61978 5.62542 5.66492 5.68624 5.73413 Alpha virt. eigenvalues -- 5.77814 5.79240 5.82225 5.86383 5.88025 Alpha virt. eigenvalues -- 5.90844 5.91092 5.93152 5.93677 5.95873 Alpha virt. eigenvalues -- 5.96613 6.00773 6.06388 6.07208 6.12967 Alpha virt. eigenvalues -- 6.16467 6.23201 6.23359 6.26323 6.30444 Alpha virt. eigenvalues -- 6.32216 6.32699 6.35666 6.38148 6.44946 Alpha virt. eigenvalues -- 6.47790 6.49262 6.49701 6.51999 6.55498 Alpha virt. eigenvalues -- 6.56581 6.57478 6.58652 6.61922 6.64954 Alpha virt. eigenvalues -- 6.67954 6.68304 6.73024 6.74256 6.77333 Alpha virt. eigenvalues -- 6.82275 6.83373 6.84970 6.92001 6.93855 Alpha virt. eigenvalues -- 6.95156 6.98600 7.00201 7.01972 7.04319 Alpha virt. eigenvalues -- 7.06534 7.10180 7.14409 7.17011 7.20284 Alpha virt. eigenvalues -- 7.20937 7.25065 7.28533 7.32050 7.38925 Alpha virt. eigenvalues -- 7.40210 7.47365 7.50550 7.65751 7.73177 Alpha virt. eigenvalues -- 7.81061 7.82860 7.93678 8.24610 8.36618 Alpha virt. eigenvalues -- 8.37080 13.89629 15.18599 15.31145 15.55078 Alpha virt. eigenvalues -- 17.41058 17.54197 17.96414 18.38324 19.04110 Beta occ. eigenvalues -- -19.36703 -19.30797 -19.30702 -19.30382 -10.36480 Beta occ. eigenvalues -- -10.34620 -10.30575 -10.29806 -10.27749 -1.28309 Beta occ. eigenvalues -- -1.23295 -1.01859 -0.97249 -0.88024 -0.84453 Beta occ. eigenvalues -- -0.80505 -0.71387 -0.69557 -0.63002 -0.60571 Beta occ. eigenvalues -- -0.58856 -0.58104 -0.56508 -0.52743 -0.51178 Beta occ. eigenvalues -- -0.50536 -0.49421 -0.49081 -0.48587 -0.47542 Beta occ. eigenvalues -- -0.45152 -0.43389 -0.42312 -0.37934 -0.35509 Beta occ. eigenvalues -- -0.35070 Beta virt. eigenvalues -- -0.03537 0.02613 0.03496 0.03645 0.04340 Beta virt. eigenvalues -- 0.05291 0.05565 0.05664 0.06392 0.07456 Beta virt. eigenvalues -- 0.07991 0.08122 0.09718 0.10430 0.10783 Beta virt. eigenvalues -- 0.11044 0.11619 0.12069 0.12719 0.13149 Beta virt. eigenvalues -- 0.13388 0.13818 0.14065 0.14268 0.14667 Beta virt. eigenvalues -- 0.15028 0.15533 0.15743 0.16364 0.17582 Beta virt. eigenvalues -- 0.18174 0.18651 0.19147 0.19832 0.20065 Beta virt. eigenvalues -- 0.20817 0.21201 0.21732 0.22332 0.22398 Beta virt. eigenvalues -- 0.23396 0.23561 0.24020 0.24299 0.24686 Beta virt. eigenvalues -- 0.25125 0.25839 0.27030 0.27483 0.27876 Beta virt. eigenvalues -- 0.27990 0.28269 0.28975 0.29299 0.30222 Beta virt. eigenvalues -- 0.30558 0.31112 0.31734 0.32053 0.32608 Beta virt. eigenvalues -- 0.33444 0.33896 0.33922 0.34639 0.35339 Beta virt. eigenvalues -- 0.35621 0.36121 0.36803 0.37086 0.37361 Beta virt. eigenvalues -- 0.37880 0.38296 0.38638 0.39227 0.40365 Beta virt. eigenvalues -- 0.40559 0.41146 0.41260 0.41792 0.41989 Beta virt. eigenvalues -- 0.42520 0.43031 0.43407 0.43547 0.43903 Beta virt. eigenvalues -- 0.44567 0.45429 0.45632 0.46025 0.46556 Beta virt. eigenvalues -- 0.47244 0.47517 0.48105 0.48678 0.48766 Beta virt. eigenvalues -- 0.49650 0.50398 0.50634 0.51218 0.51860 Beta virt. eigenvalues -- 0.52333 0.52811 0.53105 0.53782 0.54237 Beta virt. eigenvalues -- 0.54540 0.55042 0.55732 0.56742 0.56951 Beta virt. eigenvalues -- 0.57844 0.58756 0.59059 0.59911 0.60618 Beta virt. eigenvalues -- 0.61253 0.61809 0.62226 0.63630 0.64157 Beta virt. eigenvalues -- 0.64840 0.65160 0.65845 0.67003 0.68055 Beta virt. eigenvalues -- 0.68882 0.70215 0.71286 0.72138 0.72914 Beta virt. eigenvalues -- 0.73493 0.74180 0.74840 0.75022 0.75803 Beta virt. eigenvalues -- 0.76203 0.76626 0.77327 0.78341 0.79470 Beta virt. eigenvalues -- 0.79836 0.80603 0.81081 0.81717 0.82275 Beta virt. eigenvalues -- 0.83001 0.83255 0.83617 0.84421 0.84745 Beta virt. eigenvalues -- 0.86375 0.86761 0.87408 0.88053 0.88291 Beta virt. eigenvalues -- 0.89481 0.89836 0.90318 0.91234 0.91321 Beta virt. eigenvalues -- 0.92144 0.92629 0.93418 0.93570 0.94558 Beta virt. eigenvalues -- 0.95534 0.95650 0.96223 0.96512 0.97758 Beta virt. eigenvalues -- 0.98305 0.99420 0.99989 1.00335 1.00418 Beta virt. eigenvalues -- 1.01811 1.02174 1.02404 1.03261 1.03572 Beta virt. eigenvalues -- 1.04028 1.04529 1.05434 1.06155 1.06565 Beta virt. eigenvalues -- 1.08320 1.08519 1.09038 1.09629 1.10082 Beta virt. eigenvalues -- 1.10490 1.11171 1.11939 1.12547 1.13562 Beta virt. eigenvalues -- 1.14109 1.15341 1.15623 1.16420 1.16816 Beta virt. eigenvalues -- 1.17566 1.18140 1.19115 1.19865 1.20001 Beta virt. eigenvalues -- 1.20740 1.22838 1.23735 1.24059 1.25111 Beta virt. eigenvalues -- 1.25570 1.26074 1.26623 1.27185 1.28095 Beta virt. eigenvalues -- 1.29615 1.30121 1.31287 1.31839 1.32334 Beta virt. eigenvalues -- 1.33001 1.34042 1.34490 1.35160 1.35487 Beta virt. eigenvalues -- 1.37202 1.37484 1.38748 1.39757 1.41323 Beta virt. eigenvalues -- 1.42264 1.42745 1.44320 1.44918 1.45554 Beta virt. eigenvalues -- 1.46059 1.46296 1.47695 1.48725 1.48953 Beta virt. eigenvalues -- 1.50989 1.51403 1.51873 1.52772 1.54025 Beta virt. eigenvalues -- 1.54415 1.55006 1.55534 1.56106 1.56888 Beta virt. eigenvalues -- 1.57641 1.58213 1.58589 1.59399 1.59641 Beta virt. eigenvalues -- 1.60207 1.61404 1.61860 1.62375 1.62967 Beta virt. eigenvalues -- 1.63460 1.64154 1.64637 1.65391 1.66331 Beta virt. eigenvalues -- 1.67412 1.68095 1.69111 1.69768 1.71039 Beta virt. eigenvalues -- 1.71954 1.73096 1.73499 1.73979 1.74791 Beta virt. eigenvalues -- 1.75410 1.77469 1.78410 1.78778 1.79865 Beta virt. eigenvalues -- 1.80253 1.81091 1.81956 1.83672 1.84134 Beta virt. eigenvalues -- 1.84761 1.85584 1.87162 1.87604 1.88153 Beta virt. eigenvalues -- 1.88626 1.90158 1.90705 1.91212 1.93875 Beta virt. eigenvalues -- 1.94497 1.95578 1.96051 1.96861 1.98232 Beta virt. eigenvalues -- 1.99718 2.01041 2.02068 2.03485 2.04883 Beta virt. eigenvalues -- 2.06063 2.06334 2.07266 2.08021 2.08457 Beta virt. eigenvalues -- 2.09990 2.10741 2.12143 2.12812 2.14038 Beta virt. eigenvalues -- 2.14916 2.15634 2.16416 2.16970 2.17776 Beta virt. eigenvalues -- 2.19227 2.20451 2.21428 2.21768 2.23637 Beta virt. eigenvalues -- 2.24154 2.24900 2.27021 2.28098 2.29487 Beta virt. eigenvalues -- 2.30829 2.33251 2.33765 2.34178 2.36619 Beta virt. eigenvalues -- 2.38219 2.39267 2.40288 2.41708 2.42446 Beta virt. eigenvalues -- 2.42650 2.45288 2.46966 2.47553 2.47739 Beta virt. eigenvalues -- 2.48593 2.50161 2.52401 2.52985 2.55215 Beta virt. eigenvalues -- 2.56015 2.58091 2.60939 2.61729 2.63877 Beta virt. eigenvalues -- 2.65691 2.67548 2.67838 2.69334 2.71962 Beta virt. eigenvalues -- 2.72937 2.74912 2.75228 2.78786 2.79139 Beta virt. eigenvalues -- 2.79873 2.84116 2.87534 2.89353 2.89784 Beta virt. eigenvalues -- 2.90240 2.94042 2.94829 2.95537 2.97497 Beta virt. eigenvalues -- 2.99473 3.00199 3.05474 3.06958 3.09463 Beta virt. eigenvalues -- 3.11107 3.13023 3.14734 3.16515 3.18042 Beta virt. eigenvalues -- 3.19516 3.21768 3.23968 3.25168 3.26605 Beta virt. eigenvalues -- 3.27474 3.28089 3.28762 3.31844 3.32805 Beta virt. eigenvalues -- 3.34576 3.35598 3.38099 3.39764 3.41513 Beta virt. eigenvalues -- 3.42777 3.43699 3.45095 3.46526 3.47122 Beta virt. eigenvalues -- 3.48486 3.49102 3.50261 3.50577 3.52361 Beta virt. eigenvalues -- 3.53952 3.54717 3.56152 3.58508 3.59902 Beta virt. eigenvalues -- 3.61169 3.61468 3.61985 3.63738 3.64451 Beta virt. eigenvalues -- 3.64994 3.66329 3.68554 3.69897 3.71895 Beta virt. eigenvalues -- 3.72561 3.74405 3.74791 3.75790 3.76133 Beta virt. eigenvalues -- 3.77930 3.80302 3.81241 3.84636 3.86344 Beta virt. eigenvalues -- 3.86971 3.87655 3.89255 3.89541 3.91605 Beta virt. eigenvalues -- 3.93993 3.95846 3.97927 3.98408 3.99209 Beta virt. eigenvalues -- 4.00137 4.01665 4.02298 4.02836 4.04662 Beta virt. eigenvalues -- 4.05419 4.07631 4.08578 4.11194 4.11302 Beta virt. eigenvalues -- 4.12749 4.13930 4.14443 4.16779 4.17329 Beta virt. eigenvalues -- 4.18312 4.19780 4.21128 4.23596 4.23905 Beta virt. eigenvalues -- 4.26129 4.27619 4.29825 4.30282 4.33508 Beta virt. eigenvalues -- 4.34103 4.35463 4.37989 4.38114 4.41040 Beta virt. eigenvalues -- 4.42281 4.43250 4.44239 4.47216 4.49421 Beta virt. eigenvalues -- 4.50439 4.51842 4.52657 4.54456 4.56774 Beta virt. eigenvalues -- 4.58213 4.58472 4.59182 4.61265 4.61900 Beta virt. eigenvalues -- 4.62489 4.63858 4.66012 4.67139 4.69302 Beta virt. eigenvalues -- 4.70095 4.71617 4.73201 4.75171 4.76797 Beta virt. eigenvalues -- 4.78858 4.80028 4.83438 4.85511 4.85709 Beta virt. eigenvalues -- 4.89065 4.91363 4.92125 4.94607 4.96912 Beta virt. eigenvalues -- 4.98803 5.00701 5.01074 5.02810 5.03979 Beta virt. eigenvalues -- 5.04383 5.04844 5.06411 5.08116 5.10954 Beta virt. eigenvalues -- 5.12992 5.15315 5.16722 5.17134 5.18654 Beta virt. eigenvalues -- 5.19624 5.20649 5.22135 5.22648 5.23996 Beta virt. eigenvalues -- 5.25575 5.26807 5.27390 5.30279 5.32074 Beta virt. eigenvalues -- 5.34146 5.38513 5.40107 5.43102 5.45360 Beta virt. eigenvalues -- 5.49086 5.51289 5.52791 5.54966 5.55377 Beta virt. eigenvalues -- 5.59421 5.62095 5.62678 5.66546 5.68699 Beta virt. eigenvalues -- 5.73524 5.78327 5.79637 5.82295 5.86616 Beta virt. eigenvalues -- 5.88285 5.90939 5.91253 5.93276 5.94705 Beta virt. eigenvalues -- 5.96511 5.97151 6.01311 6.06577 6.08141 Beta virt. eigenvalues -- 6.13111 6.16508 6.24087 6.25639 6.27108 Beta virt. eigenvalues -- 6.32858 6.33278 6.34383 6.36179 6.39233 Beta virt. eigenvalues -- 6.45415 6.48379 6.49681 6.50204 6.52935 Beta virt. eigenvalues -- 6.55586 6.57390 6.58815 6.59690 6.63350 Beta virt. eigenvalues -- 6.66222 6.68502 6.69635 6.74365 6.75168 Beta virt. eigenvalues -- 6.78054 6.82924 6.87498 6.88289 6.93137 Beta virt. eigenvalues -- 6.94852 6.96152 6.99565 7.02058 7.03399 Beta virt. eigenvalues -- 7.05215 7.08275 7.10645 7.14505 7.18722 Beta virt. eigenvalues -- 7.22391 7.22975 7.26448 7.30433 7.32975 Beta virt. eigenvalues -- 7.39111 7.42163 7.47813 7.52851 7.65865 Beta virt. eigenvalues -- 7.73200 7.81403 7.83485 7.95043 8.24628 Beta virt. eigenvalues -- 8.36752 8.38000 13.92228 15.19267 15.31934 Beta virt. eigenvalues -- 15.55137 17.41065 17.54197 17.96433 18.38336 Beta virt. eigenvalues -- 19.04134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.365709 0.435311 0.001601 -0.003259 -0.011297 -0.006550 2 C 0.435311 6.536734 0.416396 0.428102 -0.434037 -0.145872 3 H 0.001601 0.416396 0.379633 0.000858 -0.045044 -0.013583 4 H -0.003259 0.428102 0.000858 0.367308 -0.031373 -0.035121 5 C -0.011297 -0.434037 -0.045044 -0.031373 5.944443 0.293516 6 H -0.006550 -0.145872 -0.013583 -0.035121 0.293516 0.578515 7 C 0.002158 0.059948 -0.001254 -0.007141 -0.208305 -0.056316 8 H 0.002401 -0.051892 -0.011374 -0.006256 -0.022796 0.012736 9 H -0.022617 -0.036620 -0.004118 0.002402 -0.014896 0.038115 10 C -0.002421 -0.030996 0.002500 -0.000347 0.047906 0.026569 11 H -0.000420 0.002987 0.001307 -0.000256 0.015620 0.000523 12 C 0.000442 -0.005634 -0.000498 -0.000211 -0.037747 0.002125 13 H -0.000177 0.000653 0.000187 0.000115 0.005816 0.000315 14 H 0.000815 0.000662 -0.000064 -0.000201 -0.001893 -0.000570 15 H -0.000142 -0.000784 -0.000042 -0.000017 -0.000502 -0.000162 16 O -0.005320 0.030912 0.009315 0.016132 -0.084102 -0.044896 17 O 0.004805 0.065495 0.004362 -0.018253 -0.155925 0.009174 18 H -0.001138 -0.004598 0.000422 0.000223 -0.005255 0.018652 19 O 0.000694 0.003660 0.000062 0.000639 0.008164 -0.012002 20 O -0.000433 -0.000614 0.000013 0.000834 0.002888 -0.017566 7 8 9 10 11 12 1 H 0.002158 0.002401 -0.022617 -0.002421 -0.000420 0.000442 2 C 0.059948 -0.051892 -0.036620 -0.030996 0.002987 -0.005634 3 H -0.001254 -0.011374 -0.004118 0.002500 0.001307 -0.000498 4 H -0.007141 -0.006256 0.002402 -0.000347 -0.000256 -0.000211 5 C -0.208305 -0.022796 -0.014896 0.047906 0.015620 -0.037747 6 H -0.056316 0.012736 0.038115 0.026569 0.000523 0.002125 7 C 6.233849 0.402666 0.225385 -0.258772 -0.038679 0.132704 8 H 0.402666 0.504472 -0.053418 -0.054240 0.021552 -0.044971 9 H 0.225385 -0.053418 0.523632 0.059251 -0.033965 0.020585 10 C -0.258772 -0.054240 0.059251 5.744752 0.356415 -0.309287 11 H -0.038679 0.021552 -0.033965 0.356415 0.530293 -0.116112 12 C 0.132704 -0.044971 0.020585 -0.309287 -0.116112 6.226598 13 H -0.031102 -0.031529 0.012808 0.000800 -0.016764 0.399908 14 H 0.022036 0.003029 -0.017574 -0.015752 0.008577 0.388539 15 H 0.000867 -0.003207 0.002664 -0.038365 -0.022838 0.440793 16 O 0.041600 0.018483 -0.008085 -0.016381 -0.008462 0.004286 17 O -0.021119 -0.007751 -0.002621 0.005099 0.002310 0.000409 18 H 0.005925 -0.001944 0.001159 -0.003585 -0.000188 0.001292 19 O 0.110218 0.005534 -0.009026 -0.062102 -0.094142 0.032667 20 O 0.000867 -0.002644 0.002352 -0.026136 -0.017439 0.001328 13 14 15 16 17 18 1 H -0.000177 0.000815 -0.000142 -0.005320 0.004805 -0.001138 2 C 0.000653 0.000662 -0.000784 0.030912 0.065495 -0.004598 3 H 0.000187 -0.000064 -0.000042 0.009315 0.004362 0.000422 4 H 0.000115 -0.000201 -0.000017 0.016132 -0.018253 0.000223 5 C 0.005816 -0.001893 -0.000502 -0.084102 -0.155925 -0.005255 6 H 0.000315 -0.000570 -0.000162 -0.044896 0.009174 0.018652 7 C -0.031102 0.022036 0.000867 0.041600 -0.021119 0.005925 8 H -0.031529 0.003029 -0.003207 0.018483 -0.007751 -0.001944 9 H 0.012808 -0.017574 0.002664 -0.008085 -0.002621 0.001159 10 C 0.000800 -0.015752 -0.038365 -0.016381 0.005099 -0.003585 11 H -0.016764 0.008577 -0.022838 -0.008462 0.002310 -0.000188 12 C 0.399908 0.388539 0.440793 0.004286 0.000409 0.001292 13 H 0.405106 -0.005040 -0.005172 0.000643 0.000000 0.000172 14 H -0.005040 0.357121 -0.009334 0.000672 0.000051 -0.000016 15 H -0.005172 -0.009334 0.391394 -0.000351 -0.000015 0.000011 16 O 0.000643 0.000672 -0.000351 8.719984 -0.196992 0.015959 17 O 0.000000 0.000051 -0.000015 -0.196992 8.480464 0.191506 18 H 0.000172 -0.000016 0.000011 0.015959 0.191506 0.566074 19 O 0.018752 -0.007532 0.017507 -0.015973 0.002021 -0.002500 20 O -0.002090 -0.001002 -0.000692 -0.006697 -0.001506 0.005793 19 20 1 H 0.000694 -0.000433 2 C 0.003660 -0.000614 3 H 0.000062 0.000013 4 H 0.000639 0.000834 5 C 0.008164 0.002888 6 H -0.012002 -0.017566 7 C 0.110218 0.000867 8 H 0.005534 -0.002644 9 H -0.009026 0.002352 10 C -0.062102 -0.026136 11 H -0.094142 -0.017439 12 C 0.032667 0.001328 13 H 0.018752 -0.002090 14 H -0.007532 -0.001002 15 H 0.017507 -0.000692 16 O -0.015973 -0.006697 17 O 0.002021 -0.001506 18 H -0.002500 0.005793 19 O 8.528734 -0.304269 20 O -0.304269 8.748304 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.001446 0.000432 0.000022 -0.000818 -0.000159 0.001443 2 C 0.000432 0.015224 0.001193 0.003339 -0.006695 -0.012486 3 H 0.000022 0.001193 0.000185 0.000705 -0.000488 -0.001249 4 H -0.000818 0.003339 0.000705 -0.001154 -0.002292 0.000355 5 C -0.000159 -0.006695 -0.000488 -0.002292 -0.010695 0.015231 6 H 0.001443 -0.012486 -0.001249 0.000355 0.015231 0.004388 7 C -0.001809 0.010336 0.001196 -0.000255 -0.016677 -0.005678 8 H -0.000270 -0.000683 -0.000109 -0.000309 0.002649 0.002199 9 H 0.002174 -0.003414 -0.000697 0.000362 0.007939 -0.003544 10 C 0.000888 -0.005658 -0.000863 0.000289 0.013226 0.001567 11 H 0.000129 0.000233 -0.000033 0.000219 0.001729 -0.004388 12 C -0.000246 0.000141 0.000052 -0.000006 -0.002305 -0.000284 13 H -0.000016 -0.000265 -0.000028 0.000014 -0.000444 -0.000271 14 H 0.000029 0.000272 0.000026 -0.000019 0.000351 0.000277 15 H -0.000042 0.000067 0.000008 0.000007 -0.000756 -0.000089 16 O -0.000288 -0.002671 0.000076 -0.000646 0.000868 0.002610 17 O 0.000062 -0.000304 -0.000007 0.000197 0.000726 0.000075 18 H 0.000002 0.000098 0.000010 -0.000005 -0.000578 -0.000018 19 O 0.000034 0.000291 0.000006 -0.000273 0.001028 0.007916 20 O -0.000072 0.003148 0.000237 0.000262 -0.004957 -0.006860 7 8 9 10 11 12 1 H -0.001809 -0.000270 0.002174 0.000888 0.000129 -0.000246 2 C 0.010336 -0.000683 -0.003414 -0.005658 0.000233 0.000141 3 H 0.001196 -0.000109 -0.000697 -0.000863 -0.000033 0.000052 4 H -0.000255 -0.000309 0.000362 0.000289 0.000219 -0.000006 5 C -0.016677 0.002649 0.007939 0.013226 0.001729 -0.002305 6 H -0.005678 0.002199 -0.003544 0.001567 -0.004388 -0.000284 7 C -0.002001 -0.008978 0.014838 0.012768 0.012646 0.003400 8 H -0.008978 0.008105 0.000318 -0.002959 -0.000141 -0.003420 9 H 0.014838 0.000318 -0.009988 -0.007035 -0.003149 0.001949 10 C 0.012768 -0.002959 -0.007035 0.021877 -0.005251 -0.022527 11 H 0.012646 -0.000141 -0.003149 -0.005251 0.005905 -0.002112 12 C 0.003400 -0.003420 0.001949 -0.022527 -0.002112 0.019366 13 H 0.005137 -0.000144 -0.001251 -0.003823 -0.000093 0.001818 14 H -0.006997 0.000725 0.001145 0.011207 0.000809 -0.006052 15 H 0.002663 -0.000810 0.000176 -0.018481 -0.000306 0.009510 16 O -0.002108 0.000348 0.000500 0.000492 -0.000741 -0.000120 17 O -0.000185 0.000150 -0.000218 -0.000132 -0.000160 -0.000013 18 H -0.000073 -0.000122 0.000069 0.000534 0.000055 0.000008 19 O -0.012242 0.008259 -0.000286 -0.038899 -0.001063 0.009237 20 O 0.001951 -0.002786 0.000594 0.025577 -0.004102 -0.001902 13 14 15 16 17 18 1 H -0.000016 0.000029 -0.000042 -0.000288 0.000062 0.000002 2 C -0.000265 0.000272 0.000067 -0.002671 -0.000304 0.000098 3 H -0.000028 0.000026 0.000008 0.000076 -0.000007 0.000010 4 H 0.000014 -0.000019 0.000007 -0.000646 0.000197 -0.000005 5 C -0.000444 0.000351 -0.000756 0.000868 0.000726 -0.000578 6 H -0.000271 0.000277 -0.000089 0.002610 0.000075 -0.000018 7 C 0.005137 -0.006997 0.002663 -0.002108 -0.000185 -0.000073 8 H -0.000144 0.000725 -0.000810 0.000348 0.000150 -0.000122 9 H -0.001251 0.001145 0.000176 0.000500 -0.000218 0.000069 10 C -0.003823 0.011207 -0.018481 0.000492 -0.000132 0.000534 11 H -0.000093 0.000809 -0.000306 -0.000741 -0.000160 0.000055 12 C 0.001818 -0.006052 0.009510 -0.000120 -0.000013 0.000008 13 H -0.002124 0.000768 0.000883 -0.000120 -0.000024 0.000008 14 H 0.000768 0.001887 -0.003772 0.000071 0.000023 -0.000001 15 H 0.000883 -0.003772 0.007010 -0.000017 -0.000007 0.000001 16 O -0.000120 0.000071 -0.000017 0.000500 0.000533 0.000054 17 O -0.000024 0.000023 -0.000007 0.000533 0.000392 0.001676 18 H 0.000008 -0.000001 0.000001 0.000054 0.001676 -0.002493 19 O -0.000013 -0.001289 0.007274 0.002334 0.000662 -0.001039 20 O -0.000537 0.000827 -0.001447 -0.002084 -0.000591 0.001671 19 20 1 H 0.000034 -0.000072 2 C 0.000291 0.003148 3 H 0.000006 0.000237 4 H -0.000273 0.000262 5 C 0.001028 -0.004957 6 H 0.007916 -0.006860 7 C -0.012242 0.001951 8 H 0.008259 -0.002786 9 H -0.000286 0.000594 10 C -0.038899 0.025577 11 H -0.001063 -0.004102 12 C 0.009237 -0.001902 13 H -0.000013 -0.000537 14 H -0.001289 0.000827 15 H 0.007274 -0.001447 16 O 0.002334 -0.002084 17 O 0.000662 -0.000591 18 H -0.001039 0.001671 19 O 0.499142 -0.171258 20 O -0.171258 0.846893 Mulliken charges and spin densities: 1 2 1 H 0.239840 0.000050 2 C -1.269812 0.002598 3 H 0.259321 0.000242 4 H 0.285822 -0.000029 5 C 0.734820 -0.002298 6 H 0.352398 0.001196 7 C -0.615537 0.007930 8 H 0.321149 0.002023 9 H 0.314585 0.000482 10 C 0.575091 -0.017202 11 H 0.409682 0.000186 12 C -1.137216 0.006495 13 H 0.246597 -0.000524 14 H 0.277475 0.000289 15 H 0.228387 0.001873 16 O -0.470727 -0.000410 17 O -0.361514 0.002855 18 H 0.212036 -0.000143 19 O -0.221106 0.309821 20 O -0.381290 0.684565 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.484829 0.002861 5 C 1.087218 -0.001101 7 C 0.020197 0.010435 10 C 0.984773 -0.017016 12 C -0.384756 0.008133 16 O -0.470727 -0.000410 17 O -0.149478 0.002712 19 O -0.221106 0.309821 20 O -0.381290 0.684565 APT charges: 1 1 H -0.008436 2 C -0.008332 3 H -0.005761 4 H 0.006656 5 C 0.440004 6 H -0.037635 7 C -0.010618 8 H 0.007209 9 H -0.007309 10 C 0.417348 11 H -0.028224 12 C 0.003084 13 H 0.010289 14 H 0.009353 15 H -0.002223 16 O -0.327940 17 O -0.288244 18 H 0.254911 19 O -0.278524 20 O -0.145608 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.015873 5 C 0.402369 7 C -0.010718 10 C 0.389124 12 C 0.020503 16 O -0.327940 17 O -0.033333 19 O -0.278524 20 O -0.145608 Electronic spatial extent (au): = 1400.4815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0286 Y= -2.9083 Z= 1.3354 Tot= 3.7891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3522 YY= -53.6919 ZZ= -55.2639 XY= -2.5504 XZ= -1.9628 YZ= 0.4368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5829 YY= 1.0774 ZZ= -0.4945 XY= -2.5504 XZ= -1.9628 YZ= 0.4368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.8804 YYY= 17.5755 ZZZ= -1.5548 XYY= -9.6664 XXY= -1.8271 XXZ= 5.0985 XZZ= 1.5760 YZZ= 2.4797 YYZ= 0.2659 XYZ= -2.4075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.2354 YYYY= -517.0861 ZZZZ= -132.3602 XXXY= 8.3342 XXXZ= 0.3845 YYYX= -35.3097 YYYZ= -2.0900 ZZZX= 2.2712 ZZZY= 2.4326 XXYY= -269.6536 XXZZ= -209.7600 YYZZ= -110.7027 XXYZ= 7.1983 YYXZ= -0.3093 ZZXY= -0.3857 N-N= 5.056651716683D+02 E-N=-2.178359448339D+03 KE= 4.950176485526D+02 Exact polarizability: 90.530 -5.442 89.281 -3.015 3.101 70.111 Approx polarizability: 85.631 -7.220 93.379 -3.943 4.652 83.882 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07591 0.02709 0.02532 2 C(13) 0.00110 1.23190 0.43957 0.41092 3 H(1) -0.00002 -0.07364 -0.02628 -0.02456 4 H(1) 0.00006 0.25974 0.09268 0.08664 5 C(13) -0.00030 -0.34139 -0.12182 -0.11388 6 H(1) 0.00043 1.92887 0.68827 0.64340 7 C(13) 0.01134 12.74339 4.54716 4.25074 8 H(1) -0.00022 -0.99880 -0.35640 -0.33316 9 H(1) 0.00066 2.95471 1.05432 0.98559 10 C(13) -0.01054 -11.84752 -4.22749 -3.95191 11 H(1) 0.00145 6.47352 2.30991 2.15933 12 C(13) 0.00319 3.59147 1.28152 1.19798 13 H(1) -0.00014 -0.63573 -0.22684 -0.21206 14 H(1) 0.00008 0.35160 0.12546 0.11728 15 H(1) -0.00010 -0.43558 -0.15543 -0.14529 16 O(17) -0.00160 0.97167 0.34671 0.32411 17 O(17) -0.00087 0.52860 0.18862 0.17632 18 H(1) -0.00020 -0.87217 -0.31121 -0.29092 19 O(17) 0.04294 -26.03220 -9.28893 -8.68341 20 O(17) 0.04137 -25.07918 -8.94888 -8.36551 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000022 0.001073 -0.001050 2 Atom 0.001777 0.000564 -0.002340 3 Atom 0.000329 0.000727 -0.001056 4 Atom 0.001293 -0.000011 -0.001282 5 Atom 0.001338 0.003290 -0.004628 6 Atom 0.001903 0.002333 -0.004236 7 Atom 0.002166 0.012495 -0.014662 8 Atom -0.003968 0.004547 -0.000579 9 Atom -0.002677 0.005797 -0.003119 10 Atom -0.004831 0.016579 -0.011748 11 Atom -0.008814 0.010977 -0.002163 12 Atom 0.000087 0.006227 -0.006314 13 Atom -0.000697 0.002157 -0.001461 14 Atom -0.000878 0.003323 -0.002446 15 Atom 0.005465 -0.000402 -0.005063 16 Atom 0.003949 -0.002325 -0.001624 17 Atom 0.012681 -0.005069 -0.007612 18 Atom 0.013247 -0.006286 -0.006961 19 Atom 1.084512 -0.689689 -0.394823 20 Atom 1.922828 -1.222633 -0.700195 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001645 -0.000465 -0.000638 2 Atom 0.003223 -0.000013 -0.000051 3 Atom 0.001674 0.000393 0.000548 4 Atom 0.001583 -0.000190 -0.000038 5 Atom 0.007556 0.000705 0.001074 6 Atom 0.008251 -0.004467 -0.003637 7 Atom 0.019416 0.002904 0.004388 8 Atom 0.003260 0.001901 0.005317 9 Atom 0.000977 0.000283 -0.001019 10 Atom -0.001878 -0.001407 -0.004523 11 Atom -0.005311 0.002160 -0.012820 12 Atom -0.010439 -0.002936 0.003820 13 Atom -0.004834 -0.003002 0.004227 14 Atom -0.003102 -0.000007 -0.000210 15 Atom -0.006544 0.000206 0.000037 16 Atom 0.004292 0.005104 0.003157 17 Atom 0.007469 0.004467 0.001653 18 Atom -0.001748 0.003421 0.000214 19 Atom 0.509818 0.986096 0.225539 20 Atom 0.931968 1.618907 0.418342 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.656 -0.234 -0.219 0.2650 0.0770 0.9612 1 H(1) Bbb -0.0012 -0.645 -0.230 -0.215 0.7773 -0.6069 -0.1657 Bcc 0.0024 1.301 0.464 0.434 0.5706 0.7910 -0.2207 Baa -0.0023 -0.315 -0.112 -0.105 -0.0792 0.1052 0.9913 2 C(13) Bbb -0.0021 -0.282 -0.101 -0.094 -0.6335 0.7625 -0.1315 Bcc 0.0044 0.597 0.213 0.199 0.7697 0.6384 -0.0063 Baa -0.0012 -0.664 -0.237 -0.221 0.3692 -0.5268 0.7656 3 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 0.6655 -0.4252 -0.6134 Bcc 0.0023 1.252 0.447 0.418 0.6487 0.7360 0.1936 Baa -0.0013 -0.701 -0.250 -0.234 0.2012 -0.2168 0.9553 4 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 -0.5193 0.8033 0.2917 Bcc 0.0024 1.260 0.450 0.420 0.8306 0.5548 -0.0491 Baa -0.0054 -0.719 -0.256 -0.240 0.7062 -0.6515 0.2772 5 C(13) Bbb -0.0047 -0.629 -0.224 -0.210 -0.2639 0.1211 0.9569 Bcc 0.0100 1.348 0.481 0.450 0.6570 0.7489 0.0864 Baa -0.0068 -3.629 -1.295 -1.210 0.6520 -0.3142 0.6900 6 H(1) Bbb -0.0055 -2.960 -1.056 -0.987 -0.3588 0.6738 0.6459 Bcc 0.0123 6.589 2.351 2.198 0.6679 0.6688 -0.3266 Baa -0.0154 -2.061 -0.735 -0.687 0.0381 -0.1814 0.9827 7 C(13) Bbb -0.0127 -1.705 -0.608 -0.569 0.7960 -0.5889 -0.1396 Bcc 0.0281 3.766 1.344 1.256 0.6041 0.7876 0.1219 Baa -0.0051 -2.710 -0.967 -0.904 0.9552 -0.2898 -0.0610 8 H(1) Bbb -0.0039 -2.084 -0.744 -0.695 -0.0976 -0.5026 0.8590 Bcc 0.0090 4.794 1.711 1.599 0.2796 0.8145 0.5084 Baa -0.0035 -1.845 -0.658 -0.615 -0.4945 0.1466 0.8567 9 H(1) Bbb -0.0026 -1.364 -0.487 -0.455 0.8625 -0.0393 0.5045 Bcc 0.0060 3.208 1.145 1.070 0.1076 0.9884 -0.1070 Baa -0.0128 -1.719 -0.613 -0.573 0.2082 0.1618 0.9646 10 C(13) Bbb -0.0046 -0.617 -0.220 -0.206 0.9753 0.0401 -0.2172 Bcc 0.0174 2.336 0.833 0.779 -0.0738 0.9860 -0.1494 Baa -0.0109 -5.801 -2.070 -1.935 0.6809 0.4866 0.5473 11 H(1) Bbb -0.0091 -4.831 -1.724 -1.611 0.7064 -0.2391 -0.6662 Bcc 0.0199 10.632 3.794 3.547 -0.1933 0.8403 -0.5065 Baa -0.0077 -1.038 -0.370 -0.346 0.8109 0.5591 0.1726 12 C(13) Bbb -0.0074 -0.991 -0.354 -0.331 -0.0122 -0.2788 0.9603 Bcc 0.0151 2.029 0.724 0.677 -0.5850 0.7808 0.2193 Baa -0.0044 -2.332 -0.832 -0.778 0.5742 0.7001 -0.4246 13 H(1) Bbb -0.0041 -2.190 -0.781 -0.730 0.6265 -0.0418 0.7783 Bcc 0.0085 4.522 1.614 1.508 -0.5271 0.7129 0.4625 Baa -0.0026 -1.386 -0.495 -0.462 0.7148 0.3949 0.5772 14 H(1) Bbb -0.0024 -1.268 -0.452 -0.423 -0.5195 -0.2528 0.8162 Bcc 0.0050 2.654 0.947 0.885 -0.4682 0.8833 -0.0245 Baa -0.0051 -2.726 -0.973 -0.909 -0.1676 -0.2406 0.9560 15 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 0.5171 0.8042 0.2930 Bcc 0.0097 5.178 1.848 1.727 0.8394 -0.5434 0.0104 Baa -0.0052 0.374 0.133 0.125 -0.0950 -0.6718 0.7346 16 O(17) Bbb -0.0042 0.305 0.109 0.102 0.6245 -0.6149 -0.4816 Bcc 0.0094 -0.679 -0.242 -0.226 0.7752 0.4131 0.4780 Baa -0.0086 0.619 0.221 0.207 -0.1734 -0.0934 0.9804 17 O(17) Bbb -0.0078 0.564 0.201 0.188 -0.3479 0.9371 0.0278 Bcc 0.0164 -1.183 -0.422 -0.395 0.9214 0.3363 0.1949 Baa -0.0077 -4.116 -1.469 -1.373 -0.1794 -0.3569 0.9167 18 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 0.0192 0.9304 0.3660 Bcc 0.0140 7.444 2.656 2.483 0.9836 -0.0832 0.1601 Baa -0.8963 64.857 23.142 21.634 -0.4863 0.3066 0.8182 19 O(17) Bbb -0.8106 58.655 20.930 19.565 -0.0523 0.9245 -0.3775 Bcc 1.7069 -123.512 -44.072 -41.199 0.8722 0.2263 0.4335 Baa -1.4954 108.206 38.610 36.093 -0.4543 0.6924 0.5606 20 O(17) Bbb -1.4497 104.898 37.430 34.990 -0.1552 -0.6812 0.7155 Bcc 2.9451 -213.104 -76.041 -71.084 0.8772 0.2380 0.4169 --------------------------------------------------------------------------------- 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 --- -8.9340 -5.0020 -0.0002 0.0007 0.0009 4.5946 Low frequencies --- 53.9962 60.4001 122.6871 Diagonal vibrational polarizability: 46.6290753 19.6983705 24.7680465 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 -- 53.9383 60.3777 122.6837 Red. masses -- 4.6948 6.0048 4.4087 Frc consts -- 0.0080 0.0129 0.0391 IR Inten -- 0.8563 5.4323 3.4426 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.20 0.28 -0.07 -0.06 -0.01 0.24 0.11 0.20 2 6 0.00 0.09 0.19 -0.03 -0.07 -0.02 0.09 0.03 0.17 3 1 -0.03 -0.05 0.27 -0.02 -0.08 -0.01 -0.04 -0.05 0.23 4 1 0.01 0.13 0.14 -0.03 -0.04 -0.05 0.10 0.01 0.29 5 6 0.02 0.05 0.02 -0.01 -0.09 -0.01 0.04 0.06 -0.06 6 1 0.05 0.17 -0.05 -0.04 -0.07 -0.02 0.13 0.12 -0.11 7 6 0.00 -0.02 0.05 0.01 -0.10 0.06 0.02 0.09 -0.19 8 1 -0.02 -0.09 0.06 0.03 -0.20 0.07 0.02 0.32 -0.21 9 1 -0.02 0.00 0.11 0.05 -0.05 0.17 -0.01 -0.01 -0.40 10 6 0.03 -0.03 -0.02 -0.04 0.01 0.00 0.03 -0.04 -0.01 11 1 0.15 -0.12 -0.02 -0.02 0.05 0.00 -0.05 -0.15 0.00 12 6 -0.02 0.06 -0.23 -0.01 0.11 -0.02 0.05 -0.07 0.06 13 1 -0.14 0.20 -0.23 -0.04 0.10 -0.02 0.16 0.03 0.06 14 1 0.03 0.01 -0.38 0.08 0.13 -0.01 -0.04 -0.10 -0.01 15 1 0.01 0.02 -0.24 -0.05 0.19 -0.05 0.05 -0.14 0.20 16 8 0.03 -0.07 -0.11 0.02 -0.10 -0.04 -0.12 -0.01 -0.08 17 8 0.01 -0.01 -0.24 0.39 0.23 0.08 0.00 0.06 0.03 18 1 0.01 0.01 -0.28 0.68 0.05 0.00 0.08 0.02 -0.03 19 8 -0.07 0.02 0.11 -0.17 0.00 -0.03 0.16 0.01 0.11 20 8 0.01 -0.07 0.26 -0.21 -0.03 -0.03 -0.25 -0.13 -0.07 4 5 6 A A A Frequencies -- 128.3745 190.3691 212.7041 Red. masses -- 4.8603 3.2420 1.0684 Frc consts -- 0.0472 0.0692 0.0285 IR Inten -- 1.5696 0.5309 0.2893 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 -0.14 -0.06 0.06 -0.07 -0.02 0.00 -0.01 2 6 -0.03 0.06 -0.13 -0.08 0.19 0.05 -0.02 0.01 0.01 3 1 0.10 0.13 -0.17 -0.36 0.31 0.00 -0.05 0.02 0.00 4 1 -0.04 0.08 -0.24 0.05 0.35 0.29 -0.01 0.03 0.03 5 6 0.01 0.04 0.10 0.08 0.01 -0.02 0.00 -0.01 0.00 6 1 -0.08 -0.03 0.15 0.21 -0.03 -0.01 0.01 -0.01 0.00 7 6 0.03 0.00 0.19 0.03 -0.09 -0.10 0.00 -0.02 0.01 8 1 0.01 -0.16 0.21 0.01 -0.04 -0.10 0.00 -0.04 0.01 9 1 0.01 0.06 0.33 0.00 -0.10 -0.13 0.00 -0.01 0.03 10 6 0.09 0.00 0.04 -0.02 -0.05 -0.05 -0.01 -0.01 0.01 11 1 0.24 -0.01 0.04 -0.10 -0.04 -0.05 -0.03 -0.01 0.01 12 6 -0.01 -0.04 -0.17 0.10 0.09 0.09 0.00 0.03 0.01 13 1 -0.19 -0.01 -0.17 0.20 -0.01 0.09 0.19 0.58 0.00 14 1 -0.01 -0.06 -0.23 0.23 0.15 0.20 -0.23 -0.17 -0.49 15 1 0.07 -0.10 -0.28 -0.03 0.26 0.11 0.04 -0.29 0.45 16 8 0.16 0.10 0.11 0.14 0.08 0.04 0.01 -0.01 0.01 17 8 -0.05 -0.04 -0.04 -0.02 -0.09 0.02 0.01 -0.01 0.00 18 1 -0.18 0.00 0.11 -0.14 -0.05 0.15 0.00 -0.01 0.02 19 8 0.11 0.01 0.06 -0.14 -0.07 -0.07 0.00 -0.01 -0.01 20 8 -0.28 -0.10 -0.13 -0.06 -0.08 0.01 0.01 0.02 -0.03 7 8 9 A A A Frequencies -- 242.7673 284.4181 294.3653 Red. masses -- 1.1242 3.3506 3.4638 Frc consts -- 0.0390 0.1597 0.1768 IR Inten -- 0.3121 4.8859 4.4876 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 -0.36 -0.37 0.43 -0.15 -0.19 0.16 0.01 0.13 2 6 -0.01 -0.02 0.01 0.20 -0.05 -0.04 0.12 -0.10 0.06 3 1 -0.37 0.37 -0.20 0.24 0.11 -0.14 0.26 -0.20 0.11 4 1 0.07 -0.08 0.55 0.12 -0.30 0.12 0.04 -0.21 -0.05 5 6 -0.01 -0.02 0.02 0.02 0.12 0.02 0.04 -0.02 0.08 6 1 -0.01 -0.03 0.03 -0.04 0.14 0.01 0.09 -0.11 0.12 7 6 0.00 0.01 0.01 0.02 0.02 0.09 -0.04 0.04 -0.12 8 1 -0.01 0.03 0.00 0.03 -0.10 0.10 -0.13 0.31 -0.15 9 1 0.03 0.00 -0.01 -0.09 0.06 0.20 0.03 -0.05 -0.36 10 6 -0.01 0.01 0.01 0.05 -0.03 0.00 -0.10 0.02 -0.04 11 1 0.00 0.00 0.01 0.08 0.06 0.00 -0.15 0.01 -0.04 12 6 -0.03 -0.01 -0.01 0.06 -0.03 0.04 -0.14 -0.11 0.03 13 1 -0.06 -0.03 -0.01 0.15 0.07 0.04 -0.09 -0.14 0.03 14 1 -0.03 -0.01 0.00 -0.02 -0.08 -0.05 -0.33 -0.13 0.05 15 1 -0.01 -0.02 -0.05 0.07 -0.11 0.16 -0.06 -0.25 0.06 16 8 0.01 -0.03 0.01 -0.07 0.09 0.00 0.20 0.06 0.12 17 8 0.01 0.01 -0.04 -0.08 0.11 -0.01 0.04 0.02 -0.13 18 1 0.02 0.02 -0.09 -0.12 0.25 -0.35 -0.02 -0.04 0.21 19 8 0.03 0.02 0.02 -0.16 -0.10 -0.10 -0.10 0.04 -0.02 20 8 0.00 0.03 0.00 -0.01 -0.13 0.04 -0.04 0.05 0.02 10 11 12 A A A Frequencies -- 325.4419 344.4868 373.2697 Red. masses -- 3.0059 1.1826 3.5203 Frc consts -- 0.1876 0.0827 0.2890 IR Inten -- 2.6496 95.9825 0.9438 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.08 0.04 -0.10 0.03 0.01 -0.25 -0.06 -0.01 2 6 -0.07 -0.10 0.01 -0.02 0.02 -0.02 -0.11 -0.01 -0.01 3 1 0.06 -0.11 0.01 0.01 0.01 -0.01 -0.11 0.03 -0.03 4 1 -0.11 -0.13 -0.11 -0.01 0.07 -0.08 -0.07 0.09 -0.07 5 6 -0.08 -0.05 0.12 0.02 -0.01 0.02 -0.04 -0.05 0.07 6 1 -0.08 -0.12 0.16 0.03 -0.01 0.01 -0.05 -0.07 0.08 7 6 -0.06 0.00 -0.05 0.01 0.00 -0.03 0.01 0.04 0.02 8 1 -0.18 0.23 -0.08 -0.01 0.06 -0.03 -0.11 -0.17 0.04 9 1 -0.04 -0.09 -0.27 0.03 -0.01 -0.08 0.14 0.13 0.19 10 6 0.00 -0.07 -0.02 -0.01 0.01 -0.01 0.07 0.13 -0.20 11 1 -0.02 -0.12 -0.01 -0.02 0.01 -0.01 0.06 0.21 -0.21 12 6 0.11 0.16 0.00 -0.02 -0.03 0.00 0.10 -0.09 0.06 13 1 0.15 0.22 0.00 -0.02 -0.04 0.00 0.42 -0.18 0.07 14 1 0.37 0.19 -0.04 -0.07 -0.03 0.01 -0.22 -0.10 0.18 15 1 -0.07 0.38 0.05 0.01 -0.06 0.00 0.14 -0.26 0.29 16 8 0.00 0.00 0.14 0.03 -0.02 0.02 -0.04 -0.06 0.06 17 8 -0.04 0.12 -0.12 0.02 -0.04 0.06 0.00 0.03 -0.05 18 1 -0.05 0.19 -0.30 -0.10 0.35 -0.90 0.06 -0.06 0.10 19 8 0.08 -0.07 0.01 -0.01 0.02 0.00 0.04 0.17 -0.12 20 8 0.04 -0.05 -0.04 -0.02 0.02 0.01 -0.03 -0.12 0.12 13 14 15 A A A Frequencies -- 429.5034 505.9635 526.9011 Red. masses -- 2.1762 3.6853 3.5046 Frc consts -- 0.2365 0.5559 0.5733 IR Inten -- 9.2949 5.3194 7.9163 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.05 -0.10 -0.06 0.05 0.18 0.09 0.06 0.13 2 6 -0.03 0.08 -0.05 -0.12 -0.11 0.05 -0.12 -0.10 0.05 3 1 0.04 0.21 -0.13 -0.36 -0.31 0.19 -0.29 -0.27 0.17 4 1 0.01 0.20 -0.17 -0.04 0.03 0.16 -0.10 -0.12 0.21 5 6 0.04 0.00 0.10 -0.02 -0.13 -0.13 -0.11 -0.02 -0.10 6 1 0.01 0.04 0.08 0.00 -0.25 -0.06 -0.26 -0.03 -0.08 7 6 0.07 0.11 0.00 0.13 -0.07 -0.02 0.02 0.17 0.05 8 1 0.04 0.58 -0.06 0.32 -0.08 -0.02 0.17 0.42 0.03 9 1 0.07 -0.07 -0.44 0.10 -0.07 0.00 0.06 0.08 -0.18 10 6 0.09 0.01 0.10 0.14 -0.01 0.07 0.03 0.13 0.12 11 1 0.15 0.05 0.10 0.20 -0.03 0.07 0.08 0.29 0.10 12 6 0.03 -0.05 -0.02 0.14 -0.11 -0.04 -0.07 0.06 0.01 13 1 -0.08 -0.01 -0.02 0.05 -0.15 -0.04 -0.24 0.14 0.01 14 1 -0.02 -0.07 -0.07 0.02 -0.13 -0.03 -0.06 0.04 -0.08 15 1 0.12 -0.13 -0.09 0.26 -0.23 -0.12 0.01 0.02 -0.09 16 8 -0.08 -0.11 0.02 0.00 0.11 0.04 0.10 0.08 -0.06 17 8 0.01 0.00 -0.03 -0.09 0.12 -0.03 0.04 -0.06 0.04 18 1 0.11 -0.13 0.15 -0.12 0.15 -0.07 -0.04 0.03 -0.05 19 8 -0.10 -0.05 -0.02 -0.11 0.01 0.04 0.03 -0.05 -0.11 20 8 0.00 0.01 -0.01 -0.04 0.14 -0.01 0.04 -0.19 0.01 16 17 18 A A A Frequencies -- 586.1494 813.5525 866.9260 Red. masses -- 3.2882 2.9203 2.3405 Frc consts -- 0.6656 1.1388 1.0364 IR Inten -- 1.3033 4.6620 1.6182 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.02 0.03 -0.05 0.03 0.04 0.20 0.24 0.07 2 6 0.05 0.04 -0.01 0.00 -0.02 -0.01 0.05 0.06 -0.05 3 1 -0.07 0.04 0.00 -0.15 -0.07 0.03 -0.12 -0.12 0.06 4 1 0.16 0.31 -0.07 0.07 0.13 0.03 0.10 0.10 0.09 5 6 0.15 -0.12 -0.03 0.00 0.01 -0.04 -0.05 0.02 -0.10 6 1 0.29 -0.21 0.01 0.00 -0.11 0.03 0.01 -0.20 0.02 7 6 0.16 -0.08 -0.05 0.02 0.22 -0.06 -0.07 0.09 -0.06 8 1 0.31 -0.23 -0.03 0.06 -0.33 0.00 0.10 -0.23 -0.02 9 1 0.23 0.01 0.14 0.06 0.45 0.45 -0.27 0.20 0.25 10 6 -0.05 0.09 0.06 -0.01 0.10 -0.09 -0.01 -0.07 0.10 11 1 -0.17 0.16 0.05 0.04 -0.24 -0.06 -0.20 0.09 0.08 12 6 -0.19 0.07 0.04 0.00 0.03 -0.04 0.07 -0.07 0.03 13 1 -0.39 0.11 0.04 0.25 -0.15 -0.03 -0.26 0.18 0.02 14 1 -0.21 0.05 -0.03 -0.23 0.08 0.19 0.40 -0.12 -0.26 15 1 -0.09 0.02 -0.10 -0.01 -0.05 0.12 0.04 0.08 -0.18 16 8 -0.08 -0.02 0.08 -0.01 -0.04 0.08 -0.03 -0.06 0.15 17 8 -0.09 0.12 -0.05 0.03 -0.02 -0.02 0.05 -0.04 -0.04 18 1 -0.02 0.06 -0.01 0.03 -0.03 -0.02 0.06 -0.04 -0.04 19 8 0.06 -0.02 -0.04 -0.05 -0.20 0.13 -0.01 0.08 -0.07 20 8 0.03 -0.11 0.00 0.02 0.02 -0.05 -0.01 -0.01 0.02 19 20 21 A A A Frequencies -- 892.2424 922.9472 970.0102 Red. masses -- 1.6111 2.0158 1.8726 Frc consts -- 0.7557 1.0117 1.0381 IR Inten -- 1.3918 6.0399 2.8713 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.21 0.12 -0.45 -0.35 -0.03 0.25 0.09 -0.05 2 6 0.09 0.03 -0.06 -0.04 -0.12 0.06 -0.09 0.04 -0.01 3 1 -0.30 -0.16 0.08 -0.06 0.11 -0.07 0.16 -0.04 0.02 4 1 0.29 0.38 0.12 0.04 0.13 -0.12 -0.28 -0.38 0.02 5 6 0.02 -0.09 -0.04 0.10 0.00 0.05 -0.04 0.09 -0.04 6 1 -0.22 -0.17 0.02 0.11 0.11 -0.01 0.08 0.06 -0.02 7 6 -0.02 0.04 0.13 0.05 0.14 -0.01 0.14 0.00 0.00 8 1 -0.06 0.29 0.10 0.07 -0.11 0.02 0.40 0.04 0.00 9 1 0.01 -0.07 -0.15 0.06 0.23 0.20 0.11 -0.01 -0.02 10 6 -0.03 -0.06 -0.04 -0.04 -0.11 0.00 0.03 -0.10 -0.02 11 1 0.21 -0.05 -0.05 -0.11 -0.09 -0.01 0.28 -0.12 -0.02 12 6 -0.04 -0.02 -0.03 -0.03 -0.08 0.01 -0.11 -0.01 -0.02 13 1 0.30 -0.02 -0.03 -0.02 0.17 0.01 0.23 0.01 -0.01 14 1 0.08 0.04 0.10 0.41 -0.07 -0.14 0.03 0.06 0.13 15 1 -0.27 0.15 0.24 -0.29 0.25 0.07 -0.37 0.18 0.27 16 8 0.00 -0.01 0.00 0.02 0.04 -0.08 -0.03 -0.02 0.08 17 8 -0.02 0.02 0.00 -0.02 0.01 0.02 0.03 -0.03 -0.02 18 1 0.00 0.01 -0.01 -0.03 0.02 0.02 0.02 -0.02 -0.01 19 8 0.01 0.02 0.00 -0.01 0.04 -0.03 0.00 0.03 -0.02 20 8 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 1019.0674 1041.2722 1076.7316 Red. masses -- 2.6268 2.9332 1.8999 Frc consts -- 1.6072 1.8738 1.2978 IR Inten -- 0.9840 5.3277 3.4991 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 -0.23 0.02 0.13 0.13 0.03 -0.08 -0.19 -0.10 2 6 0.02 -0.10 0.03 0.00 0.03 -0.03 0.02 0.04 0.08 3 1 -0.17 0.04 -0.04 -0.04 -0.09 0.05 0.33 0.28 -0.09 4 1 0.15 0.23 -0.07 -0.01 -0.03 0.08 -0.08 -0.07 -0.17 5 6 0.07 0.05 -0.04 -0.01 -0.03 0.08 -0.01 -0.08 -0.09 6 1 0.14 0.00 -0.02 -0.25 -0.02 0.09 0.35 -0.09 -0.12 7 6 -0.07 -0.03 0.00 0.11 -0.04 0.04 -0.09 -0.02 0.02 8 1 0.00 0.00 0.00 -0.11 0.07 0.03 0.29 0.10 0.01 9 1 -0.48 -0.09 -0.02 0.59 -0.03 -0.08 -0.05 -0.03 -0.04 10 6 0.09 -0.06 0.04 -0.10 0.06 -0.07 -0.10 0.13 0.07 11 1 0.30 -0.05 0.04 -0.38 0.07 -0.07 0.14 0.28 0.06 12 6 -0.04 0.09 0.00 0.04 -0.08 0.02 0.04 -0.08 -0.08 13 1 0.03 -0.13 0.00 -0.10 0.13 0.01 0.40 -0.02 -0.08 14 1 -0.36 0.10 0.18 0.30 -0.11 -0.20 0.26 -0.01 0.03 15 1 0.06 -0.11 0.08 0.00 0.08 -0.12 -0.15 0.09 0.13 16 8 -0.13 0.13 0.07 -0.16 0.17 0.01 -0.01 0.03 0.02 17 8 0.13 -0.10 -0.07 0.13 -0.11 -0.07 0.02 -0.01 -0.01 18 1 -0.08 0.03 -0.02 -0.12 0.05 0.00 -0.03 0.02 -0.01 19 8 0.01 0.04 -0.03 0.00 -0.04 0.03 0.01 -0.02 0.01 20 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1138.6797 1149.8997 1167.8762 Red. masses -- 2.9030 1.8820 2.2780 Frc consts -- 2.2177 1.4662 1.8306 IR Inten -- 31.6092 16.6742 21.1845 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.03 0.06 0.28 0.20 0.00 -0.16 -0.10 0.01 2 6 -0.05 -0.12 -0.05 -0.10 0.00 -0.08 0.04 -0.03 0.03 3 1 -0.39 -0.25 0.05 -0.09 -0.34 0.12 -0.05 0.10 -0.05 4 1 0.03 0.02 0.06 -0.18 -0.28 0.17 0.09 0.14 -0.08 5 6 0.12 0.24 -0.08 0.19 -0.02 0.06 -0.06 0.06 -0.07 6 1 0.10 0.30 -0.11 0.49 -0.19 0.13 -0.12 0.15 -0.11 7 6 0.05 -0.06 0.09 -0.09 0.02 0.00 -0.02 -0.08 -0.02 8 1 0.16 0.30 0.05 -0.30 -0.02 0.01 -0.19 -0.01 -0.03 9 1 -0.20 -0.18 -0.15 -0.19 0.02 0.04 -0.07 -0.12 -0.11 10 6 -0.16 0.06 -0.04 0.05 0.06 0.01 0.16 0.12 -0.11 11 1 -0.35 0.25 -0.06 0.20 0.09 0.01 0.35 0.18 -0.13 12 6 0.07 -0.02 -0.04 -0.02 -0.03 0.01 -0.08 -0.08 0.10 13 1 0.12 -0.07 -0.04 0.00 0.10 0.01 -0.27 0.35 0.09 14 1 0.06 -0.03 -0.06 0.14 -0.02 -0.02 0.33 -0.10 -0.16 15 1 0.10 -0.05 -0.07 -0.13 0.11 0.03 -0.28 0.29 -0.05 16 8 0.01 -0.08 0.08 -0.03 0.01 -0.04 0.02 -0.02 0.04 17 8 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 19 8 0.02 -0.02 0.02 0.00 -0.02 0.00 0.00 -0.07 0.03 20 8 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.04 0.02 28 29 30 A A A Frequencies -- 1197.4629 1273.0950 1293.4600 Red. masses -- 2.4820 1.6214 5.0109 Frc consts -- 2.0969 1.5483 4.9393 IR Inten -- 2.1894 8.1527 4.8223 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.12 0.13 0.00 0.08 0.06 0.03 -0.05 -0.05 2 6 0.04 -0.05 -0.06 0.02 0.00 -0.02 -0.02 0.01 0.02 3 1 -0.29 -0.15 0.03 -0.01 -0.01 0.00 0.04 0.01 0.01 4 1 0.19 0.20 0.12 0.05 0.04 0.07 -0.05 -0.04 -0.05 5 6 -0.06 0.10 0.15 -0.05 0.00 0.10 0.04 -0.02 -0.06 6 1 -0.31 0.11 0.17 0.08 -0.26 0.24 -0.19 0.20 -0.16 7 6 0.01 -0.09 -0.17 0.00 0.01 -0.01 0.02 0.01 -0.01 8 1 0.08 -0.28 -0.14 0.71 0.07 -0.01 -0.54 -0.07 0.00 9 1 0.04 0.01 0.09 -0.38 -0.02 0.03 0.24 0.06 0.03 10 6 0.01 0.09 0.16 -0.04 -0.02 -0.08 0.02 -0.01 0.11 11 1 0.10 0.15 0.16 0.17 0.23 -0.11 -0.30 -0.19 0.13 12 6 -0.03 -0.05 -0.10 0.02 0.01 0.04 -0.01 0.03 -0.07 13 1 0.41 -0.02 -0.09 -0.11 0.01 0.03 0.13 -0.08 -0.06 14 1 0.17 0.06 0.15 -0.07 -0.04 -0.09 -0.10 0.09 0.17 15 1 -0.22 0.06 0.21 0.07 0.01 -0.11 -0.05 -0.05 0.16 16 8 0.01 0.00 -0.04 0.00 0.01 -0.06 0.00 -0.01 0.04 17 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 18 1 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.02 19 8 0.00 0.01 -0.01 0.05 -0.08 -0.04 0.17 -0.21 -0.25 20 8 0.01 -0.02 -0.01 -0.05 0.06 0.06 -0.16 0.20 0.22 31 32 33 A A A Frequencies -- 1311.6962 1361.5020 1374.9613 Red. masses -- 1.2205 1.2892 1.2506 Frc consts -- 1.2373 1.4080 1.3930 IR Inten -- 0.1517 11.5234 4.9447 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.05 0.05 0.00 0.05 0.05 0.12 0.01 -0.05 2 6 0.02 -0.03 -0.03 0.01 -0.02 -0.01 -0.03 0.01 -0.01 3 1 -0.12 -0.05 -0.01 -0.05 0.03 -0.03 0.09 -0.07 0.03 4 1 0.08 0.08 0.02 0.05 0.07 0.00 0.00 0.03 0.04 5 6 -0.04 0.05 0.00 -0.06 0.02 0.00 0.06 -0.07 0.02 6 1 0.42 0.11 -0.08 0.38 -0.05 0.00 -0.31 0.52 -0.28 7 6 -0.09 -0.01 0.00 -0.03 0.02 0.01 -0.01 0.02 -0.04 8 1 0.12 0.02 0.00 -0.05 -0.05 0.02 0.00 -0.12 -0.03 9 1 0.65 0.08 0.00 0.30 0.03 -0.05 0.02 0.05 0.02 10 6 -0.05 -0.01 0.01 0.09 -0.09 -0.01 -0.05 -0.06 0.00 11 1 0.45 -0.25 0.03 -0.37 0.70 -0.07 0.39 0.51 -0.06 12 6 0.01 0.02 0.04 -0.01 0.01 -0.04 0.01 0.02 0.01 13 1 -0.07 -0.02 0.03 -0.05 -0.03 -0.03 -0.03 -0.08 0.01 14 1 0.02 -0.03 -0.08 -0.13 0.05 0.12 -0.03 -0.02 -0.08 15 1 0.12 -0.06 -0.08 -0.10 0.02 0.16 0.06 -0.04 -0.02 16 8 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.00 0.00 0.05 -0.03 -0.02 -0.16 0.11 0.07 19 8 0.01 0.00 -0.03 0.00 -0.02 0.03 0.00 -0.01 0.02 20 8 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1388.0915 1415.5181 1420.7700 Red. masses -- 1.2012 1.2593 1.4912 Frc consts -- 1.3636 1.4867 1.7735 IR Inten -- 5.4196 13.3099 46.7460 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.17 0.08 0.44 0.24 0.15 -0.06 0.08 0.08 2 6 -0.03 -0.04 -0.04 -0.09 -0.10 0.02 0.03 -0.01 -0.01 3 1 0.11 0.02 -0.07 0.34 0.31 -0.24 -0.12 0.08 -0.05 4 1 0.12 0.20 0.10 0.17 0.46 -0.05 0.01 -0.04 -0.02 5 6 -0.03 -0.06 0.04 0.01 0.03 -0.01 -0.11 0.00 0.00 6 1 0.26 0.47 -0.27 0.01 -0.12 0.07 0.42 -0.10 0.00 7 6 -0.02 0.00 0.02 0.03 0.00 0.00 0.15 0.02 0.00 8 1 0.25 0.05 0.02 -0.15 -0.02 0.00 -0.52 -0.05 0.00 9 1 -0.17 -0.03 -0.01 -0.04 -0.01 -0.01 -0.28 -0.03 0.00 10 6 0.06 0.04 -0.01 -0.02 0.00 0.01 -0.08 0.00 0.02 11 1 -0.35 -0.31 0.02 0.10 0.04 0.00 0.25 0.09 0.01 12 6 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 13 1 -0.01 0.09 -0.01 0.09 -0.07 0.01 0.01 -0.08 0.01 14 1 -0.03 0.01 0.08 0.11 -0.01 -0.08 0.02 -0.03 -0.08 15 1 -0.07 0.06 0.01 0.07 -0.08 -0.04 0.03 -0.01 0.00 16 8 0.00 -0.01 0.01 0.00 0.02 0.00 0.00 -0.03 -0.02 17 8 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 0.01 0.00 18 1 -0.29 0.19 0.12 0.24 -0.16 -0.10 -0.43 0.29 0.17 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1424.9277 1430.8780 1467.0360 Red. masses -- 1.3217 1.2780 1.0838 Frc consts -- 1.5811 1.5416 1.3743 IR Inten -- 3.6864 59.0140 5.7741 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.04 0.03 -0.17 0.02 0.03 0.00 -0.04 -0.03 2 6 -0.01 -0.01 0.00 0.04 0.02 -0.03 0.00 0.00 0.00 3 1 0.04 0.04 -0.03 -0.09 -0.09 0.04 0.07 -0.04 0.02 4 1 0.02 0.05 0.01 0.00 -0.13 0.13 0.03 0.05 0.04 5 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 0.00 -0.01 6 1 0.01 0.03 -0.01 0.27 0.35 -0.22 0.00 0.00 -0.01 7 6 0.03 0.00 -0.01 0.06 0.01 0.00 0.00 -0.07 -0.04 8 1 -0.08 -0.03 -0.01 -0.12 0.00 0.00 -0.09 0.68 -0.11 9 1 -0.04 -0.01 0.00 -0.23 -0.01 0.02 0.01 0.23 0.64 10 6 -0.06 0.01 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 11 1 0.18 -0.05 0.02 0.02 -0.01 0.00 -0.02 0.05 -0.01 12 6 0.13 -0.06 -0.04 -0.02 0.01 0.01 0.01 0.01 0.00 13 1 -0.47 0.28 -0.04 0.10 -0.07 0.01 -0.02 -0.10 0.00 14 1 -0.50 -0.02 0.29 0.09 -0.01 -0.09 -0.05 -0.03 -0.09 15 1 -0.27 0.36 0.19 0.05 -0.05 -0.05 -0.06 0.06 0.05 16 8 0.00 0.01 0.00 0.00 0.06 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 18 1 0.17 -0.12 -0.07 0.58 -0.39 -0.24 -0.02 0.01 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.8344 1493.9997 1505.3209 Red. masses -- 1.0622 1.0465 1.0479 Frc consts -- 1.3947 1.3762 1.3991 IR Inten -- 2.4998 8.5904 9.9655 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.35 0.37 -0.13 0.24 0.26 -0.21 0.00 0.04 2 6 0.02 -0.03 -0.01 0.02 -0.02 -0.01 -0.01 0.00 -0.02 3 1 -0.18 0.40 -0.24 -0.08 0.27 -0.16 0.27 -0.05 0.00 4 1 -0.12 -0.32 0.03 -0.07 -0.22 0.07 0.07 0.00 0.34 5 6 0.04 -0.02 -0.01 0.02 -0.02 -0.01 0.00 0.01 -0.01 6 1 -0.11 0.02 -0.02 -0.07 0.02 -0.02 -0.03 -0.04 0.02 7 6 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 8 1 0.04 -0.01 0.00 0.00 0.12 -0.02 0.02 -0.06 0.01 9 1 0.04 0.01 -0.01 -0.01 0.05 0.12 -0.02 -0.03 -0.07 10 6 0.02 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.03 -0.01 11 1 -0.05 -0.01 0.02 0.06 0.04 -0.03 0.01 -0.06 0.00 12 6 0.02 0.01 0.02 -0.02 -0.01 -0.03 0.02 0.03 -0.03 13 1 0.08 -0.28 0.01 -0.13 0.39 -0.02 -0.42 -0.37 -0.02 14 1 -0.19 -0.13 -0.32 0.27 0.19 0.46 0.27 0.02 -0.13 15 1 -0.14 0.24 -0.02 0.20 -0.35 0.05 -0.08 -0.18 0.54 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 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 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 -- 1507.3455 3049.5304 3050.3564 Red. masses -- 1.0504 1.0757 1.0424 Frc consts -- 1.4061 5.8939 5.7144 IR Inten -- 3.3235 9.8442 12.1357 Atom AN X Y Z X Y Z X Y Z 1 1 -0.37 0.01 0.08 -0.06 0.16 -0.19 -0.12 0.36 -0.42 2 6 -0.02 0.00 -0.04 -0.01 -0.01 0.01 -0.02 -0.04 0.00 3 1 0.47 -0.07 -0.01 0.01 0.06 0.10 0.03 0.31 0.55 4 1 0.11 0.00 0.59 0.15 -0.08 -0.03 0.37 -0.18 -0.08 5 6 0.00 0.02 -0.03 0.00 -0.03 -0.06 0.00 0.01 0.02 6 1 -0.03 -0.09 0.03 0.07 0.40 0.75 -0.03 -0.16 -0.29 7 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 8 1 -0.07 -0.03 0.01 0.00 -0.03 -0.34 0.00 0.00 0.01 9 1 0.06 0.00 -0.03 0.02 -0.19 0.08 0.00 -0.04 0.02 10 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.25 0.19 0.01 0.00 0.00 0.03 0.00 0.00 -0.01 14 1 -0.17 -0.02 0.04 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 0.03 0.12 -0.31 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.03 0.01 0.00 0.01 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 -- 3058.1808 3061.5617 3090.1835 Red. masses -- 1.0580 1.0409 1.0883 Frc consts -- 5.8301 5.7483 6.1232 IR Inten -- 12.2885 18.9099 2.1850 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 -0.08 -0.01 0.03 -0.03 0.00 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.02 4 1 0.08 -0.04 -0.01 0.03 -0.02 -0.01 0.02 -0.01 0.00 5 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.03 0.16 0.29 0.01 0.06 0.10 0.00 0.00 0.00 7 6 0.01 -0.05 -0.03 0.00 -0.02 -0.02 0.00 -0.03 0.03 8 1 -0.01 0.05 0.61 0.00 0.03 0.32 0.01 -0.02 -0.21 9 1 -0.06 0.49 -0.22 -0.03 0.22 -0.10 -0.05 0.35 -0.15 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.07 11 1 0.00 0.00 -0.07 0.00 -0.01 -0.06 0.01 0.08 0.88 12 6 -0.02 0.01 0.01 0.04 -0.02 -0.02 0.01 0.00 0.01 13 1 0.00 0.00 -0.27 0.00 0.00 0.57 0.00 0.00 -0.09 14 1 0.03 -0.25 0.09 -0.06 0.47 -0.17 0.00 0.07 -0.02 15 1 0.17 0.13 0.08 -0.36 -0.27 -0.16 -0.07 -0.05 -0.03 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 -- 3108.3783 3125.5080 3140.2584 Red. masses -- 1.1005 1.1024 1.1017 Frc consts -- 6.2650 6.3447 6.4007 IR Inten -- 8.5282 27.5793 18.2079 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.06 0.07 0.15 -0.47 0.52 0.00 0.01 -0.01 2 6 0.00 0.00 -0.01 -0.02 0.01 -0.09 0.00 0.00 0.00 3 1 0.00 0.05 0.08 0.03 0.34 0.57 0.00 -0.01 -0.02 4 1 0.02 -0.01 -0.01 0.03 -0.02 -0.03 0.02 -0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.03 -0.05 0.01 0.06 0.11 0.00 -0.01 -0.01 7 6 0.01 -0.04 0.07 0.00 0.01 -0.01 0.00 -0.01 0.01 8 1 0.01 -0.07 -0.57 0.00 0.01 0.08 0.00 -0.01 -0.07 9 1 -0.07 0.61 -0.25 0.01 -0.09 0.04 -0.01 0.08 -0.03 10 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 11 1 -0.01 -0.04 -0.40 0.00 0.00 0.03 0.00 -0.02 -0.19 12 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.05 0.08 13 1 0.00 0.00 0.14 0.00 0.00 -0.03 0.00 -0.01 -0.68 14 1 0.01 -0.10 0.03 0.00 0.03 -0.01 -0.08 0.65 -0.21 15 1 0.03 0.03 0.01 -0.01 -0.01 0.00 -0.07 -0.06 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3145.4107 3147.7267 3794.2685 Red. masses -- 1.1017 1.1033 1.0684 Frc consts -- 6.4218 6.4406 9.0623 IR Inten -- 12.2347 15.2688 30.5202 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.17 0.21 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.07 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.17 -0.31 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.79 -0.37 -0.16 -0.03 0.02 0.01 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 -0.02 -0.04 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 9 1 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.05 -0.07 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.03 -0.01 -0.01 0.31 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.06 0.40 -0.15 0.00 0.00 0.00 15 1 0.03 0.02 0.01 0.64 0.46 0.27 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.05 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.57 -0.78 -0.25 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 777.275351559.799972133.42049 X 0.99989 -0.00683 -0.01309 Y 0.00680 0.99997 -0.00261 Z 0.01310 0.00252 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11143 0.05553 0.04060 Rotational constants (GHZ): 2.32188 1.15703 0.84594 Zero-point vibrational energy 435866.5 (Joules/Mol) 104.17458 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.61 86.87 176.51 184.70 273.90 (Kelvin) 306.03 349.29 409.21 423.53 468.24 495.64 537.05 617.96 727.97 758.09 843.34 1170.52 1247.31 1283.74 1327.91 1395.63 1466.21 1498.16 1549.17 1638.30 1654.45 1680.31 1722.88 1831.70 1861.00 1887.24 1958.90 1978.26 1997.15 2036.61 2044.17 2050.15 2058.71 2110.73 2147.85 2149.53 2165.82 2168.73 4387.59 4388.78 4400.03 4404.90 4446.08 4472.26 4496.90 4518.13 4525.54 4528.87 5459.10 Zero-point correction= 0.166013 (Hartree/Particle) Thermal correction to Energy= 0.176872 Thermal correction to Enthalpy= 0.177816 Thermal correction to Gibbs Free Energy= 0.128880 Sum of electronic and zero-point Energies= -497.698035 Sum of electronic and thermal Energies= -497.687176 Sum of electronic and thermal Enthalpies= -497.686232 Sum of electronic and thermal Free Energies= -497.735168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.989 38.293 102.995 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.338 Vibrational 109.211 32.331 31.666 Vibration 1 0.596 1.976 4.668 Vibration 2 0.597 1.973 4.445 Vibration 3 0.610 1.930 3.058 Vibration 4 0.611 1.925 2.970 Vibration 5 0.634 1.853 2.224 Vibration 6 0.644 1.822 2.020 Vibration 7 0.659 1.775 1.783 Vibration 8 0.683 1.703 1.507 Vibration 9 0.689 1.684 1.449 Vibration 10 0.710 1.625 1.283 Vibration 11 0.723 1.586 1.191 Vibration 12 0.745 1.527 1.066 Vibration 13 0.791 1.406 0.860 Vibration 14 0.861 1.237 0.643 Vibration 15 0.882 1.190 0.594 Vibration 16 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.524173D-59 -59.280525 -136.498453 Total V=0 0.120194D+18 17.079884 39.327886 Vib (Bot) 0.737845D-73 -73.132035 -168.392733 Vib (Bot) 1 0.383106D+01 0.583319 1.343142 Vib (Bot) 2 0.342003D+01 0.534030 1.229651 Vib (Bot) 3 0.166468D+01 0.221331 0.509633 Vib (Bot) 4 0.158870D+01 0.201041 0.462913 Vib (Bot) 5 0.105119D+01 0.021680 0.049920 Vib (Bot) 6 0.932750D+00 -0.030235 -0.069618 Vib (Bot) 7 0.806667D+00 -0.093306 -0.214844 Vib (Bot) 8 0.674398D+00 -0.171084 -0.393935 Vib (Bot) 9 0.648091D+00 -0.188364 -0.433724 Vib (Bot) 10 0.575732D+00 -0.239780 -0.552113 Vib (Bot) 11 0.537484D+00 -0.269635 -0.620856 Vib (Bot) 12 0.486650D+00 -0.312783 -0.720211 Vib (Bot) 13 0.405832D+00 -0.391654 -0.901816 Vib (Bot) 14 0.323109D+00 -0.490651 -1.129766 Vib (Bot) 15 0.304403D+00 -0.516551 -1.189403 Vib (Bot) 16 0.258369D+00 -0.587760 -1.353368 Vib (V=0) 0.169190D+04 3.228374 7.433607 Vib (V=0) 1 0.436355D+01 0.639840 1.473286 Vib (V=0) 2 0.395639D+01 0.597299 1.375332 Vib (V=0) 3 0.223815D+01 0.349889 0.805649 Vib (V=0) 4 0.216552D+01 0.335562 0.772660 Vib (V=0) 5 0.166404D+01 0.221164 0.509249 Vib (V=0) 6 0.155831D+01 0.192654 0.443603 Vib (V=0) 7 0.144906D+01 0.161086 0.370914 Vib (V=0) 8 0.133953D+01 0.126953 0.292320 Vib (V=0) 9 0.131855D+01 0.120096 0.276532 Vib (V=0) 10 0.126254D+01 0.101245 0.233126 Vib (V=0) 11 0.123409D+01 0.091347 0.210334 Vib (V=0) 12 0.119773D+01 0.078359 0.180429 Vib (V=0) 13 0.114397D+01 0.058415 0.134506 Vib (V=0) 14 0.109531D+01 0.039539 0.091041 Vib (V=0) 15 0.108537D+01 0.035579 0.081923 Vib (V=0) 16 0.106281D+01 0.026455 0.060916 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.575714D+06 5.760207 13.263366 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000193 0.000002091 0.000000144 2 6 -0.000000822 0.000000616 0.000000962 3 1 -0.000001168 0.000000506 -0.000003151 4 1 -0.000003201 -0.000000523 -0.000001565 5 6 -0.000002017 -0.000010444 -0.000008536 6 1 0.000001067 -0.000002734 0.000002585 7 6 0.000001215 -0.000000699 0.000000035 8 1 0.000001765 -0.000003943 -0.000000952 9 1 -0.000001550 0.000001298 -0.000001069 10 6 0.000009584 0.000026162 -0.000000508 11 1 -0.000003473 -0.000007062 -0.000002239 12 6 -0.000000889 -0.000000682 0.000002555 13 1 0.000002748 0.000000688 -0.000000444 14 1 0.000002702 0.000004079 0.000000798 15 1 0.000002687 -0.000000286 0.000000947 16 8 -0.000013472 -0.000009561 0.000011233 17 8 0.000006722 0.000019127 -0.000009908 18 1 0.000007891 -0.000002446 0.000002325 19 8 -0.000005519 -0.000006448 0.000001784 20 8 -0.000004078 -0.000009737 0.000005005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026162 RMS 0.000006252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023306 RMS 0.000004229 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 --- 0.00197 0.00278 0.00281 0.00473 0.00535 Eigenvalues --- 0.00720 0.01433 0.03498 0.03674 0.03868 Eigenvalues --- 0.03905 0.04389 0.04453 0.04502 0.04513 Eigenvalues --- 0.05539 0.05708 0.06687 0.07200 0.07632 Eigenvalues --- 0.10875 0.12413 0.12524 0.12994 0.13426 Eigenvalues --- 0.14220 0.14634 0.17136 0.17935 0.18260 Eigenvalues --- 0.19200 0.20101 0.23714 0.24767 0.27100 Eigenvalues --- 0.28352 0.30232 0.30845 0.32649 0.33334 Eigenvalues --- 0.33543 0.33963 0.33973 0.34127 0.34226 Eigenvalues --- 0.34432 0.34707 0.34861 0.34944 0.35249 Eigenvalues --- 0.39046 0.43435 0.51670 0.54726 Angle between quadratic step and forces= 74.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019262 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06126 0.00000 0.00000 -0.00001 -0.00001 2.06125 R2 2.06120 0.00000 0.00000 -0.00001 -0.00001 2.06119 R3 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R4 2.86762 -0.00001 0.00000 -0.00002 -0.00002 2.86761 R5 2.06625 0.00000 0.00000 -0.00001 -0.00001 2.06624 R6 2.88045 -0.00001 0.00000 -0.00003 -0.00003 2.88042 R7 2.69407 0.00001 0.00000 0.00002 0.00002 2.69409 R8 2.06490 0.00000 0.00000 0.00000 0.00000 2.06490 R9 2.06315 0.00000 0.00000 0.00000 0.00000 2.06315 R10 2.87772 0.00000 0.00000 0.00001 0.00001 2.87773 R11 2.06004 0.00000 0.00000 0.00001 0.00001 2.06005 R12 2.85935 -0.00001 0.00000 0.00000 0.00000 2.85936 R13 2.75780 -0.00001 0.00000 -0.00009 -0.00009 2.75771 R14 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R15 2.05860 0.00000 0.00000 -0.00001 -0.00001 2.05859 R16 2.05667 0.00000 0.00000 -0.00001 -0.00001 2.05667 R17 2.68398 0.00002 0.00000 0.00007 0.00007 2.68405 R18 1.82294 -0.00001 0.00000 -0.00002 -0.00002 1.82292 R19 2.45394 -0.00001 0.00000 -0.00001 -0.00001 2.45393 A1 1.89785 0.00000 0.00000 0.00000 0.00000 1.89786 A2 1.89278 0.00000 0.00000 0.00000 0.00000 1.89277 A3 1.93023 0.00000 0.00000 0.00000 0.00000 1.93023 A4 1.89594 0.00000 0.00000 0.00001 0.00001 1.89595 A5 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A6 1.91899 0.00000 0.00000 0.00000 0.00000 1.91899 A7 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 A8 1.97420 0.00000 0.00000 -0.00003 -0.00003 1.97418 A9 1.93559 0.00000 0.00000 -0.00001 -0.00001 1.93558 A10 1.91599 0.00000 0.00000 0.00002 0.00002 1.91601 A11 1.88502 0.00000 0.00000 0.00001 0.00001 1.88503 A12 1.82866 0.00000 0.00000 0.00000 0.00000 1.82865 A13 1.89862 0.00000 0.00000 0.00000 0.00000 1.89863 A14 1.89896 0.00000 0.00000 -0.00003 -0.00003 1.89892 A15 2.01445 0.00000 0.00000 0.00006 0.00006 2.01451 A16 1.86390 0.00000 0.00000 -0.00002 -0.00002 1.86388 A17 1.91958 0.00000 0.00000 0.00003 0.00003 1.91961 A18 1.86234 0.00000 0.00000 -0.00005 -0.00005 1.86229 A19 1.92396 0.00000 0.00000 -0.00002 -0.00002 1.92394 A20 1.96907 0.00000 0.00000 -0.00008 -0.00008 1.96899 A21 1.93388 0.00001 0.00000 0.00010 0.00010 1.93399 A22 1.94515 0.00000 0.00000 -0.00003 -0.00003 1.94512 A23 1.83704 0.00000 0.00000 0.00009 0.00009 1.83713 A24 1.84896 -0.00001 0.00000 -0.00004 -0.00004 1.84892 A25 1.92997 0.00000 0.00000 -0.00003 -0.00003 1.92994 A26 1.91424 0.00000 0.00000 -0.00001 -0.00001 1.91424 A27 1.93625 0.00000 0.00000 0.00000 0.00000 1.93624 A28 1.88962 0.00000 0.00000 0.00001 0.00001 1.88964 A29 1.89782 0.00000 0.00000 0.00001 0.00001 1.89784 A30 1.89495 0.00000 0.00000 0.00001 0.00001 1.89496 A31 1.89422 0.00001 0.00000 -0.00001 -0.00001 1.89421 A32 1.75868 0.00001 0.00000 0.00000 0.00000 1.75868 A33 1.96602 -0.00001 0.00000 -0.00003 -0.00003 1.96599 D1 -0.98586 0.00000 0.00000 0.00002 0.00002 -0.98584 D2 1.16414 0.00000 0.00000 0.00004 0.00004 1.16418 D3 -3.07048 0.00000 0.00000 0.00001 0.00001 -3.07047 D4 -3.08737 0.00000 0.00000 0.00002 0.00002 -3.08734 D5 -0.93737 0.00000 0.00000 0.00004 0.00004 -0.93732 D6 1.11120 0.00000 0.00000 0.00001 0.00001 1.11121 D7 1.10395 0.00000 0.00000 0.00002 0.00002 1.10397 D8 -3.02924 0.00000 0.00000 0.00004 0.00004 -3.02920 D9 -0.98068 0.00000 0.00000 0.00001 0.00001 -0.98067 D10 1.40525 0.00000 0.00000 -0.00043 -0.00043 1.40482 D11 -0.61911 0.00000 0.00000 -0.00039 -0.00039 -0.61950 D12 -2.71118 0.00000 0.00000 -0.00034 -0.00034 -2.71152 D13 -2.72536 0.00000 0.00000 -0.00041 -0.00041 -2.72578 D14 1.53346 0.00000 0.00000 -0.00038 -0.00038 1.53309 D15 -0.55861 0.00000 0.00000 -0.00032 -0.00032 -0.55893 D16 -0.70506 0.00000 0.00000 -0.00040 -0.00040 -0.70546 D17 -2.72943 0.00000 0.00000 -0.00036 -0.00036 -2.72979 D18 1.46169 0.00000 0.00000 -0.00031 -0.00031 1.46138 D19 1.35702 0.00000 0.00000 0.00000 0.00000 1.35702 D20 -0.74884 0.00000 0.00000 -0.00002 -0.00002 -0.74886 D21 -2.79052 0.00000 0.00000 -0.00004 -0.00004 -2.79056 D22 1.01485 0.00000 0.00000 0.00021 0.00021 1.01505 D23 -3.08137 0.00000 0.00000 0.00009 0.00009 -3.08128 D24 -1.01158 0.00000 0.00000 0.00005 0.00005 -1.01152 D25 -3.11259 0.00000 0.00000 0.00028 0.00028 -3.11230 D26 -0.92561 0.00000 0.00000 0.00016 0.00016 -0.92545 D27 1.14418 0.00000 0.00000 0.00013 0.00013 1.14431 D28 -1.09718 0.00000 0.00000 0.00025 0.00025 -1.09693 D29 1.08979 0.00000 0.00000 0.00013 0.00013 1.08992 D30 -3.12360 -0.00001 0.00000 0.00010 0.00010 -3.12350 D31 1.04997 0.00000 0.00000 0.00016 0.00016 1.05013 D32 -1.03275 0.00000 0.00000 0.00016 0.00016 -1.03259 D33 -3.12601 0.00000 0.00000 0.00015 0.00015 -3.12586 D34 -3.05778 0.00000 0.00000 0.00004 0.00004 -3.05774 D35 1.14269 0.00000 0.00000 0.00005 0.00005 1.14273 D36 -0.95057 0.00000 0.00000 0.00004 0.00004 -0.95054 D37 -1.06870 0.00000 0.00000 0.00010 0.00010 -1.06860 D38 3.13176 0.00000 0.00000 0.00011 0.00011 3.13186 D39 1.03850 0.00000 0.00000 0.00010 0.00010 1.03860 D40 1.57273 0.00000 0.00000 -0.00012 -0.00012 1.57260 D41 -0.50685 0.00000 0.00000 -0.00020 -0.00020 -0.50705 D42 -2.56928 0.00000 0.00000 -0.00018 -0.00018 -2.56946 D43 1.75472 0.00000 0.00000 0.00035 0.00035 1.75507 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-7.403800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0908 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5175 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5243 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4256 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0927 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0918 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5228 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5131 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4594 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4203 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9647 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2986 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.739 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.4481 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5938 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6291 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4256 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.9501 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0448 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.1135 -DE/DX = 0.0 ! ! A9 A(2,5,16) 110.9013 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.778 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0035 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.7743 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.7832 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.8021 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.4193 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.7936 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.9836 -DE/DX = 0.0 ! ! A18 A(9,7,10) 106.7042 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.2347 -DE/DX = 0.0 ! ! A20 A(7,10,12) 112.8194 -DE/DX = 0.0 ! ! A21 A(7,10,19) 110.8034 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4491 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.2548 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.9375 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.5794 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6781 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.9387 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2674 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.7373 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5725 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5308 -DE/DX = 0.0 ! ! A32 A(16,17,18) 100.765 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6446 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -56.4855 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.7004 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -175.9257 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -176.893 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.7071 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 63.6668 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 63.2516 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -173.5624 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -56.1886 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 80.515 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -35.4724 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -155.3393 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -156.1517 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 87.8609 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -32.006 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -40.3972 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -156.3846 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 83.7485 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 77.7515 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -42.9055 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -159.885 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 58.1464 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -176.5493 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -57.9591 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -178.3381 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -53.0338 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 65.5564 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -62.8637 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 62.4406 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -178.9691 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 60.1589 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -59.1723 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -179.1071 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -175.1977 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 65.4711 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -54.4637 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -61.2323 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 179.4364 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 59.5017 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 90.1107 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -29.0405 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -147.2087 -DE/DX = 0.0 ! ! 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EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 3 days 1 hours 25 minutes 56.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 23:46:39 2017.