Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224598/Gau-102371.inp" -scrdir="/scratch/7224598/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 102381. 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-r061.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -0.32305 -2.32458 -0.70299 6 -1.26734 -1.77403 -0.76697 1 -1.4908 -1.58567 -1.82339 1 -2.05666 -2.40979 -0.35353 6 -1.17302 -0.46458 0.01364 1 -0.96053 -0.66937 1.07068 6 -0.15039 0.53569 -0.54606 1 -0.26854 1.48791 -0.01722 1 -0.38519 0.72344 -1.6021 6 1.30945 0.09859 -0.45838 1 1.47373 -0.88999 -0.89751 6 2.28866 1.10909 -1.04178 1 2.1577 2.0928 -0.57726 1 2.12016 1.20991 -2.12007 1 3.31836 0.77512 -0.88223 8 -2.49965 0.08884 -0.07804 8 -2.56751 1.24807 0.80511 1 -3.21586 0.92752 1.458 8 1.59798 -0.06692 0.98434 8 2.6675 -0.81574 1.19421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5361 estimate D2E/DX2 ! ! R7 R(5,16) 1.4404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0956 estimate D2E/DX2 ! ! R9 R(7,9) 1.098 estimate D2E/DX2 ! ! R10 R(7,10) 1.5264 estimate D2E/DX2 ! ! R11 R(10,11) 1.0941 estimate D2E/DX2 ! ! R12 R(10,12) 1.5233 estimate D2E/DX2 ! ! R13 R(10,19) 1.4806 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.096 estimate D2E/DX2 ! ! R16 R(12,15) 1.0942 estimate D2E/DX2 ! ! R17 R(16,17) 1.4589 estimate D2E/DX2 ! ! R18 R(17,18) 0.9744 estimate D2E/DX2 ! ! R19 R(19,20) 1.3224 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5749 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.9251 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3616 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.4723 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.9677 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4525 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1348 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.4031 estimate D2E/DX2 ! ! A9 A(2,5,16) 103.886 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.0942 estimate D2E/DX2 ! ! A11 A(6,5,16) 108.14 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.8633 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.5594 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.6283 estimate D2E/DX2 ! ! A15 A(5,7,10) 115.4232 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.0122 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.9225 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.9831 estimate D2E/DX2 ! ! A19 A(7,10,11) 112.2888 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.7556 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.9243 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4356 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.1196 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.7894 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.8772 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.8158 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.2804 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.429 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.9456 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.4335 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.0357 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0884 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.059 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.2434 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.379 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.8523 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.3526 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.025 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.7437 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.0172 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.3604 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.5917 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 171.4225 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 55.391 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -66.0062 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -63.9336 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -179.9651 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 58.6377 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 55.0562 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -60.9753 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 177.6276 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 171.708 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 54.6989 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -65.484 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 52.8225 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 179.1707 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -61.3884 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 175.2003 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -58.4516 estimate D2E/DX2 ! ! D27 D(8,7,10,19) 60.9893 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -68.922 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 57.4261 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 176.8671 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 54.9932 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -64.8132 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 175.7496 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -177.6908 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 62.5028 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -56.9345 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.8064 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 177.3872 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 57.95 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 160.8206 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 41.7661 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -76.5254 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -114.5917 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.323049 -2.324579 -0.702986 2 6 0 -1.267344 -1.774030 -0.766974 3 1 0 -1.490796 -1.585672 -1.823389 4 1 0 -2.056661 -2.409794 -0.353527 5 6 0 -1.173023 -0.464579 0.013642 6 1 0 -0.960534 -0.669372 1.070682 7 6 0 -0.150394 0.535694 -0.546064 8 1 0 -0.268540 1.487912 -0.017222 9 1 0 -0.385193 0.723440 -1.602095 10 6 0 1.309453 0.098591 -0.458378 11 1 0 1.473726 -0.889986 -0.897510 12 6 0 2.288657 1.109095 -1.041781 13 1 0 2.157701 2.092801 -0.577256 14 1 0 2.120163 1.209914 -2.120066 15 1 0 3.318357 0.775121 -0.882229 16 8 0 -2.499648 0.088838 -0.078043 17 8 0 -2.567506 1.248072 0.805108 18 1 0 -3.215858 0.927520 1.457996 19 8 0 1.597978 -0.066916 0.984344 20 8 0 2.667500 -0.815735 1.194208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094939 0.000000 3 H 1.779022 1.096094 0.000000 4 H 1.770535 1.094603 1.777604 0.000000 5 C 2.166936 1.527390 2.175434 2.167831 0.000000 6 H 2.508385 2.165960 3.081628 2.501786 1.097463 7 C 2.869773 2.575112 2.815747 3.513805 1.536095 8 H 3.874059 3.492850 3.768696 4.301464 2.152037 9 H 3.178471 2.777224 2.569694 3.764290 2.154686 10 C 2.932004 3.200285 3.541383 4.199251 2.588948 11 H 2.307444 2.883061 3.182707 3.881928 2.831333 12 C 4.327344 4.586183 4.707116 5.633654 3.946340 13 H 5.067857 5.169072 5.328747 6.171245 4.240646 14 H 4.524383 4.712747 4.576281 5.802483 4.266346 15 H 4.785406 5.247867 5.439401 6.270090 4.744674 16 O 3.309489 2.337408 2.620687 2.552507 1.440351 17 O 4.480599 3.646226 4.012282 3.870837 2.346098 18 H 4.859458 4.005692 4.478779 3.970267 2.863088 19 O 3.410934 3.767151 4.441904 4.542616 2.962912 20 O 3.849589 4.499729 5.195202 5.220556 4.033195 6 7 8 9 10 6 H 0.000000 7 C 2.173103 0.000000 8 H 2.513218 1.095606 0.000000 9 H 3.068335 1.097989 1.763476 0.000000 10 C 2.842645 1.526401 2.148230 2.137838 0.000000 11 H 3.138164 2.189485 3.076491 2.560305 1.094124 12 C 4.264116 2.554113 2.780734 2.759013 1.523259 13 H 4.479809 2.784395 2.562455 3.064597 2.170376 14 H 4.816979 2.843850 3.194548 2.604181 2.157196 15 H 4.920298 3.493217 3.757943 3.773216 2.161721 16 O 2.064782 2.436743 2.634189 2.682606 3.828054 17 O 2.515846 2.859297 2.453364 3.291254 4.236569 18 H 2.790441 3.683321 3.343201 4.173544 4.983779 19 O 2.629903 2.400436 2.627644 3.353699 1.480569 20 O 3.633086 3.577071 3.923606 4.416707 2.326225 11 12 13 14 15 11 H 0.000000 12 C 2.163620 0.000000 13 H 3.076914 1.095724 0.000000 14 H 2.514379 1.096017 1.777965 0.000000 15 H 2.485051 1.094202 1.782249 1.776782 0.000000 16 O 4.173407 4.989747 5.094701 5.173908 5.913280 17 O 4.878704 5.197368 4.995206 5.525608 6.141187 18 H 5.553732 6.048268 5.863042 6.430816 6.942323 19 O 2.057731 2.442380 2.723281 3.397107 2.674477 20 O 2.409542 2.974582 3.443481 3.922658 2.695557 16 17 18 19 20 16 O 0.000000 17 O 1.458898 0.000000 18 H 1.890968 0.974360 0.000000 19 O 4.235973 4.371793 4.938245 0.000000 20 O 5.397804 5.640566 6.141858 1.322365 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.323049 2.324579 0.702986 2 6 0 -1.267344 1.774030 0.766974 3 1 0 -1.490796 1.585672 1.823389 4 1 0 -2.056661 2.409794 0.353527 5 6 0 -1.173023 0.464579 -0.013642 6 1 0 -0.960534 0.669372 -1.070682 7 6 0 -0.150394 -0.535694 0.546064 8 1 0 -0.268540 -1.487912 0.017222 9 1 0 -0.385193 -0.723440 1.602095 10 6 0 1.309453 -0.098591 0.458378 11 1 0 1.473726 0.889986 0.897510 12 6 0 2.288657 -1.109095 1.041781 13 1 0 2.157701 -2.092801 0.577256 14 1 0 2.120163 -1.209914 2.120066 15 1 0 3.318357 -0.775121 0.882229 16 8 0 -2.499648 -0.088838 0.078043 17 8 0 -2.567506 -1.248072 -0.805108 18 1 0 -3.215858 -0.927520 -1.457996 19 8 0 1.597978 0.066916 -0.984344 20 8 0 2.667500 0.815735 -1.194208 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4080146 0.8263106 0.7894419 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 487.9423468397 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 = 487.9307339067 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.44D-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) = -497.863756586 A.U. after 19 cycles NFock= 19 Conv=0.70D-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 -- -19.37129 -19.32492 -19.31852 -19.31564 -10.36493 Alpha occ. eigenvalues -- -10.35442 -10.30093 -10.29485 -10.29245 -1.29177 Alpha occ. eigenvalues -- -1.22412 -1.02625 -0.99148 -0.88571 -0.85276 Alpha occ. eigenvalues -- -0.80384 -0.71960 -0.68628 -0.62585 -0.62222 Alpha occ. eigenvalues -- -0.60158 -0.58418 -0.56421 -0.55556 -0.52340 Alpha occ. eigenvalues -- -0.50732 -0.49680 -0.48875 -0.48575 -0.47916 Alpha occ. eigenvalues -- -0.45570 -0.44207 -0.43044 -0.39809 -0.37145 Alpha occ. eigenvalues -- -0.37046 -0.35751 Alpha virt. eigenvalues -- 0.02977 0.03247 0.03577 0.04456 0.05095 Alpha virt. eigenvalues -- 0.05654 0.05758 0.06573 0.06972 0.07705 Alpha virt. eigenvalues -- 0.08062 0.08951 0.10391 0.10800 0.11062 Alpha virt. eigenvalues -- 0.11635 0.12178 0.12394 0.12781 0.13210 Alpha virt. eigenvalues -- 0.13456 0.13600 0.14079 0.14874 0.15155 Alpha virt. eigenvalues -- 0.15430 0.15903 0.16512 0.16625 0.17066 Alpha virt. eigenvalues -- 0.17921 0.18767 0.19347 0.19783 0.19961 Alpha virt. eigenvalues -- 0.20787 0.21323 0.21825 0.22459 0.22855 Alpha virt. eigenvalues -- 0.23231 0.23817 0.24306 0.25421 0.25720 Alpha virt. eigenvalues -- 0.25859 0.26218 0.26648 0.27497 0.27935 Alpha virt. eigenvalues -- 0.27982 0.28561 0.29216 0.29675 0.30101 Alpha virt. eigenvalues -- 0.30775 0.31305 0.31444 0.32417 0.32849 Alpha virt. eigenvalues -- 0.33589 0.33791 0.34183 0.35075 0.35585 Alpha virt. eigenvalues -- 0.36006 0.36390 0.36970 0.37475 0.37562 Alpha virt. eigenvalues -- 0.38527 0.38651 0.39259 0.39517 0.39923 Alpha virt. eigenvalues -- 0.40486 0.41025 0.41146 0.41975 0.42237 Alpha virt. eigenvalues -- 0.42439 0.43076 0.43580 0.43837 0.44125 Alpha virt. eigenvalues -- 0.44532 0.44937 0.45299 0.46224 0.46364 Alpha virt. eigenvalues -- 0.46568 0.47300 0.48524 0.48992 0.49317 Alpha virt. eigenvalues -- 0.49964 0.50205 0.51381 0.51994 0.52402 Alpha virt. eigenvalues -- 0.52958 0.53804 0.54226 0.54522 0.55485 Alpha virt. eigenvalues -- 0.56162 0.56790 0.58034 0.58254 0.58521 Alpha virt. eigenvalues -- 0.59147 0.60055 0.60345 0.61001 0.61341 Alpha virt. eigenvalues -- 0.62551 0.62798 0.63660 0.64029 0.65093 Alpha virt. eigenvalues -- 0.66056 0.66534 0.67060 0.69044 0.69078 Alpha virt. eigenvalues -- 0.69733 0.70385 0.71081 0.72677 0.73472 Alpha virt. eigenvalues -- 0.74002 0.74340 0.75026 0.75433 0.76186 Alpha virt. eigenvalues -- 0.76714 0.77804 0.78218 0.78554 0.79540 Alpha virt. eigenvalues -- 0.80416 0.81064 0.81409 0.81983 0.82407 Alpha virt. eigenvalues -- 0.83361 0.84334 0.84468 0.85368 0.85583 Alpha virt. eigenvalues -- 0.85640 0.86385 0.86995 0.87779 0.88507 Alpha virt. eigenvalues -- 0.88682 0.89389 0.89865 0.90525 0.91378 Alpha virt. eigenvalues -- 0.91607 0.91984 0.92366 0.93684 0.94515 Alpha virt. eigenvalues -- 0.94850 0.96048 0.96495 0.97010 0.98079 Alpha virt. eigenvalues -- 0.98115 0.98859 0.99005 0.99791 1.00558 Alpha virt. eigenvalues -- 1.01435 1.01494 1.02325 1.03060 1.03799 Alpha virt. eigenvalues -- 1.04503 1.04591 1.05651 1.06776 1.07064 Alpha virt. eigenvalues -- 1.07335 1.07706 1.08272 1.09289 1.09803 Alpha virt. eigenvalues -- 1.10599 1.12448 1.12657 1.12993 1.13202 Alpha virt. eigenvalues -- 1.13820 1.14556 1.15786 1.16102 1.17062 Alpha virt. eigenvalues -- 1.17794 1.18450 1.19032 1.19847 1.20367 Alpha virt. eigenvalues -- 1.21974 1.22638 1.23442 1.24533 1.25297 Alpha virt. eigenvalues -- 1.26641 1.27622 1.28767 1.29052 1.29271 Alpha virt. eigenvalues -- 1.29919 1.30259 1.31691 1.32339 1.33113 Alpha virt. eigenvalues -- 1.34075 1.34712 1.35868 1.36378 1.37378 Alpha virt. eigenvalues -- 1.38021 1.38950 1.39539 1.41081 1.42015 Alpha virt. eigenvalues -- 1.42704 1.43745 1.44346 1.44886 1.45531 Alpha virt. eigenvalues -- 1.46611 1.47399 1.48478 1.49047 1.49471 Alpha virt. eigenvalues -- 1.50461 1.51067 1.51917 1.52696 1.53249 Alpha virt. eigenvalues -- 1.54023 1.55406 1.56126 1.56785 1.56922 Alpha virt. eigenvalues -- 1.57530 1.58210 1.58684 1.59577 1.60306 Alpha virt. eigenvalues -- 1.60996 1.61447 1.61841 1.62422 1.62837 Alpha virt. eigenvalues -- 1.64963 1.65542 1.65932 1.66420 1.67039 Alpha virt. eigenvalues -- 1.67871 1.68095 1.69225 1.70711 1.70975 Alpha virt. eigenvalues -- 1.72431 1.73522 1.74752 1.74995 1.75868 Alpha virt. eigenvalues -- 1.76514 1.77153 1.78141 1.79273 1.80169 Alpha virt. eigenvalues -- 1.80420 1.80971 1.82104 1.82507 1.84137 Alpha virt. eigenvalues -- 1.84669 1.86540 1.86703 1.87469 1.88521 Alpha virt. eigenvalues -- 1.88815 1.90595 1.91329 1.92572 1.93994 Alpha virt. eigenvalues -- 1.94904 1.96081 1.96500 1.97629 1.99882 Alpha virt. eigenvalues -- 2.01422 2.02169 2.02496 2.02978 2.04004 Alpha virt. eigenvalues -- 2.05563 2.06198 2.07137 2.08104 2.09349 Alpha virt. eigenvalues -- 2.09379 2.11051 2.12009 2.13462 2.13938 Alpha virt. eigenvalues -- 2.14040 2.15389 2.16463 2.16849 2.17068 Alpha virt. eigenvalues -- 2.18511 2.19065 2.20433 2.21177 2.22548 Alpha virt. eigenvalues -- 2.23896 2.24996 2.26554 2.28436 2.28693 Alpha virt. eigenvalues -- 2.30933 2.31665 2.33478 2.34233 2.34564 Alpha virt. eigenvalues -- 2.35774 2.37368 2.38732 2.39380 2.40887 Alpha virt. eigenvalues -- 2.41809 2.42176 2.43307 2.43914 2.46586 Alpha virt. eigenvalues -- 2.48520 2.49310 2.50294 2.51208 2.52351 Alpha virt. eigenvalues -- 2.54649 2.56667 2.58275 2.58584 2.61328 Alpha virt. eigenvalues -- 2.63603 2.67173 2.67606 2.69508 2.71033 Alpha virt. eigenvalues -- 2.72044 2.73689 2.75361 2.75670 2.77882 Alpha virt. eigenvalues -- 2.79655 2.80031 2.82588 2.85559 2.87186 Alpha virt. eigenvalues -- 2.88727 2.89682 2.92596 2.94716 2.97448 Alpha virt. eigenvalues -- 2.99571 3.00117 3.03654 3.04421 3.05512 Alpha virt. eigenvalues -- 3.08202 3.12366 3.16093 3.17393 3.18495 Alpha virt. eigenvalues -- 3.19957 3.21620 3.22085 3.26186 3.26653 Alpha virt. eigenvalues -- 3.27644 3.29102 3.30170 3.31490 3.32624 Alpha virt. eigenvalues -- 3.33543 3.36543 3.37551 3.39273 3.40535 Alpha virt. eigenvalues -- 3.42415 3.44017 3.45362 3.45817 3.47267 Alpha virt. eigenvalues -- 3.47856 3.49691 3.49960 3.51029 3.53906 Alpha virt. eigenvalues -- 3.54482 3.55470 3.57667 3.57938 3.60289 Alpha virt. eigenvalues -- 3.61054 3.62417 3.63391 3.65503 3.66190 Alpha virt. eigenvalues -- 3.66715 3.67631 3.68417 3.70127 3.71844 Alpha virt. eigenvalues -- 3.73389 3.74273 3.75288 3.76132 3.78190 Alpha virt. eigenvalues -- 3.79120 3.80710 3.82277 3.84024 3.84934 Alpha virt. eigenvalues -- 3.87223 3.88122 3.89397 3.91094 3.92879 Alpha virt. eigenvalues -- 3.94531 3.95410 3.96161 3.98047 3.98565 Alpha virt. eigenvalues -- 3.99702 4.01430 4.02588 4.03260 4.03941 Alpha virt. eigenvalues -- 4.05893 4.07808 4.09107 4.10077 4.10139 Alpha virt. eigenvalues -- 4.10892 4.12276 4.14897 4.15250 4.16661 Alpha virt. eigenvalues -- 4.17061 4.19446 4.20841 4.23511 4.26213 Alpha virt. eigenvalues -- 4.26722 4.27930 4.28877 4.29699 4.32492 Alpha virt. eigenvalues -- 4.33829 4.36105 4.38076 4.40180 4.41236 Alpha virt. eigenvalues -- 4.41932 4.42157 4.45821 4.47570 4.49141 Alpha virt. eigenvalues -- 4.50393 4.50872 4.51926 4.52251 4.54130 Alpha virt. eigenvalues -- 4.55161 4.57606 4.58682 4.59443 4.62280 Alpha virt. eigenvalues -- 4.62768 4.64249 4.66294 4.67044 4.67695 Alpha virt. eigenvalues -- 4.69116 4.70924 4.72280 4.74811 4.76913 Alpha virt. eigenvalues -- 4.77009 4.81602 4.82502 4.85351 4.87002 Alpha virt. eigenvalues -- 4.88679 4.89680 4.90856 4.92701 4.95743 Alpha virt. eigenvalues -- 4.96962 4.97940 4.99169 5.00770 5.01311 Alpha virt. eigenvalues -- 5.03956 5.04709 5.06498 5.09052 5.10379 Alpha virt. eigenvalues -- 5.12356 5.14628 5.15618 5.15853 5.17082 Alpha virt. eigenvalues -- 5.17802 5.19525 5.22678 5.23698 5.25629 Alpha virt. eigenvalues -- 5.25835 5.27069 5.29085 5.29612 5.33029 Alpha virt. eigenvalues -- 5.34399 5.36641 5.39444 5.41577 5.43499 Alpha virt. eigenvalues -- 5.46225 5.50282 5.51887 5.53888 5.55055 Alpha virt. eigenvalues -- 5.56579 5.60560 5.64704 5.65286 5.69317 Alpha virt. eigenvalues -- 5.75025 5.76642 5.80238 5.82977 5.84509 Alpha virt. eigenvalues -- 5.85968 5.88662 5.90509 5.92461 5.94831 Alpha virt. eigenvalues -- 5.97918 5.99484 6.01394 6.04642 6.07935 Alpha virt. eigenvalues -- 6.13133 6.19714 6.22147 6.22901 6.24668 Alpha virt. eigenvalues -- 6.26464 6.31033 6.35230 6.41058 6.42453 Alpha virt. eigenvalues -- 6.42900 6.45607 6.49787 6.51113 6.53262 Alpha virt. eigenvalues -- 6.55017 6.56353 6.58099 6.60987 6.63129 Alpha virt. eigenvalues -- 6.64688 6.66178 6.69499 6.70293 6.74434 Alpha virt. eigenvalues -- 6.77130 6.78638 6.79569 6.84548 6.86983 Alpha virt. eigenvalues -- 6.89483 6.93289 6.95293 6.96088 6.97943 Alpha virt. eigenvalues -- 7.02411 7.06008 7.08168 7.12727 7.14220 Alpha virt. eigenvalues -- 7.17529 7.20293 7.20907 7.26012 7.30808 Alpha virt. eigenvalues -- 7.36539 7.44240 7.44619 7.55163 7.67203 Alpha virt. eigenvalues -- 7.78324 7.80121 7.92273 8.14475 8.29038 Alpha virt. eigenvalues -- 8.33022 13.24819 14.57715 14.85166 15.31149 Alpha virt. eigenvalues -- 17.21863 17.32234 17.39206 17.91865 18.80867 Beta occ. eigenvalues -- -19.36248 -19.31852 -19.31564 -19.30795 -10.36526 Beta occ. eigenvalues -- -10.35441 -10.30091 -10.29461 -10.29245 -1.26305 Beta occ. eigenvalues -- -1.22411 -1.02596 -0.96598 -0.87330 -0.84710 Beta occ. eigenvalues -- -0.80324 -0.71568 -0.68362 -0.62464 -0.60882 Beta occ. eigenvalues -- -0.59459 -0.56749 -0.55120 -0.53530 -0.51671 Beta occ. eigenvalues -- -0.50570 -0.49422 -0.48553 -0.48197 -0.45690 Beta occ. eigenvalues -- -0.45150 -0.43699 -0.42835 -0.39686 -0.36056 Beta occ. eigenvalues -- -0.35058 Beta virt. eigenvalues -- -0.03535 0.03004 0.03264 0.03603 0.04508 Beta virt. eigenvalues -- 0.05102 0.05668 0.05839 0.06560 0.07012 Beta virt. eigenvalues -- 0.07721 0.08098 0.08964 0.10402 0.10944 Beta virt. eigenvalues -- 0.11101 0.11684 0.12278 0.12454 0.12861 Beta virt. eigenvalues -- 0.13266 0.13564 0.13685 0.14128 0.14901 Beta virt. eigenvalues -- 0.15203 0.15505 0.15932 0.16538 0.16657 Beta virt. eigenvalues -- 0.17123 0.17994 0.18896 0.19419 0.19922 Beta virt. eigenvalues -- 0.20220 0.21096 0.21461 0.21851 0.22618 Beta virt. eigenvalues -- 0.22899 0.23598 0.24106 0.24458 0.25464 Beta virt. eigenvalues -- 0.25718 0.25873 0.26383 0.26749 0.27551 Beta virt. eigenvalues -- 0.28023 0.28073 0.28658 0.29260 0.29689 Beta virt. eigenvalues -- 0.30219 0.30900 0.31328 0.31466 0.32516 Beta virt. eigenvalues -- 0.32898 0.33600 0.33859 0.34198 0.35080 Beta virt. eigenvalues -- 0.35638 0.36046 0.36423 0.37008 0.37494 Beta virt. eigenvalues -- 0.37625 0.38542 0.38687 0.39288 0.39561 Beta virt. eigenvalues -- 0.39990 0.40509 0.41076 0.41181 0.41997 Beta virt. eigenvalues -- 0.42255 0.42482 0.43119 0.43590 0.43896 Beta virt. eigenvalues -- 0.44152 0.44554 0.44974 0.45320 0.46253 Beta virt. eigenvalues -- 0.46419 0.46689 0.47329 0.48554 0.49079 Beta virt. eigenvalues -- 0.49332 0.49997 0.50210 0.51423 0.52000 Beta virt. eigenvalues -- 0.52437 0.52968 0.53808 0.54249 0.54548 Beta virt. eigenvalues -- 0.55527 0.56209 0.56913 0.58069 0.58266 Beta virt. eigenvalues -- 0.58536 0.59191 0.60102 0.60369 0.61038 Beta virt. eigenvalues -- 0.61382 0.62614 0.62824 0.63769 0.64091 Beta virt. eigenvalues -- 0.65115 0.66167 0.66573 0.67090 0.69124 Beta virt. eigenvalues -- 0.69193 0.69763 0.70418 0.71145 0.72725 Beta virt. eigenvalues -- 0.73482 0.74063 0.74451 0.75106 0.75511 Beta virt. eigenvalues -- 0.76322 0.76806 0.77848 0.78435 0.78710 Beta virt. eigenvalues -- 0.79638 0.80526 0.81243 0.81459 0.82063 Beta virt. eigenvalues -- 0.82618 0.83383 0.84467 0.84601 0.85482 Beta virt. eigenvalues -- 0.85612 0.85722 0.86542 0.87059 0.87823 Beta virt. eigenvalues -- 0.88574 0.88813 0.89447 0.89986 0.90624 Beta virt. eigenvalues -- 0.91511 0.91687 0.92062 0.92461 0.93704 Beta virt. eigenvalues -- 0.94576 0.95005 0.96199 0.96547 0.97044 Beta virt. eigenvalues -- 0.98136 0.98218 0.98910 0.99023 0.99837 Beta virt. eigenvalues -- 1.00629 1.01516 1.01690 1.02379 1.03155 Beta virt. eigenvalues -- 1.03821 1.04600 1.04657 1.05758 1.06820 Beta virt. eigenvalues -- 1.07135 1.07461 1.07745 1.08327 1.09357 Beta virt. eigenvalues -- 1.09827 1.10616 1.12522 1.12672 1.13078 Beta virt. eigenvalues -- 1.13241 1.13877 1.14632 1.15892 1.16129 Beta virt. eigenvalues -- 1.17100 1.17842 1.18506 1.19080 1.19910 Beta virt. eigenvalues -- 1.20432 1.22022 1.22655 1.23484 1.24567 Beta virt. eigenvalues -- 1.25318 1.26714 1.27687 1.28797 1.29113 Beta virt. eigenvalues -- 1.29406 1.29979 1.30295 1.31721 1.32513 Beta virt. eigenvalues -- 1.33159 1.34280 1.34805 1.35922 1.36409 Beta virt. eigenvalues -- 1.37399 1.38131 1.39075 1.39648 1.41187 Beta virt. eigenvalues -- 1.42058 1.42826 1.43801 1.44452 1.44946 Beta virt. eigenvalues -- 1.45629 1.46789 1.47551 1.48612 1.49123 Beta virt. eigenvalues -- 1.49558 1.50539 1.51144 1.52011 1.52742 Beta virt. eigenvalues -- 1.53324 1.54080 1.55536 1.56165 1.56821 Beta virt. eigenvalues -- 1.56976 1.57566 1.58288 1.58739 1.59636 Beta virt. eigenvalues -- 1.60335 1.61033 1.61482 1.61919 1.62575 Beta virt. eigenvalues -- 1.62888 1.65012 1.65627 1.66034 1.66499 Beta virt. eigenvalues -- 1.67068 1.67966 1.68193 1.69271 1.70759 Beta virt. eigenvalues -- 1.71036 1.72551 1.73619 1.74791 1.75062 Beta virt. eigenvalues -- 1.75902 1.76635 1.77231 1.78203 1.79386 Beta virt. eigenvalues -- 1.80264 1.80501 1.81030 1.82180 1.82592 Beta virt. eigenvalues -- 1.84162 1.84750 1.86652 1.86814 1.87522 Beta virt. eigenvalues -- 1.88630 1.89002 1.90723 1.91400 1.92661 Beta virt. eigenvalues -- 1.94136 1.94952 1.96115 1.96537 1.97821 Beta virt. eigenvalues -- 1.99991 2.01544 2.02407 2.02580 2.03302 Beta virt. eigenvalues -- 2.04224 2.05748 2.06651 2.07444 2.08195 Beta virt. eigenvalues -- 2.09575 2.09673 2.11333 2.12449 2.13734 Beta virt. eigenvalues -- 2.14136 2.14513 2.15780 2.16963 2.17188 Beta virt. eigenvalues -- 2.17301 2.18900 2.19221 2.21127 2.21546 Beta virt. eigenvalues -- 2.23098 2.24106 2.25170 2.27105 2.28601 Beta virt. eigenvalues -- 2.29120 2.31160 2.31895 2.33708 2.34418 Beta virt. eigenvalues -- 2.34900 2.35849 2.37512 2.39071 2.39488 Beta virt. eigenvalues -- 2.41152 2.42189 2.42807 2.43596 2.44189 Beta virt. eigenvalues -- 2.46904 2.48766 2.49444 2.50434 2.51386 Beta virt. eigenvalues -- 2.52631 2.55040 2.56921 2.58467 2.58718 Beta virt. eigenvalues -- 2.61422 2.63915 2.67375 2.67839 2.70004 Beta virt. eigenvalues -- 2.71219 2.72247 2.73861 2.75484 2.75846 Beta virt. eigenvalues -- 2.78088 2.79911 2.80135 2.82736 2.85970 Beta virt. eigenvalues -- 2.87344 2.89015 2.89899 2.92840 2.94894 Beta virt. eigenvalues -- 2.97650 2.99674 3.00465 3.03735 3.04697 Beta virt. eigenvalues -- 3.05809 3.08589 3.12391 3.16273 3.17701 Beta virt. eigenvalues -- 3.18808 3.19998 3.21796 3.22712 3.26375 Beta virt. eigenvalues -- 3.26680 3.27899 3.29134 3.30204 3.31684 Beta virt. eigenvalues -- 3.32827 3.33587 3.37143 3.37850 3.39521 Beta virt. eigenvalues -- 3.40623 3.42499 3.44122 3.45451 3.45907 Beta virt. eigenvalues -- 3.47340 3.48078 3.49711 3.49994 3.51119 Beta virt. eigenvalues -- 3.53940 3.54516 3.55518 3.57769 3.58061 Beta virt. eigenvalues -- 3.60350 3.61115 3.62583 3.63436 3.65572 Beta virt. eigenvalues -- 3.66240 3.66738 3.67676 3.68462 3.70159 Beta virt. eigenvalues -- 3.71893 3.73414 3.74300 3.75317 3.76155 Beta virt. eigenvalues -- 3.78317 3.79135 3.80724 3.82290 3.84064 Beta virt. eigenvalues -- 3.85022 3.87278 3.88172 3.89430 3.91176 Beta virt. eigenvalues -- 3.92929 3.94570 3.95459 3.96218 3.98124 Beta virt. eigenvalues -- 3.98625 3.99831 4.01528 4.02664 4.03379 Beta virt. eigenvalues -- 4.03978 4.06065 4.07841 4.09162 4.10116 Beta virt. eigenvalues -- 4.10223 4.10965 4.12336 4.15016 4.15318 Beta virt. eigenvalues -- 4.16716 4.17163 4.19515 4.20900 4.23592 Beta virt. eigenvalues -- 4.26537 4.27296 4.28122 4.28972 4.29785 Beta virt. eigenvalues -- 4.32972 4.33996 4.36798 4.38838 4.40552 Beta virt. eigenvalues -- 4.41335 4.41978 4.42490 4.46269 4.47794 Beta virt. eigenvalues -- 4.49283 4.51039 4.51284 4.52176 4.52581 Beta virt. eigenvalues -- 4.54528 4.55383 4.57764 4.58742 4.59650 Beta virt. eigenvalues -- 4.62540 4.62960 4.64350 4.66424 4.67289 Beta virt. eigenvalues -- 4.67752 4.69505 4.71546 4.72353 4.75004 Beta virt. eigenvalues -- 4.76955 4.77098 4.81651 4.82730 4.85624 Beta virt. eigenvalues -- 4.87115 4.88834 4.90041 4.90928 4.92826 Beta virt. eigenvalues -- 4.95842 4.97151 4.98065 4.99319 5.00862 Beta virt. eigenvalues -- 5.01339 5.04018 5.04773 5.06526 5.09100 Beta virt. eigenvalues -- 5.10416 5.12402 5.14735 5.15653 5.15935 Beta virt. eigenvalues -- 5.17097 5.17859 5.19578 5.22701 5.23735 Beta virt. eigenvalues -- 5.25663 5.25955 5.27117 5.29133 5.29677 Beta virt. eigenvalues -- 5.33089 5.34478 5.36655 5.39505 5.41612 Beta virt. eigenvalues -- 5.43525 5.46262 5.50316 5.51940 5.53974 Beta virt. eigenvalues -- 5.55096 5.56640 5.60627 5.64795 5.65369 Beta virt. eigenvalues -- 5.69467 5.75615 5.76915 5.80390 5.83107 Beta virt. eigenvalues -- 5.84650 5.86479 5.88835 5.90751 5.92719 Beta virt. eigenvalues -- 5.96124 5.98423 5.99576 6.02050 6.05037 Beta virt. eigenvalues -- 6.08500 6.13217 6.22851 6.23294 6.25004 Beta virt. eigenvalues -- 6.26369 6.28801 6.31317 6.36066 6.41970 Beta virt. eigenvalues -- 6.42635 6.43767 6.47027 6.50570 6.51565 Beta virt. eigenvalues -- 6.53922 6.55679 6.57069 6.58741 6.62255 Beta virt. eigenvalues -- 6.63585 6.66265 6.66501 6.70501 6.71084 Beta virt. eigenvalues -- 6.74602 6.79271 6.82493 6.84286 6.84623 Beta virt. eigenvalues -- 6.87040 6.91076 6.93440 6.95730 6.97902 Beta virt. eigenvalues -- 7.00070 7.04316 7.06786 7.08489 7.15151 Beta virt. eigenvalues -- 7.16782 7.18260 7.20365 7.21864 7.28248 Beta virt. eigenvalues -- 7.31335 7.38108 7.44588 7.47437 7.55188 Beta virt. eigenvalues -- 7.67209 7.78935 7.80542 7.93533 8.14482 Beta virt. eigenvalues -- 8.29834 8.33220 13.27749 14.57720 14.86518 Beta virt. eigenvalues -- 15.31182 17.21881 17.32222 17.39214 17.91877 Beta virt. eigenvalues -- 18.80872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.412841 0.294543 -0.048406 -0.045857 0.055891 0.004288 2 C 0.294543 6.011254 0.410636 0.458928 -0.100210 -0.076985 3 H -0.048406 0.410636 0.412118 0.029765 -0.034184 -0.003082 4 H -0.045857 0.458928 0.029765 0.422402 -0.058995 -0.036571 5 C 0.055891 -0.100210 -0.034184 -0.058995 5.742195 0.299974 6 H 0.004288 -0.076985 -0.003082 -0.036571 0.299974 0.572045 7 C -0.017769 0.090800 0.000300 0.013220 -0.056874 -0.034954 8 H 0.001364 0.015727 0.000085 0.003348 -0.144278 -0.024281 9 H 0.031685 -0.047686 -0.041508 -0.014819 -0.066918 0.006183 10 C -0.015604 -0.027164 0.006465 0.000963 0.020327 0.008794 11 H -0.000243 -0.009696 0.004158 0.002410 -0.019896 -0.010246 12 C -0.003677 0.001431 0.004071 -0.001309 0.006286 0.010424 13 H -0.000819 -0.000333 0.000102 0.000009 0.015215 0.002405 14 H -0.000392 0.000345 0.000176 0.000018 0.000462 -0.000376 15 H -0.000405 -0.001021 0.000391 -0.000080 0.000663 0.000259 16 O -0.011217 0.012571 0.011443 0.026713 -0.148583 -0.081338 17 O -0.002492 -0.010010 -0.001577 0.000487 -0.121595 0.038296 18 H 0.000391 -0.001228 -0.000663 -0.000761 -0.003285 0.015098 19 O 0.006572 -0.000533 -0.001561 -0.001474 -0.002065 -0.009059 20 O 0.001728 -0.004193 -0.000141 0.000166 -0.002600 0.000461 7 8 9 10 11 12 1 H -0.017769 0.001364 0.031685 -0.015604 -0.000243 -0.003677 2 C 0.090800 0.015727 -0.047686 -0.027164 -0.009696 0.001431 3 H 0.000300 0.000085 -0.041508 0.006465 0.004158 0.004071 4 H 0.013220 0.003348 -0.014819 0.000963 0.002410 -0.001309 5 C -0.056874 -0.144278 -0.066918 0.020327 -0.019896 0.006286 6 H -0.034954 -0.024281 0.006183 0.008794 -0.010246 0.010424 7 C 5.822754 0.452105 0.219954 -0.064387 -0.017330 0.049053 8 H 0.452105 0.681537 -0.082969 -0.038071 0.041787 -0.065079 9 H 0.219954 -0.082969 0.774865 -0.072905 -0.050112 -0.003928 10 C -0.064387 -0.038071 -0.072905 5.870772 0.330693 -0.314694 11 H -0.017330 0.041787 -0.050112 0.330693 0.569346 -0.142714 12 C 0.049053 -0.065079 -0.003928 -0.314694 -0.142714 6.238445 13 H -0.017620 -0.033412 -0.001701 -0.046672 -0.012875 0.412904 14 H -0.001913 0.003700 -0.022226 0.035706 0.019692 0.365082 15 H -0.007525 -0.007383 0.004419 -0.059635 -0.036358 0.472280 16 O 0.043501 0.023384 0.035590 -0.003865 0.002764 -0.003733 17 O 0.075741 -0.048946 -0.020014 -0.014905 0.000450 0.004535 18 H 0.001907 0.006277 0.001656 0.001841 -0.000169 -0.000056 19 O 0.025726 -0.005263 0.011420 -0.083916 -0.053629 0.073072 20 O -0.007313 0.000327 -0.002834 -0.140459 0.067042 0.021599 13 14 15 16 17 18 1 H -0.000819 -0.000392 -0.000405 -0.011217 -0.002492 0.000391 2 C -0.000333 0.000345 -0.001021 0.012571 -0.010010 -0.001228 3 H 0.000102 0.000176 0.000391 0.011443 -0.001577 -0.000663 4 H 0.000009 0.000018 -0.000080 0.026713 0.000487 -0.000761 5 C 0.015215 0.000462 0.000663 -0.148583 -0.121595 -0.003285 6 H 0.002405 -0.000376 0.000259 -0.081338 0.038296 0.015098 7 C -0.017620 -0.001913 -0.007525 0.043501 0.075741 0.001907 8 H -0.033412 0.003700 -0.007383 0.023384 -0.048946 0.006277 9 H -0.001701 -0.022226 0.004419 0.035590 -0.020014 0.001656 10 C -0.046672 0.035706 -0.059635 -0.003865 -0.014905 0.001841 11 H -0.012875 0.019692 -0.036358 0.002764 0.000450 -0.000169 12 C 0.412904 0.365082 0.472280 -0.003733 0.004535 -0.000056 13 H 0.409532 -0.000827 -0.006268 -0.001220 0.000724 -0.000202 14 H -0.000827 0.374015 -0.017592 -0.000209 0.000397 0.000012 15 H -0.006268 -0.017592 0.392744 -0.000323 0.000287 0.000048 16 O -0.001220 -0.000209 -0.000323 8.701808 -0.108810 -0.001942 17 O 0.000724 0.000397 0.000287 -0.108810 8.345245 0.187321 18 H -0.000202 0.000012 0.000048 -0.001942 0.187321 0.618731 19 O 0.020675 -0.004335 0.007767 0.005696 -0.004895 -0.000362 20 O 0.007685 -0.002013 -0.003673 -0.000280 0.000191 -0.000041 19 20 1 H 0.006572 0.001728 2 C -0.000533 -0.004193 3 H -0.001561 -0.000141 4 H -0.001474 0.000166 5 C -0.002065 -0.002600 6 H -0.009059 0.000461 7 C 0.025726 -0.007313 8 H -0.005263 0.000327 9 H 0.011420 -0.002834 10 C -0.083916 -0.140459 11 H -0.053629 0.067042 12 C 0.073072 0.021599 13 H 0.020675 0.007685 14 H -0.004335 -0.002013 15 H 0.007767 -0.003673 16 O 0.005696 -0.000280 17 O -0.004895 0.000191 18 H -0.000362 -0.000041 19 O 8.492389 -0.246567 20 O -0.246567 8.699246 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001582 0.003182 -0.001128 -0.000033 -0.000396 -0.001619 2 C 0.003182 0.004847 -0.002765 -0.001975 -0.000417 -0.003163 3 H -0.001128 -0.002765 0.001766 0.000632 -0.000006 0.000790 4 H -0.000033 -0.001975 0.000632 -0.000542 0.000964 0.000749 5 C -0.000396 -0.000417 -0.000006 0.000964 0.002719 0.000643 6 H -0.001619 -0.003163 0.000790 0.000749 0.000643 0.010294 7 C 0.000532 0.002832 0.000114 0.000374 -0.010252 -0.007364 8 H 0.000262 -0.002905 0.000151 -0.000377 0.008748 0.002827 9 H 0.000083 0.005524 -0.001473 0.000371 -0.005889 -0.002776 10 C -0.002598 -0.005216 0.001581 0.000343 0.003148 0.004109 11 H -0.001417 -0.004389 0.000392 -0.000303 0.005003 0.003143 12 C 0.000057 0.002190 0.000219 0.000261 -0.003139 -0.001619 13 H -0.000030 0.000201 -0.000001 0.000028 -0.001393 -0.000138 14 H 0.000069 -0.000229 -0.000051 -0.000022 0.000282 -0.000016 15 H -0.000068 0.000315 0.000058 0.000033 -0.000274 -0.000008 16 O 0.000233 0.000763 -0.000205 -0.000101 0.000291 -0.001889 17 O -0.000044 -0.000139 0.000015 0.000009 -0.000137 0.000123 18 H 0.000001 0.000075 -0.000006 0.000011 -0.000141 -0.000025 19 O 0.001703 0.003266 -0.000263 -0.000455 0.000247 -0.005895 20 O -0.000701 -0.002476 0.000027 0.000032 -0.000768 0.002494 7 8 9 10 11 12 1 H 0.000532 0.000262 0.000083 -0.002598 -0.001417 0.000057 2 C 0.002832 -0.002905 0.005524 -0.005216 -0.004389 0.002190 3 H 0.000114 0.000151 -0.001473 0.001581 0.000392 0.000219 4 H 0.000374 -0.000377 0.000371 0.000343 -0.000303 0.000261 5 C -0.010252 0.008748 -0.005889 0.003148 0.005003 -0.003139 6 H -0.007364 0.002827 -0.002776 0.004109 0.003143 -0.001619 7 C 0.028187 -0.000962 -0.000139 -0.013692 -0.001388 -0.004596 8 H -0.000962 -0.019815 0.008481 -0.008384 -0.007058 0.017282 9 H -0.000139 0.008481 -0.001463 0.004639 0.004836 -0.013930 10 C -0.013692 -0.008384 0.004639 -0.075993 -0.008121 0.053403 11 H -0.001388 -0.007058 0.004836 -0.008121 -0.011434 0.024131 12 C -0.004596 0.017282 -0.013930 0.053403 0.024131 -0.029661 13 H 0.002912 0.002201 -0.001035 0.007906 0.003201 -0.012751 14 H 0.000060 -0.001121 0.001077 -0.011204 -0.002167 0.009943 15 H -0.001682 0.001784 -0.001483 0.017099 0.005358 -0.011322 16 O 0.000761 -0.000664 0.000713 -0.000823 -0.000230 0.000125 17 O 0.000461 -0.000539 0.000191 -0.000073 -0.000123 0.000125 18 H -0.000075 0.000114 -0.000032 0.000055 0.000025 -0.000035 19 O 0.010824 -0.001029 0.002839 0.032026 -0.010182 -0.034758 20 O 0.001327 0.000144 -0.000332 -0.003348 0.004272 0.004754 13 14 15 16 17 18 1 H -0.000030 0.000069 -0.000068 0.000233 -0.000044 0.000001 2 C 0.000201 -0.000229 0.000315 0.000763 -0.000139 0.000075 3 H -0.000001 -0.000051 0.000058 -0.000205 0.000015 -0.000006 4 H 0.000028 -0.000022 0.000033 -0.000101 0.000009 0.000011 5 C -0.001393 0.000282 -0.000274 0.000291 -0.000137 -0.000141 6 H -0.000138 -0.000016 -0.000008 -0.001889 0.000123 -0.000025 7 C 0.002912 0.000060 -0.001682 0.000761 0.000461 -0.000075 8 H 0.002201 -0.001121 0.001784 -0.000664 -0.000539 0.000114 9 H -0.001035 0.001077 -0.001483 0.000713 0.000191 -0.000032 10 C 0.007906 -0.011204 0.017099 -0.000823 -0.000073 0.000055 11 H 0.003201 -0.002167 0.005358 -0.000230 -0.000123 0.000025 12 C -0.012751 0.009943 -0.011322 0.000125 0.000125 -0.000035 13 H 0.000895 0.002278 -0.003313 -0.000031 0.000021 -0.000007 14 H 0.002278 -0.001255 0.002211 0.000018 -0.000010 0.000000 15 H -0.003313 0.002211 -0.006467 -0.000008 0.000015 -0.000002 16 O -0.000031 0.000018 -0.000008 0.000717 0.000055 0.000002 17 O 0.000021 -0.000010 0.000015 0.000055 0.000207 -0.000047 18 H -0.000007 0.000000 -0.000002 0.000002 -0.000047 0.000017 19 O 0.002654 0.001704 -0.010002 0.000488 -0.000119 0.000015 20 O -0.002942 0.000054 0.003328 -0.000129 0.000003 0.000003 19 20 1 H 0.001703 -0.000701 2 C 0.003266 -0.002476 3 H -0.000263 0.000027 4 H -0.000455 0.000032 5 C 0.000247 -0.000768 6 H -0.005895 0.002494 7 C 0.010824 0.001327 8 H -0.001029 0.000144 9 H 0.002839 -0.000332 10 C 0.032026 -0.003348 11 H -0.010182 0.004272 12 C -0.034758 0.004754 13 H 0.002654 -0.002942 14 H 0.001704 0.000054 15 H -0.010002 0.003328 16 O 0.000488 -0.000129 17 O -0.000119 0.000003 18 H 0.000015 0.000003 19 O 0.442052 -0.151309 20 O -0.151309 0.858299 Mulliken charges and spin densities: 1 2 1 H 0.337579 -0.000330 2 C -1.017175 -0.000477 3 H 0.251412 -0.000153 4 H 0.201438 0.000000 5 C 0.618470 -0.000767 6 H 0.318665 0.000658 7 C -0.569376 0.008231 8 H 0.220042 -0.000862 9 H 0.341849 0.000202 10 C 0.606717 -0.005143 11 H 0.314930 0.003550 12 C -1.123992 0.000678 13 H 0.252699 0.000656 14 H 0.250279 0.001620 15 H 0.261405 -0.004429 16 O -0.501950 0.000085 17 O -0.320431 -0.000006 18 H 0.175428 -0.000052 19 O -0.229658 0.283804 20 O -0.388331 0.712732 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.226747 -0.000960 5 C 0.937135 -0.000108 7 C -0.007485 0.007571 10 C 0.921647 -0.001593 12 C -0.359608 -0.001474 16 O -0.501950 0.000085 17 O -0.145003 -0.000058 19 O -0.229658 0.283804 20 O -0.388331 0.712732 Electronic spatial extent (au): = 1573.9555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8995 Y= 0.2232 Z= 1.3598 Tot= 1.6455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5071 YY= -54.5562 ZZ= -53.3454 XY= -4.8202 XZ= 9.9994 YZ= 1.3218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0376 YY= 0.9134 ZZ= 2.1242 XY= -4.8202 XZ= 9.9994 YZ= 1.3218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3805 YYY= 1.2046 ZZZ= -8.5988 XYY= 0.0565 XXY= -7.1849 XXZ= -11.8429 XZZ= -16.1932 YZZ= -3.9852 YYZ= -2.8325 XYZ= -1.2085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.9866 YYYY= -386.4929 ZZZZ= -278.1681 XXXY= 7.1856 XXXZ= 92.2454 YYYX= 7.8273 YYYZ= 1.6699 ZZZX= 20.5760 ZZZY= 4.3773 XXYY= -280.2028 XXZZ= -236.4370 YYZZ= -112.9274 XXYZ= 20.8455 YYXZ= 1.6107 ZZXY= 9.9105 N-N= 4.879307339067D+02 E-N=-2.142635367773D+03 KE= 4.946848232569D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.06538 0.02333 0.02181 2 C(13) 0.00021 0.23047 0.08224 0.07688 3 H(1) 0.00000 -0.00769 -0.00274 -0.00256 4 H(1) 0.00000 0.02231 0.00796 0.00744 5 C(13) 0.00018 0.20026 0.07146 0.06680 6 H(1) 0.00017 0.74243 0.26492 0.24765 7 C(13) 0.00037 0.41114 0.14670 0.13714 8 H(1) -0.00013 -0.58392 -0.20836 -0.19477 9 H(1) -0.00037 -1.67169 -0.59650 -0.55762 10 C(13) -0.00980 -11.01948 -3.93202 -3.67570 11 H(1) 0.00228 10.18237 3.63332 3.39647 12 C(13) 0.00566 6.35924 2.26914 2.12122 13 H(1) -0.00016 -0.72344 -0.25814 -0.24131 14 H(1) -0.00002 -0.08895 -0.03174 -0.02967 15 H(1) -0.00027 -1.20768 -0.43093 -0.40284 16 O(17) -0.00003 0.01552 0.00554 0.00518 17 O(17) 0.00002 -0.01159 -0.00414 -0.00387 18 H(1) 0.00000 -0.00669 -0.00239 -0.00223 19 O(17) 0.04044 -24.51473 -8.74747 -8.17724 20 O(17) 0.03835 -23.24748 -8.29528 -7.75453 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001394 -0.000643 -0.000751 2 Atom 0.002189 -0.001365 -0.000824 3 Atom 0.000903 -0.001052 0.000149 4 Atom 0.001535 -0.000620 -0.000915 5 Atom 0.005054 -0.003923 -0.001131 6 Atom 0.009417 -0.004705 -0.004713 7 Atom 0.003668 -0.002892 -0.000777 8 Atom 0.002569 0.000090 -0.002659 9 Atom 0.000557 -0.001703 0.001147 10 Atom -0.002475 -0.008911 0.011387 11 Atom -0.005669 -0.009809 0.015479 12 Atom 0.003454 -0.005205 0.001751 13 Atom -0.004982 0.005840 -0.000858 14 Atom -0.002698 -0.002045 0.004744 15 Atom -0.003328 -0.002225 0.005554 16 Atom 0.001412 -0.000838 -0.000575 17 Atom 0.001815 -0.000773 -0.001042 18 Atom 0.001468 -0.000657 -0.000810 19 Atom -0.017010 0.775225 -0.758216 20 Atom 0.033445 1.462193 -1.495638 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002878 -0.003090 0.002244 2 Atom -0.001556 -0.002324 0.000909 3 Atom -0.000622 -0.001730 0.000531 4 Atom -0.001229 -0.000954 0.000433 5 Atom 0.000001 -0.003489 0.000006 6 Atom -0.001236 -0.000072 -0.000196 7 Atom 0.005212 -0.006339 -0.003048 8 Atom 0.005052 -0.003259 -0.002560 9 Atom 0.001301 -0.003226 -0.001417 10 Atom 0.002504 -0.006520 -0.006920 11 Atom -0.000439 -0.008586 0.003913 12 Atom -0.010129 0.011535 -0.013379 13 Atom -0.000571 0.000262 -0.005730 14 Atom -0.000083 -0.000624 -0.003369 15 Atom -0.002358 0.005202 -0.009013 16 Atom 0.000866 -0.001574 -0.001314 17 Atom 0.001042 -0.000171 -0.000035 18 Atom 0.000603 0.000182 0.000053 19 Atom -1.167141 0.025957 -0.063493 20 Atom -2.167238 0.110734 -0.136365 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0030 -1.611 -0.575 -0.537 0.3427 -0.3914 0.8540 1 H(1) Bbb -0.0027 -1.426 -0.509 -0.476 0.6257 0.7732 0.1032 Bcc 0.0057 3.036 1.083 1.013 0.7007 -0.4990 -0.5099 Baa -0.0021 -0.283 -0.101 -0.094 0.3539 -0.3303 0.8750 2 C(13) Bbb -0.0019 -0.261 -0.093 -0.087 0.4266 0.8896 0.1632 Bcc 0.0041 0.544 0.194 0.181 0.8323 -0.3155 -0.4557 Baa -0.0013 -0.675 -0.241 -0.225 0.3464 -0.6564 0.6702 3 H(1) Bbb -0.0012 -0.651 -0.232 -0.217 0.5528 0.7200 0.4195 Bcc 0.0025 1.326 0.473 0.442 0.7579 -0.2252 -0.6122 Baa -0.0012 -0.664 -0.237 -0.221 0.2701 -0.1296 0.9541 4 H(1) Bbb -0.0012 -0.628 -0.224 -0.210 0.4146 0.9100 0.0063 Bcc 0.0024 1.292 0.461 0.431 0.8690 -0.3939 -0.2995 Baa -0.0039 -0.526 -0.188 -0.176 -0.0018 1.0000 -0.0045 5 C(13) Bbb -0.0027 -0.362 -0.129 -0.121 0.4103 0.0048 0.9119 Bcc 0.0066 0.889 0.317 0.296 0.9119 -0.0002 -0.4103 Baa -0.0050 -2.652 -0.946 -0.885 0.0704 0.7840 0.6168 6 H(1) Bbb -0.0046 -2.430 -0.867 -0.811 -0.0503 -0.6147 0.7871 Bcc 0.0095 5.082 1.813 1.695 0.9962 -0.0865 -0.0038 Baa -0.0059 -0.792 -0.283 -0.264 -0.6065 0.7296 -0.3160 7 C(13) Bbb -0.0049 -0.658 -0.235 -0.219 0.2513 0.5529 0.7944 Bcc 0.0108 1.450 0.517 0.484 0.7543 0.4024 -0.5187 Baa -0.0043 -2.269 -0.809 -0.757 0.2774 0.2277 0.9334 8 H(1) Bbb -0.0039 -2.066 -0.737 -0.689 -0.6194 0.7850 -0.0074 Bcc 0.0081 4.335 1.547 1.446 0.7344 0.5761 -0.3588 Baa -0.0024 -1.274 -0.455 -0.425 0.7474 -0.0488 0.6626 9 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 -0.1569 0.9561 0.2474 Bcc 0.0047 2.492 0.889 0.831 -0.6456 -0.2888 0.7070 Baa -0.0111 -1.487 -0.531 -0.496 -0.0708 0.9589 0.2748 10 C(13) Bbb -0.0051 -0.678 -0.242 -0.226 0.9338 -0.0332 0.3564 Bcc 0.0161 2.165 0.772 0.722 -0.3508 -0.2818 0.8930 Baa -0.0107 -5.716 -2.040 -1.907 -0.3430 0.9060 -0.2478 11 H(1) Bbb -0.0083 -4.441 -1.585 -1.481 0.8804 0.4021 0.2515 Bcc 0.0190 10.157 3.624 3.388 -0.3275 0.1319 0.9356 Baa -0.0156 -2.098 -0.749 -0.700 0.0896 0.8172 0.5694 12 C(13) Bbb -0.0081 -1.082 -0.386 -0.361 0.7921 0.2881 -0.5381 Bcc 0.0237 3.181 1.135 1.061 0.6038 -0.4992 0.6215 Baa -0.0050 -2.675 -0.954 -0.892 0.9969 0.0707 0.0347 13 H(1) Bbb -0.0041 -2.210 -0.789 -0.737 -0.0652 0.4939 0.8670 Bcc 0.0092 4.885 1.743 1.629 -0.0442 0.8666 -0.4970 Baa -0.0036 -1.896 -0.676 -0.632 0.3561 0.8561 0.3744 14 H(1) Bbb -0.0026 -1.394 -0.497 -0.465 0.9324 -0.3520 -0.0821 Bcc 0.0062 3.290 1.174 1.097 -0.0615 -0.3784 0.9236 Baa -0.0084 -4.472 -1.596 -1.492 -0.2487 0.7683 0.5898 15 H(1) Bbb -0.0050 -2.672 -0.953 -0.891 0.9140 0.3876 -0.1194 Bcc 0.0134 7.144 2.549 2.383 0.3204 -0.5094 0.7987 Baa -0.0021 0.152 0.054 0.051 0.1701 0.6526 0.7384 16 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.5982 0.6639 -0.4489 Bcc 0.0028 -0.205 -0.073 -0.068 0.7831 0.3653 -0.5033 Baa -0.0011 0.083 0.030 0.028 -0.3342 0.9102 -0.2446 17 O(17) Bbb -0.0010 0.076 0.027 0.025 -0.0324 0.2483 0.9681 Bcc 0.0022 -0.159 -0.057 -0.053 0.9419 0.3315 -0.0535 Baa -0.0008 -0.441 -0.157 -0.147 0.0369 -0.4144 0.9093 18 H(1) Bbb -0.0008 -0.435 -0.155 -0.145 -0.2633 0.8738 0.4089 Bcc 0.0016 0.876 0.312 0.292 0.9640 0.2545 0.0769 Baa -0.8560 61.943 22.103 20.662 0.7994 0.5783 0.1632 19 O(17) Bbb -0.7575 54.810 19.557 18.283 -0.1489 -0.0725 0.9862 Bcc 1.6135 -116.753 -41.660 -38.945 -0.5821 0.8126 -0.0281 Baa -1.5369 111.209 39.682 37.095 0.7856 0.5552 -0.2731 20 O(17) Bbb -1.4996 108.513 38.720 36.196 0.1997 0.1904 0.9612 Bcc 3.0365 -219.722 -78.402 -73.291 -0.5857 0.8096 -0.0387 --------------------------------------------------------------------------------- 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 -0.003009729 0.002332590 -0.000005348 2 6 0.000710066 0.000987702 0.000548097 3 1 0.000956917 -0.000000394 0.003726992 4 1 0.002893537 0.002727782 -0.001127793 5 6 -0.004660467 0.001625847 -0.001215194 6 1 -0.000134205 0.000538532 -0.003253340 7 6 0.000560411 -0.001000784 -0.000332004 8 1 0.000652367 -0.003130487 -0.001405619 9 1 0.000937337 -0.000963406 0.003469751 10 6 0.001416810 -0.000017099 0.005809049 11 1 -0.000912938 0.002795843 0.000850086 12 6 -0.001095294 -0.000605524 -0.000012446 13 1 -0.000074772 -0.003674275 -0.001301074 14 1 0.000225404 -0.000666541 0.004011411 15 1 -0.003830513 0.000740788 -0.000328601 16 8 0.006870137 0.010188671 0.009981321 17 8 -0.006458230 -0.017438666 -0.002522707 18 1 0.008237635 0.003465622 -0.007905576 19 8 0.013628636 -0.009833287 -0.004108179 20 8 -0.016913109 0.011927087 -0.004878827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017438666 RMS 0.005327268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021207424 RMS 0.003916510 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 --- 0.00288 0.00404 0.00417 0.00458 0.00516 Eigenvalues --- 0.00626 0.01158 0.03298 0.03918 0.03963 Eigenvalues --- 0.04787 0.04968 0.05003 0.05576 0.05645 Eigenvalues --- 0.05669 0.05770 0.07774 0.07786 0.08761 Eigenvalues --- 0.12511 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16686 0.16714 Eigenvalues --- 0.19220 0.19329 0.21990 0.25000 0.25000 Eigenvalues --- 0.28868 0.29666 0.29758 0.30055 0.33905 Eigenvalues --- 0.33964 0.34118 0.34126 0.34159 0.34173 Eigenvalues --- 0.34248 0.34286 0.34332 0.34340 0.34504 Eigenvalues --- 0.37103 0.39537 0.52496 0.61346 RFO step: Lambda=-3.66645090D-03 EMin= 2.88483645D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03464650 RMS(Int)= 0.00074238 Iteration 2 RMS(Cart)= 0.00068623 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06914 -0.00377 0.00000 -0.01089 -0.01089 2.05825 R2 2.07132 -0.00379 0.00000 -0.01098 -0.01098 2.06034 R3 2.06850 -0.00410 0.00000 -0.01182 -0.01182 2.05668 R4 2.88635 -0.00689 0.00000 -0.02293 -0.02293 2.86342 R5 2.07390 -0.00326 0.00000 -0.00950 -0.00950 2.06441 R6 2.90280 -0.00713 0.00000 -0.02438 -0.02438 2.87841 R7 2.72187 -0.00939 0.00000 -0.02354 -0.02354 2.69833 R8 2.07039 -0.00347 0.00000 -0.01005 -0.01005 2.06035 R9 2.07490 -0.00370 0.00000 -0.01080 -0.01080 2.06410 R10 2.88448 -0.00741 0.00000 -0.02461 -0.02461 2.85987 R11 2.06759 -0.00300 0.00000 -0.00866 -0.00866 2.05894 R12 2.87854 -0.00677 0.00000 -0.02224 -0.02224 2.85630 R13 2.79787 -0.00963 0.00000 -0.02762 -0.02762 2.77025 R14 2.07062 -0.00384 0.00000 -0.01113 -0.01113 2.05949 R15 2.07117 -0.00404 0.00000 -0.01172 -0.01172 2.05945 R16 2.06774 -0.00388 0.00000 -0.01118 -0.01118 2.05656 R17 2.75692 -0.01750 0.00000 -0.04670 -0.04670 2.71022 R18 1.84127 -0.01192 0.00000 -0.02255 -0.02255 1.81873 R19 2.49891 -0.02121 0.00000 -0.03436 -0.03436 2.46454 A1 1.89499 0.00054 0.00000 0.00230 0.00229 1.89728 A2 1.88365 0.00056 0.00000 0.00372 0.00372 1.88737 A3 1.92617 -0.00054 0.00000 -0.00362 -0.00363 1.92254 A4 1.89320 0.00070 0.00000 0.00490 0.00490 1.89810 A5 1.93675 -0.00071 0.00000 -0.00448 -0.00449 1.93226 A6 1.92776 -0.00047 0.00000 -0.00238 -0.00238 1.92538 A7 1.92222 0.00035 0.00000 0.00017 0.00013 1.92234 A8 1.99671 -0.00166 0.00000 -0.01035 -0.01036 1.98635 A9 1.81315 0.00092 0.00000 0.00510 0.00510 1.81825 A10 1.92151 0.00040 0.00000 -0.00050 -0.00052 1.92098 A11 1.88740 -0.00007 0.00000 0.00592 0.00591 1.89331 A12 1.91748 0.00015 0.00000 0.00084 0.00085 1.91833 A13 1.89472 0.00083 0.00000 0.00427 0.00426 1.89898 A14 1.89592 0.00072 0.00000 0.00196 0.00193 1.89785 A15 2.01452 -0.00245 0.00000 -0.01268 -0.01269 2.00182 A16 1.86772 -0.00016 0.00000 0.00540 0.00539 1.87310 A17 1.90106 0.00065 0.00000 0.00227 0.00227 1.90333 A18 1.88466 0.00056 0.00000 0.00003 0.00001 1.88467 A19 1.95981 0.00002 0.00000 -0.00181 -0.00180 1.95801 A20 1.98541 -0.00068 0.00000 -0.00518 -0.00518 1.98023 A21 1.84873 -0.00003 0.00000 -0.00133 -0.00133 1.84740 A22 1.92747 0.00031 0.00000 0.00245 0.00243 1.92990 A23 1.83468 0.00012 0.00000 0.00513 0.00512 1.83980 A24 1.89873 0.00032 0.00000 0.00155 0.00154 1.90027 A25 1.93517 -0.00074 0.00000 -0.00474 -0.00475 1.93042 A26 1.91665 -0.00046 0.00000 -0.00280 -0.00281 1.91384 A27 1.92476 -0.00049 0.00000 -0.00279 -0.00280 1.92196 A28 1.89244 0.00056 0.00000 0.00302 0.00301 1.89546 A29 1.90146 0.00065 0.00000 0.00400 0.00399 1.90545 A30 1.89252 0.00053 0.00000 0.00365 0.00365 1.89617 A31 1.88558 -0.00256 0.00000 -0.01010 -0.01010 1.87548 A32 1.74687 -0.00061 0.00000 -0.00374 -0.00374 1.74313 A33 1.95580 -0.00382 0.00000 -0.01508 -0.01508 1.94072 D1 -1.05145 0.00027 0.00000 0.00533 0.00533 -1.04611 D2 1.12363 -0.00017 0.00000 -0.00305 -0.00304 1.12059 D3 -3.06920 -0.00028 0.00000 -0.00426 -0.00427 -3.07347 D4 3.13029 0.00042 0.00000 0.00778 0.00778 3.13807 D5 -0.97782 -0.00003 0.00000 -0.00060 -0.00059 -0.97842 D6 1.11254 -0.00014 0.00000 -0.00181 -0.00182 1.11071 D7 1.03004 0.00032 0.00000 0.00614 0.00614 1.03619 D8 -3.07807 -0.00012 0.00000 -0.00224 -0.00223 -3.08030 D9 -0.98771 -0.00023 0.00000 -0.00345 -0.00346 -0.99117 D10 2.99189 0.00059 0.00000 0.01782 0.01782 3.00971 D11 0.96675 -0.00005 0.00000 0.00806 0.00805 0.97481 D12 -1.15203 0.00036 0.00000 0.01521 0.01520 -1.13682 D13 -1.11585 0.00012 0.00000 0.00979 0.00980 -1.10605 D14 -3.14098 -0.00052 0.00000 0.00003 0.00004 -3.14095 D15 1.02342 -0.00011 0.00000 0.00719 0.00719 1.03061 D16 0.96091 0.00037 0.00000 0.01728 0.01729 0.97820 D17 -1.06422 -0.00027 0.00000 0.00752 0.00752 -1.05670 D18 3.10019 0.00014 0.00000 0.01468 0.01467 3.11486 D19 2.99687 0.00072 0.00000 0.00445 0.00446 3.00133 D20 0.95468 -0.00010 0.00000 -0.00089 -0.00090 0.95378 D21 -1.14291 -0.00063 0.00000 -0.00438 -0.00439 -1.14730 D22 0.92193 0.00004 0.00000 0.00140 0.00140 0.92333 D23 3.12712 -0.00009 0.00000 -0.00108 -0.00107 3.12604 D24 -1.07143 -0.00010 0.00000 -0.00303 -0.00302 -1.07445 D25 3.05782 -0.00011 0.00000 -0.00018 -0.00019 3.05764 D26 -1.02017 -0.00023 0.00000 -0.00267 -0.00267 -1.02284 D27 1.06446 -0.00024 0.00000 -0.00462 -0.00461 1.05985 D28 -1.20292 0.00034 0.00000 0.00741 0.00740 -1.19552 D29 1.00228 0.00022 0.00000 0.00492 0.00492 1.00719 D30 3.08691 0.00021 0.00000 0.00297 0.00297 3.08988 D31 0.95981 -0.00002 0.00000 -0.00042 -0.00041 0.95940 D32 -1.13120 0.00005 0.00000 0.00064 0.00064 -1.13056 D33 3.06741 -0.00002 0.00000 -0.00037 -0.00037 3.06704 D34 -3.10129 -0.00027 0.00000 -0.00498 -0.00498 -3.10627 D35 1.09088 -0.00021 0.00000 -0.00392 -0.00393 1.08695 D36 -0.99369 -0.00027 0.00000 -0.00493 -0.00493 -0.99863 D37 -1.09618 0.00022 0.00000 0.00339 0.00340 -1.09278 D38 3.09599 0.00028 0.00000 0.00445 0.00445 3.10044 D39 1.01142 0.00022 0.00000 0.00344 0.00345 1.01487 D40 2.80685 0.00032 0.00000 0.00998 0.00998 2.81683 D41 0.72896 0.00025 0.00000 0.01021 0.01022 0.73917 D42 -1.33562 -0.00033 0.00000 0.00388 0.00387 -1.33175 D43 -2.00000 0.00081 0.00000 0.09132 0.09132 -1.90868 Item Value Threshold Converged? Maximum Force 0.021207 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 0.163174 0.001800 NO RMS Displacement 0.034675 0.001200 NO Predicted change in Energy=-1.869587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291912 -2.282792 -0.685372 2 6 0 -1.239181 -1.750470 -0.760359 3 1 0 -1.452637 -1.563154 -1.813006 4 1 0 -2.020253 -2.389812 -0.353339 5 6 0 -1.169105 -0.448769 0.012083 6 1 0 -0.958512 -0.647309 1.065484 7 6 0 -0.156533 0.543264 -0.545303 8 1 0 -0.267199 1.491602 -0.018862 9 1 0 -0.387097 0.726383 -1.597143 10 6 0 1.285517 0.093190 -0.454547 11 1 0 1.437144 -0.892751 -0.892763 12 6 0 2.264118 1.088465 -1.034513 13 1 0 2.136676 2.066457 -0.570796 14 1 0 2.094500 1.187257 -2.106504 15 1 0 3.284869 0.746974 -0.873826 16 8 0 -2.486899 0.091099 -0.092059 17 8 0 -2.553883 1.232554 0.773667 18 1 0 -3.129510 0.884208 1.461835 19 8 0 1.565103 -0.068797 0.975353 20 8 0 2.619783 -0.811265 1.168429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089177 0.000000 3 H 1.771078 1.090283 0.000000 4 H 1.763196 1.088347 1.770926 0.000000 5 C 2.149313 1.515256 2.157126 2.150729 0.000000 6 H 2.486897 2.151614 3.060823 2.485291 1.092438 7 C 2.832762 2.545504 2.779200 3.480408 1.523191 8 H 3.832871 3.464909 3.735740 4.272055 2.139961 9 H 3.145715 2.749738 2.534552 3.731612 2.140590 10 C 2.861268 3.141130 3.476546 4.135657 2.556683 11 H 2.228197 2.813526 3.105981 3.806017 2.794351 12 C 4.245064 4.517501 4.631566 5.560418 3.904545 13 H 4.982683 5.099144 5.253601 6.098006 4.194555 14 H 4.444752 4.642820 4.498120 5.727147 4.220913 15 H 4.691307 5.168861 5.353757 6.185035 4.696011 16 O 3.287148 2.322671 2.601521 2.537902 1.427896 17 O 4.427523 3.602791 3.964795 3.830984 2.307481 18 H 4.763648 3.931032 4.418831 3.904423 2.778813 19 O 3.332910 3.701990 4.372048 4.472954 2.923724 20 O 3.752324 4.415193 5.102832 5.132010 3.977965 6 7 8 9 10 6 H 0.000000 7 C 2.157607 0.000000 8 H 2.495728 1.090290 0.000000 9 H 3.050103 1.092273 1.758097 0.000000 10 C 2.809714 1.513377 2.134550 2.122285 0.000000 11 H 3.103891 2.173171 3.058370 2.538819 1.089543 12 C 4.219981 2.529056 2.757106 2.734337 1.511488 13 H 4.429686 2.753102 2.532529 3.036217 2.152154 14 H 4.769488 2.814112 3.166780 2.574913 2.140187 15 H 4.869417 3.463044 3.728622 3.742585 2.144910 16 O 2.054536 2.416710 2.625611 2.660457 3.789792 17 O 2.482791 2.821717 2.433953 3.251447 4.188991 18 H 2.686237 3.603254 3.279362 4.111336 4.877570 19 O 2.590643 2.377193 2.603967 3.325828 1.465954 20 O 3.583528 3.532642 3.879114 4.365098 2.287434 11 12 13 14 15 11 H 0.000000 12 C 2.151557 0.000000 13 H 3.057764 1.089836 0.000000 14 H 2.496341 1.089815 1.770077 0.000000 15 H 2.470454 1.088287 1.775164 1.769272 0.000000 16 O 4.123979 4.945212 5.050611 5.123355 5.861283 17 O 4.818942 5.148146 4.950183 5.468537 6.086135 18 H 5.436547 5.946823 5.767323 6.333653 6.827767 19 O 2.045759 2.422279 2.697514 3.369833 2.653778 20 O 2.377769 2.930602 3.396996 3.872364 2.653536 16 17 18 19 20 16 O 0.000000 17 O 1.434185 0.000000 18 H 1.859182 0.962428 0.000000 19 O 4.193287 4.324377 4.815006 0.000000 20 O 5.336787 5.576724 6.001257 1.304180 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.277518 2.273715 0.712989 2 6 0 -1.226600 1.743550 0.779884 3 1 0 -1.440851 1.541189 1.829581 4 1 0 -2.005434 2.391578 0.382423 5 6 0 -1.160827 0.453355 -0.011994 6 1 0 -0.949401 0.666959 -1.062276 7 6 0 -0.151715 -0.550365 0.530548 8 1 0 -0.265522 -1.490317 -0.010073 9 1 0 -0.383060 -0.748460 1.579499 10 6 0 1.291868 -0.103883 0.446701 11 1 0 1.446776 0.874852 0.899676 12 6 0 2.266996 -1.111067 1.011768 13 1 0 2.136303 -2.081553 0.533417 14 1 0 2.096879 -1.225354 2.082140 15 1 0 3.288924 -0.770674 0.856326 16 8 0 -2.480463 -0.083535 0.083903 17 8 0 -2.551191 -1.211638 -0.798858 18 1 0 -3.125527 -0.851052 -1.481781 19 8 0 1.572221 0.078588 -0.980579 20 8 0 2.629446 0.820282 -1.162387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4732722 0.8465665 0.8086479 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 493.4876000140 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 = 493.4758639218 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.13D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.007151 -0.001098 0.001390 Ang= -0.84 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) = -497.865597816 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000491143 -0.000402640 -0.000154424 2 6 0.000935819 -0.000915680 0.000330736 3 1 0.000021590 -0.000038431 -0.000036573 4 1 0.000034786 -0.000195861 -0.000184375 5 6 -0.003129823 -0.000391810 -0.002595135 6 1 0.000078965 -0.000107831 0.000444951 7 6 0.000144674 0.000126383 -0.000925119 8 1 0.000324752 0.000068474 -0.000219541 9 1 -0.000377466 0.000079890 0.000124220 10 6 -0.000569407 0.001278567 0.003193606 11 1 0.000007455 0.000180628 -0.000161426 12 6 0.000532795 -0.000074831 -0.000617950 13 1 0.000026072 0.000069519 -0.000051972 14 1 0.000140118 0.000099331 0.000077433 15 1 0.000148047 0.000239234 -0.000178167 16 8 0.003167642 0.004343608 0.003522738 17 8 -0.003072033 -0.005036133 -0.002196463 18 1 0.000342927 0.002100620 0.000883081 19 8 0.004568327 -0.003583632 -0.002661741 20 8 -0.002834096 0.002160594 0.001406120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005036133 RMS 0.001708826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005456300 RMS 0.001066055 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= -1.84D-03 DEPred=-1.87D-03 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2270D-01 Trust test= 9.85D-01 RLast= 1.41D-01 DXMaxT set to 4.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00404 0.00417 0.00458 0.00523 Eigenvalues --- 0.00626 0.01158 0.03373 0.03939 0.04019 Eigenvalues --- 0.04822 0.05005 0.05065 0.05619 0.05686 Eigenvalues --- 0.05701 0.05801 0.07676 0.07740 0.08631 Eigenvalues --- 0.12412 0.15689 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16147 0.16594 0.16648 Eigenvalues --- 0.19169 0.19316 0.22105 0.24108 0.25044 Eigenvalues --- 0.29053 0.29701 0.29934 0.31251 0.33912 Eigenvalues --- 0.33936 0.34119 0.34141 0.34164 0.34198 Eigenvalues --- 0.34261 0.34305 0.34333 0.34367 0.35562 Eigenvalues --- 0.36861 0.40326 0.52516 0.58609 RFO step: Lambda=-4.77612135D-04 EMin= 2.89492953D-03 Quartic linear search produced a step of -0.01255. Iteration 1 RMS(Cart)= 0.01016209 RMS(Int)= 0.00009556 Iteration 2 RMS(Cart)= 0.00010562 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 -0.00024 0.00014 -0.00225 -0.00212 2.05613 R2 2.06034 0.00002 0.00014 -0.00151 -0.00137 2.05897 R3 2.05668 0.00002 0.00015 -0.00164 -0.00149 2.05519 R4 2.86342 0.00134 0.00029 0.00114 0.00143 2.86485 R5 2.06441 0.00046 0.00012 -0.00002 0.00010 2.06451 R6 2.87841 0.00183 0.00031 0.00274 0.00305 2.88146 R7 2.69833 -0.00003 0.00030 -0.00346 -0.00317 2.69516 R8 2.06035 -0.00008 0.00013 -0.00167 -0.00155 2.05880 R9 2.06410 -0.00003 0.00014 -0.00163 -0.00149 2.06260 R10 2.85987 0.00187 0.00031 0.00266 0.00297 2.86284 R11 2.05894 -0.00010 0.00011 -0.00152 -0.00142 2.05752 R12 2.85630 0.00106 0.00028 0.00030 0.00057 2.85687 R13 2.77025 -0.00074 0.00035 -0.00607 -0.00572 2.76453 R14 2.05949 0.00004 0.00014 -0.00149 -0.00135 2.05814 R15 2.05945 -0.00009 0.00015 -0.00194 -0.00179 2.05766 R16 2.05656 0.00004 0.00014 -0.00150 -0.00136 2.05520 R17 2.71022 -0.00300 0.00059 -0.01469 -0.01410 2.69612 R18 1.81873 -0.00033 0.00028 -0.00386 -0.00358 1.81515 R19 2.46454 -0.00331 0.00043 -0.01026 -0.00983 2.45472 A1 1.89728 -0.00026 -0.00003 -0.00063 -0.00065 1.89662 A2 1.88737 -0.00049 -0.00005 -0.00236 -0.00241 1.88496 A3 1.92254 0.00077 0.00005 0.00466 0.00470 1.92724 A4 1.89810 -0.00015 -0.00006 -0.00102 -0.00108 1.89702 A5 1.93226 -0.00012 0.00006 -0.00146 -0.00141 1.93085 A6 1.92538 0.00023 0.00003 0.00071 0.00074 1.92611 A7 1.92234 -0.00020 0.00000 -0.00435 -0.00435 1.91799 A8 1.98635 0.00006 0.00013 0.00099 0.00109 1.98744 A9 1.81825 0.00027 -0.00006 0.00598 0.00589 1.82415 A10 1.92098 -0.00009 0.00001 -0.00348 -0.00347 1.91751 A11 1.89331 -0.00032 -0.00007 -0.00420 -0.00426 1.88905 A12 1.91833 0.00028 -0.00001 0.00535 0.00532 1.92365 A13 1.89898 -0.00011 -0.00005 0.00075 0.00070 1.89968 A14 1.89785 -0.00068 -0.00002 -0.00246 -0.00250 1.89535 A15 2.00182 0.00140 0.00016 0.00536 0.00552 2.00734 A16 1.87310 0.00012 -0.00007 -0.00196 -0.00202 1.87108 A17 1.90333 -0.00078 -0.00003 -0.00474 -0.00476 1.89857 A18 1.88467 -0.00002 0.00000 0.00260 0.00260 1.88727 A19 1.95801 -0.00012 0.00002 -0.00352 -0.00351 1.95450 A20 1.98023 -0.00024 0.00007 -0.00075 -0.00071 1.97952 A21 1.84740 0.00074 0.00002 0.00764 0.00765 1.85505 A22 1.92990 -0.00003 -0.00003 -0.00422 -0.00426 1.92564 A23 1.83980 -0.00022 -0.00006 -0.00097 -0.00102 1.83878 A24 1.90027 -0.00009 -0.00002 0.00263 0.00259 1.90287 A25 1.93042 -0.00001 0.00006 -0.00088 -0.00082 1.92960 A26 1.91384 0.00014 0.00004 0.00031 0.00035 1.91419 A27 1.92196 0.00044 0.00004 0.00260 0.00263 1.92459 A28 1.89546 -0.00013 -0.00004 -0.00088 -0.00092 1.89453 A29 1.90545 -0.00019 -0.00005 -0.00032 -0.00037 1.90508 A30 1.89617 -0.00027 -0.00005 -0.00088 -0.00093 1.89524 A31 1.87548 0.00546 0.00013 0.02005 0.02018 1.89566 A32 1.74313 0.00414 0.00005 0.02495 0.02500 1.76814 A33 1.94072 0.00473 0.00019 0.01649 0.01668 1.95740 D1 -1.04611 0.00005 -0.00007 0.01382 0.01375 -1.03236 D2 1.12059 -0.00018 0.00004 0.00656 0.00660 1.12718 D3 -3.07347 0.00037 0.00005 0.01752 0.01758 -3.05589 D4 3.13807 -0.00004 -0.00010 0.01251 0.01241 -3.13270 D5 -0.97842 -0.00028 0.00001 0.00525 0.00526 -0.97316 D6 1.11071 0.00028 0.00002 0.01622 0.01624 1.12696 D7 1.03619 0.00007 -0.00008 0.01428 0.01420 1.05039 D8 -3.08030 -0.00016 0.00003 0.00702 0.00705 -3.07325 D9 -0.99117 0.00039 0.00004 0.01798 0.01803 -0.97314 D10 3.00971 0.00020 -0.00022 -0.00144 -0.00166 3.00804 D11 0.97481 0.00049 -0.00010 0.00183 0.00173 0.97654 D12 -1.13682 0.00008 -0.00019 -0.00331 -0.00349 -1.14031 D13 -1.10605 -0.00009 -0.00012 -0.00917 -0.00929 -1.11534 D14 -3.14095 0.00020 0.00000 -0.00589 -0.00589 3.13634 D15 1.03061 -0.00022 -0.00009 -0.01103 -0.01112 1.01949 D16 0.97820 -0.00037 -0.00022 -0.01318 -0.01340 0.96480 D17 -1.05670 -0.00008 -0.00009 -0.00990 -0.01000 -1.06670 D18 3.11486 -0.00049 -0.00018 -0.01504 -0.01523 3.09963 D19 3.00133 -0.00030 -0.00006 -0.01180 -0.01187 2.98946 D20 0.95378 -0.00007 0.00001 -0.00791 -0.00790 0.94588 D21 -1.14730 0.00008 0.00006 -0.00428 -0.00421 -1.15150 D22 0.92333 0.00011 -0.00002 0.00938 0.00937 0.93270 D23 3.12604 -0.00024 0.00001 0.00005 0.00007 3.12612 D24 -1.07445 0.00000 0.00004 0.00788 0.00793 -1.06653 D25 3.05764 0.00035 0.00000 0.01050 0.01049 3.06813 D26 -1.02284 0.00000 0.00003 0.00117 0.00120 -1.02164 D27 1.05985 0.00024 0.00006 0.00899 0.00905 1.06890 D28 -1.19552 0.00007 -0.00009 0.00708 0.00697 -1.18855 D29 1.00719 -0.00028 -0.00006 -0.00225 -0.00232 1.00487 D30 3.08988 -0.00004 -0.00004 0.00557 0.00553 3.09541 D31 0.95940 0.00033 0.00001 0.00557 0.00558 0.96498 D32 -1.13056 0.00040 -0.00001 0.00702 0.00701 -1.12355 D33 3.06704 0.00037 0.00000 0.00631 0.00631 3.07335 D34 -3.10627 -0.00006 0.00006 -0.00327 -0.00321 -3.10948 D35 1.08695 0.00002 0.00005 -0.00183 -0.00177 1.08518 D36 -0.99863 -0.00002 0.00006 -0.00254 -0.00247 -1.00110 D37 -1.09278 -0.00039 -0.00004 -0.00527 -0.00532 -1.09810 D38 3.10044 -0.00031 -0.00006 -0.00383 -0.00388 3.09656 D39 1.01487 -0.00035 -0.00004 -0.00454 -0.00458 1.01028 D40 2.81683 0.00008 -0.00013 0.01009 0.00996 2.82678 D41 0.73917 -0.00003 -0.00013 0.01096 0.01083 0.75001 D42 -1.33175 0.00017 -0.00005 0.01511 0.01507 -1.31668 D43 -1.90868 0.00003 -0.00115 0.02016 0.01902 -1.88966 Item Value Threshold Converged? Maximum Force 0.005456 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.038926 0.001800 NO RMS Displacement 0.010113 0.001200 NO Predicted change in Energy=-2.404184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.305848 -2.294892 -0.679955 2 6 0 -1.245515 -1.752549 -0.762154 3 1 0 -1.449605 -1.566210 -1.816081 4 1 0 -2.034461 -2.384411 -0.360787 5 6 0 -1.172312 -0.447915 0.006524 6 1 0 -0.958457 -0.648069 1.059018 7 6 0 -0.153230 0.540143 -0.550473 8 1 0 -0.262865 1.490321 -0.028851 9 1 0 -0.382507 0.720872 -1.602187 10 6 0 1.291217 0.093944 -0.452733 11 1 0 1.444976 -0.889047 -0.894954 12 6 0 2.268462 1.090163 -1.034155 13 1 0 2.139537 2.067386 -0.570902 14 1 0 2.097561 1.189185 -2.104957 15 1 0 3.290010 0.752231 -0.875900 16 8 0 -2.487557 0.095832 -0.086062 17 8 0 -2.574481 1.227273 0.778705 18 1 0 -3.133904 0.885274 1.480638 19 8 0 1.573084 -0.074256 0.972893 20 8 0 2.630884 -0.798941 1.180833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088056 0.000000 3 H 1.769164 1.089559 0.000000 4 H 1.760110 1.087558 1.769009 0.000000 5 C 2.152519 1.516013 2.156239 2.151334 0.000000 6 H 2.482328 2.149173 3.057843 2.487672 1.092492 7 C 2.842090 2.548397 2.778322 3.482532 1.524805 8 H 3.841045 3.466921 3.734290 4.273440 2.141286 9 H 3.154555 2.751045 2.532823 3.729988 2.139581 10 C 2.882496 3.152821 3.482374 4.148594 2.563884 11 H 2.255662 2.828783 3.112174 3.824648 2.803116 12 C 4.267450 4.528027 4.635920 5.571467 3.909939 13 H 5.002126 5.107548 5.256940 6.106137 4.198630 14 H 4.466071 4.651136 4.500893 5.734660 4.222620 15 H 4.717367 5.182456 5.359390 6.201118 4.704396 16 O 3.290611 2.327290 2.613942 2.536213 1.426219 17 O 4.436218 3.608287 3.975149 3.825484 2.317023 18 H 4.772790 3.943886 4.440157 3.910302 2.792534 19 O 3.345671 3.711004 4.375037 4.486636 2.934397 20 O 3.784811 4.439710 5.120604 5.162921 3.995812 6 7 8 9 10 6 H 0.000000 7 C 2.156548 0.000000 8 H 2.498004 1.089472 0.000000 9 H 3.047578 1.091483 1.755493 0.000000 10 C 2.810161 1.514950 2.131834 2.125002 0.000000 11 H 3.106858 2.171523 3.054218 2.536082 1.088794 12 C 4.220881 2.530033 2.752886 2.736179 1.511792 13 H 4.430339 2.754935 2.529497 3.039301 2.151298 14 H 4.767126 2.811358 3.157928 2.573486 2.139997 15 H 4.873831 3.465081 3.726284 3.743776 2.146529 16 O 2.050059 2.421192 2.626238 2.668435 3.796522 17 O 2.491389 2.846282 2.462704 3.275644 4.212422 18 H 2.694712 3.623388 3.299622 4.135339 4.893446 19 O 2.597187 2.382916 2.611915 3.329805 1.462925 20 O 3.594575 3.541448 3.883019 4.374420 2.293575 11 12 13 14 15 11 H 0.000000 12 C 2.148204 0.000000 13 H 3.054164 1.089123 0.000000 14 H 2.491790 1.088866 1.768141 0.000000 15 H 2.469475 1.087567 1.773766 1.767327 0.000000 16 O 4.133897 4.950484 5.052929 5.127832 5.868133 17 O 4.841072 5.172946 4.974856 5.490441 6.111927 18 H 5.455070 5.962527 5.780604 6.349573 6.843803 19 O 2.041849 2.422326 2.700148 3.368162 2.654987 20 O 2.392360 2.933638 3.394970 3.877304 2.659085 16 17 18 19 20 16 O 0.000000 17 O 1.426723 0.000000 18 H 1.869635 0.960534 0.000000 19 O 4.199895 4.351320 4.830552 0.000000 20 O 5.348278 5.600274 6.013255 1.298979 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.293705 2.288383 0.701699 2 6 0 -1.234733 1.747430 0.777220 3 1 0 -1.439614 1.549165 1.828815 4 1 0 -2.021993 2.385934 0.383116 5 6 0 -1.164507 0.451785 -0.006788 6 1 0 -0.949829 0.663824 -1.056784 7 6 0 -0.148041 -0.545294 0.538794 8 1 0 -0.259856 -1.488974 0.005958 9 1 0 -0.378093 -0.737861 1.588236 10 6 0 1.297533 -0.101542 0.446741 11 1 0 1.453578 0.875776 0.900582 12 6 0 2.272135 -1.106967 1.016639 13 1 0 2.140945 -2.078331 0.541843 14 1 0 2.100654 -1.218202 2.086148 15 1 0 3.294563 -0.769715 0.862677 16 8 0 -2.481119 -0.089765 0.078996 17 8 0 -2.570562 -1.210700 -0.799095 18 1 0 -3.128918 -0.859056 -1.497100 19 8 0 1.580262 0.082782 -0.976718 20 8 0 2.639912 0.807256 -1.175785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4700597 0.8402070 0.8040952 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 492.9555325938 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 = 492.9438080269 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001773 -0.000007 0.000057 Ang= 0.20 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) = -497.865809020 A.U. after 15 cycles NFock= 15 Conv=0.68D-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 0.000485065 -0.000113846 0.000097801 2 6 -0.000162670 0.000335935 -0.000057836 3 1 -0.000132325 -0.000087320 -0.000608895 4 1 -0.000455785 -0.000316410 0.000136682 5 6 -0.000507667 0.000117626 0.000794428 6 1 0.000399016 -0.000157875 0.000653793 7 6 -0.000040057 0.000007906 0.000281071 8 1 -0.000288652 0.000610683 0.000313969 9 1 0.000097940 0.000110073 -0.000472344 10 6 0.000332932 -0.000566217 0.000649879 11 1 0.000029639 -0.000685884 -0.000514629 12 6 0.000099110 0.000173284 -0.000192848 13 1 0.000034946 0.000573291 0.000180875 14 1 -0.000037853 0.000085629 -0.000504477 15 1 0.000472134 -0.000097374 0.000066762 16 8 -0.000506363 0.000858011 0.000295244 17 8 0.001517109 -0.000124402 -0.002250902 18 1 -0.000812572 -0.000985698 0.001185400 19 8 -0.000964213 0.000548082 0.000091363 20 8 0.000440269 -0.000285497 -0.000145336 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250902 RMS 0.000563953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001690776 RMS 0.000394965 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.11D-04 DEPred=-2.40D-04 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-02 DXNew= 7.1090D-01 2.3285D-01 Trust test= 8.78D-01 RLast= 7.76D-02 DXMaxT set to 4.23D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00401 0.00416 0.00458 0.00499 Eigenvalues --- 0.00625 0.01172 0.03345 0.03942 0.04040 Eigenvalues --- 0.04808 0.04959 0.05129 0.05619 0.05676 Eigenvalues --- 0.05679 0.05794 0.07674 0.07720 0.08687 Eigenvalues --- 0.12531 0.15825 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16264 0.16669 0.17024 Eigenvalues --- 0.19279 0.19465 0.22075 0.24627 0.25394 Eigenvalues --- 0.28926 0.29702 0.29841 0.30396 0.33918 Eigenvalues --- 0.33963 0.34121 0.34140 0.34162 0.34218 Eigenvalues --- 0.34262 0.34308 0.34330 0.34842 0.36168 Eigenvalues --- 0.37192 0.40394 0.54016 0.59303 RFO step: Lambda=-6.65145179D-05 EMin= 2.89985862D-03 Quartic linear search produced a step of -0.10388. Iteration 1 RMS(Cart)= 0.01291878 RMS(Int)= 0.00048875 Iteration 2 RMS(Cart)= 0.00048098 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05613 0.00048 0.00022 0.00077 0.00099 2.05712 R2 2.05897 0.00060 0.00014 0.00126 0.00140 2.06036 R3 2.05519 0.00056 0.00015 0.00113 0.00129 2.05647 R4 2.86485 0.00039 -0.00015 0.00155 0.00140 2.86625 R5 2.06451 0.00074 -0.00001 0.00197 0.00196 2.06647 R6 2.88146 0.00052 -0.00032 0.00236 0.00205 2.88351 R7 2.69516 -0.00023 0.00033 -0.00123 -0.00090 2.69427 R8 2.05880 0.00071 0.00016 0.00150 0.00166 2.06047 R9 2.06260 0.00045 0.00016 0.00085 0.00101 2.06361 R10 2.86284 0.00044 -0.00031 0.00206 0.00176 2.86460 R11 2.05752 0.00083 0.00015 0.00183 0.00198 2.05950 R12 2.85687 0.00103 -0.00006 0.00321 0.00315 2.86003 R13 2.76453 -0.00018 0.00059 -0.00179 -0.00119 2.76333 R14 2.05814 0.00059 0.00014 0.00123 0.00137 2.05951 R15 2.05766 0.00051 0.00019 0.00092 0.00111 2.05877 R16 2.05520 0.00048 0.00014 0.00095 0.00109 2.05629 R17 2.69612 -0.00157 0.00146 -0.00704 -0.00558 2.69054 R18 1.81515 0.00169 0.00037 0.00205 0.00243 1.81757 R19 2.45472 0.00049 0.00102 -0.00156 -0.00054 2.45417 A1 1.89662 -0.00002 0.00007 -0.00033 -0.00026 1.89636 A2 1.88496 0.00010 0.00025 -0.00021 0.00005 1.88500 A3 1.92724 -0.00028 -0.00049 -0.00052 -0.00100 1.92624 A4 1.89702 -0.00015 0.00011 -0.00088 -0.00077 1.89625 A5 1.93085 0.00031 0.00015 0.00146 0.00161 1.93246 A6 1.92611 0.00004 -0.00008 0.00041 0.00033 1.92644 A7 1.91799 0.00001 0.00045 -0.00001 0.00045 1.91844 A8 1.98744 0.00021 -0.00011 0.00041 0.00030 1.98774 A9 1.82415 -0.00009 -0.00061 0.00022 -0.00039 1.82375 A10 1.91751 -0.00011 0.00036 -0.00137 -0.00101 1.91650 A11 1.88905 0.00025 0.00044 0.00195 0.00239 1.89144 A12 1.92365 -0.00025 -0.00055 -0.00102 -0.00157 1.92208 A13 1.89968 -0.00016 -0.00007 -0.00063 -0.00070 1.89898 A14 1.89535 0.00018 0.00026 0.00030 0.00057 1.89592 A15 2.00734 -0.00003 -0.00057 0.00129 0.00072 2.00806 A16 1.87108 -0.00002 0.00021 -0.00079 -0.00058 1.87050 A17 1.89857 0.00022 0.00049 0.00083 0.00132 1.89989 A18 1.88727 -0.00019 -0.00027 -0.00115 -0.00142 1.88586 A19 1.95450 0.00002 0.00036 -0.00109 -0.00072 1.95377 A20 1.97952 0.00005 0.00007 -0.00052 -0.00044 1.97907 A21 1.85505 -0.00035 -0.00080 -0.00049 -0.00128 1.85377 A22 1.92564 -0.00008 0.00044 -0.00090 -0.00046 1.92518 A23 1.83878 0.00014 0.00011 0.00177 0.00187 1.84066 A24 1.90287 0.00021 -0.00027 0.00153 0.00126 1.90413 A25 1.92960 0.00017 0.00009 0.00080 0.00088 1.93048 A26 1.91419 0.00005 -0.00004 0.00036 0.00032 1.91450 A27 1.92459 0.00003 -0.00027 0.00073 0.00046 1.92505 A28 1.89453 -0.00010 0.00010 -0.00066 -0.00056 1.89397 A29 1.90508 -0.00011 0.00004 -0.00071 -0.00067 1.90442 A30 1.89524 -0.00005 0.00010 -0.00057 -0.00047 1.89477 A31 1.89566 -0.00131 -0.00210 0.00019 -0.00191 1.89375 A32 1.76814 -0.00064 -0.00260 0.00242 -0.00018 1.76796 A33 1.95740 -0.00056 -0.00173 0.00203 0.00030 1.95769 D1 -1.03236 0.00009 -0.00143 0.00562 0.00419 -1.02816 D2 1.12718 0.00010 -0.00069 0.00412 0.00344 1.13062 D3 -3.05589 -0.00015 -0.00183 0.00324 0.00142 -3.05447 D4 -3.13270 0.00010 -0.00129 0.00541 0.00412 -3.12858 D5 -0.97316 0.00011 -0.00055 0.00391 0.00337 -0.96979 D6 1.12696 -0.00014 -0.00169 0.00304 0.00135 1.12830 D7 1.05039 0.00006 -0.00148 0.00530 0.00382 1.05421 D8 -3.07325 0.00007 -0.00073 0.00380 0.00306 -3.07019 D9 -0.97314 -0.00018 -0.00187 0.00292 0.00105 -0.97209 D10 3.00804 -0.00012 0.00017 -0.00020 -0.00003 3.00802 D11 0.97654 -0.00011 -0.00018 0.00092 0.00074 0.97728 D12 -1.14031 0.00003 0.00036 0.00130 0.00166 -1.13865 D13 -1.11534 -0.00005 0.00097 -0.00096 0.00000 -1.11534 D14 3.13634 -0.00003 0.00061 0.00015 0.00077 3.13711 D15 1.01949 0.00010 0.00115 0.00054 0.00169 1.02118 D16 0.96480 0.00003 0.00139 -0.00004 0.00135 0.96615 D17 -1.06670 0.00005 0.00104 0.00108 0.00212 -1.06459 D18 3.09963 0.00018 0.00158 0.00146 0.00304 3.10267 D19 2.98946 0.00014 0.00123 0.00900 0.01024 2.99970 D20 0.94588 0.00007 0.00082 0.00800 0.00882 0.95470 D21 -1.15150 0.00020 0.00044 0.00907 0.00951 -1.14199 D22 0.93270 0.00005 -0.00097 0.00353 0.00256 0.93526 D23 3.12612 0.00001 -0.00001 0.00100 0.00099 3.12710 D24 -1.06653 0.00008 -0.00082 0.00226 0.00143 -1.06509 D25 3.06813 -0.00001 -0.00109 0.00425 0.00316 3.07129 D26 -1.02164 -0.00005 -0.00012 0.00171 0.00159 -1.02005 D27 1.06890 0.00002 -0.00094 0.00298 0.00204 1.07094 D28 -1.18855 -0.00002 -0.00072 0.00313 0.00241 -1.18614 D29 1.00487 -0.00006 0.00024 0.00060 0.00084 1.00571 D30 3.09541 0.00001 -0.00057 0.00186 0.00129 3.09670 D31 0.96498 -0.00009 -0.00058 0.00026 -0.00032 0.96466 D32 -1.12355 -0.00010 -0.00073 0.00035 -0.00038 -1.12393 D33 3.07335 -0.00009 -0.00066 0.00038 -0.00028 3.07308 D34 -3.10948 -0.00007 0.00033 -0.00234 -0.00201 -3.11149 D35 1.08518 -0.00009 0.00018 -0.00225 -0.00206 1.08311 D36 -1.00110 -0.00008 0.00026 -0.00222 -0.00197 -1.00307 D37 -1.09810 0.00017 0.00055 0.00016 0.00072 -1.09738 D38 3.09656 0.00015 0.00040 0.00026 0.00066 3.09722 D39 1.01028 0.00017 0.00048 0.00028 0.00076 1.01104 D40 2.82678 0.00000 -0.00103 0.00455 0.00351 2.83030 D41 0.75001 0.00007 -0.00113 0.00517 0.00404 0.75405 D42 -1.31668 -0.00002 -0.00157 0.00450 0.00293 -1.31374 D43 -1.88966 0.00042 -0.00198 0.07598 0.07401 -1.81566 Item Value Threshold Converged? Maximum Force 0.001691 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.106780 0.001800 NO RMS Displacement 0.013105 0.001200 NO Predicted change in Energy=-3.637159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.309120 -2.298256 -0.673794 2 6 0 -1.248416 -1.755239 -0.762467 3 1 0 -1.446776 -1.571753 -1.818751 4 1 0 -2.040569 -2.386198 -0.364160 5 6 0 -1.177427 -0.448951 0.005075 6 1 0 -0.965068 -0.647346 1.059281 7 6 0 -0.156717 0.539717 -0.550826 8 1 0 -0.268806 1.490882 -0.029684 9 1 0 -0.383532 0.720255 -1.603659 10 6 0 1.288743 0.094009 -0.451443 11 1 0 1.443405 -0.888736 -0.896469 12 6 0 2.266784 1.092916 -1.031258 13 1 0 2.136726 2.070601 -0.567593 14 1 0 2.097504 1.192905 -2.102825 15 1 0 3.289192 0.756195 -0.872018 16 8 0 -2.491617 0.094965 -0.093962 17 8 0 -2.574916 1.233155 0.757337 18 1 0 -3.077398 0.878853 1.496983 19 8 0 1.566634 -0.075501 0.974161 20 8 0 2.626363 -0.796140 1.184532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088581 0.000000 3 H 1.770027 1.090298 0.000000 4 H 1.761114 1.088239 1.769674 0.000000 5 C 2.152846 1.516756 2.158605 2.152737 0.000000 6 H 2.481798 2.150926 3.060987 2.491284 1.093530 7 C 2.844721 2.550180 2.780322 3.484927 1.525889 8 H 3.843705 3.468993 3.737393 4.275836 2.142371 9 H 3.159366 2.753851 2.535754 3.732583 2.141340 10 C 2.885401 3.154938 3.482436 4.152513 2.566166 11 H 2.260017 2.831022 3.109705 3.829337 2.806234 12 C 4.273536 4.532203 4.638009 5.576965 3.913301 13 H 5.008029 5.112163 5.260573 6.111811 4.202344 14 H 4.474615 4.656532 4.503993 5.740783 4.226595 15 H 4.724067 5.187407 5.361440 6.207971 4.708753 16 O 3.290441 2.327166 2.616206 2.536260 1.425745 17 O 4.433152 3.605539 3.971957 3.826617 2.312652 18 H 4.740216 3.922847 4.433789 3.898643 2.756582 19 O 3.342880 3.709704 4.372616 4.488021 2.934018 20 O 3.785074 4.441238 5.119741 5.167881 3.997558 6 7 8 9 10 6 H 0.000000 7 C 2.157543 0.000000 8 H 2.498529 1.090352 0.000000 9 H 3.049552 1.092016 1.756254 0.000000 10 C 2.812750 1.515879 2.134267 2.125157 0.000000 11 H 3.111908 2.172634 3.057052 2.535088 1.089842 12 C 4.224184 2.531838 2.755130 2.736913 1.513461 13 H 4.433405 2.757493 2.532194 3.041146 2.153945 14 H 4.771246 2.813693 3.160083 2.574511 2.142132 15 H 4.878378 3.467610 3.729429 3.745063 2.148760 16 O 2.052156 2.420390 2.625568 2.667245 3.797225 17 O 2.493806 2.835460 2.450300 3.261830 4.205552 18 H 2.642499 3.583142 3.254763 4.110480 4.845156 19 O 2.596876 2.382019 2.613446 3.328894 1.462294 20 O 3.596694 3.541400 3.884172 4.374121 2.293034 11 12 13 14 15 11 H 0.000000 12 C 2.150131 0.000000 13 H 3.057209 1.089848 0.000000 14 H 2.493265 1.089453 1.768848 0.000000 15 H 2.472514 1.088144 1.774405 1.767971 0.000000 16 O 4.134741 4.951445 5.054604 5.128454 5.870294 17 O 4.835743 5.163410 4.965515 5.478473 6.104921 18 H 5.412083 5.915920 5.733222 6.311645 6.794165 19 O 2.043475 2.424276 2.703288 3.370240 2.658440 20 O 2.395522 2.933864 3.395274 3.878493 2.660542 16 17 18 19 20 16 O 0.000000 17 O 1.423772 0.000000 18 H 1.867813 0.961818 0.000000 19 O 4.199922 4.348797 4.769818 0.000000 20 O 5.349984 5.599450 5.952824 1.298692 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.298559 2.286569 0.710612 2 6 0 -1.239079 1.743530 0.785041 3 1 0 -1.441696 1.539538 1.836746 4 1 0 -2.028689 2.383610 0.396355 5 6 0 -1.167379 0.452553 -0.007919 6 1 0 -0.950747 0.671387 -1.057200 7 6 0 -0.150396 -0.548677 0.532101 8 1 0 -0.262107 -1.489156 -0.008164 9 1 0 -0.381450 -0.749604 1.580309 10 6 0 1.296162 -0.103591 0.446918 11 1 0 1.450784 0.869893 0.911866 12 6 0 2.270370 -1.115457 1.010488 13 1 0 2.140431 -2.083556 0.527097 14 1 0 2.096914 -1.236322 2.079231 15 1 0 3.293923 -0.777422 0.861733 16 8 0 -2.482829 -0.090940 0.075463 17 8 0 -2.564825 -1.211930 -0.798485 18 1 0 -3.063947 -0.842204 -1.532838 19 8 0 1.579669 0.093593 -0.974013 20 8 0 2.641370 0.816417 -1.166156 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4699721 0.8415879 0.8042243 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 493.0481566808 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 = 493.0364126122 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003040 0.000649 -0.000448 Ang= -0.36 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) = -497.865838328 A.U. after 15 cycles NFock= 15 Conv=0.35D-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 0.000174707 -0.000034747 0.000047072 2 6 0.000053608 0.000138454 0.000027649 3 1 -0.000023847 0.000024237 -0.000064717 4 1 -0.000131376 -0.000036545 0.000039911 5 6 0.000238334 -0.000144447 -0.000324900 6 1 0.000129750 -0.000145101 0.000166038 7 6 0.000197072 0.000075341 0.000136478 8 1 -0.000064264 -0.000001512 0.000021562 9 1 0.000016016 -0.000029515 -0.000120381 10 6 0.000157003 -0.000238530 -0.000011780 11 1 0.000005428 -0.000119919 -0.000115445 12 6 -0.000061926 0.000041829 0.000007385 13 1 -0.000011979 0.000089325 0.000051930 14 1 -0.000047603 -0.000021988 -0.000107344 15 1 0.000080574 -0.000064852 0.000052521 16 8 -0.000039481 0.000182349 0.000006052 17 8 0.000000571 0.000118463 -0.000397958 18 1 -0.000421509 0.000006568 0.000589512 19 8 -0.000992609 0.000649937 0.000037282 20 8 0.000741530 -0.000489347 -0.000040867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992609 RMS 0.000241540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905682 RMS 0.000185108 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= -2.93D-05 DEPred=-3.64D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-02 DXNew= 7.1090D-01 2.3347D-01 Trust test= 8.06D-01 RLast= 7.78D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00290 0.00398 0.00416 0.00458 0.00597 Eigenvalues --- 0.00638 0.01198 0.03332 0.03910 0.04056 Eigenvalues --- 0.04818 0.04965 0.05074 0.05610 0.05672 Eigenvalues --- 0.05679 0.05789 0.07691 0.07722 0.08696 Eigenvalues --- 0.12409 0.15243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16106 0.16214 0.16710 0.17017 Eigenvalues --- 0.19285 0.19503 0.22190 0.23777 0.26201 Eigenvalues --- 0.29040 0.29703 0.30082 0.31862 0.33844 Eigenvalues --- 0.33919 0.34121 0.34128 0.34152 0.34224 Eigenvalues --- 0.34258 0.34305 0.34332 0.34458 0.35507 Eigenvalues --- 0.37397 0.42250 0.52053 0.60105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.58596118D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83472 0.16528 Iteration 1 RMS(Cart)= 0.00501066 RMS(Int)= 0.00002591 Iteration 2 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05712 0.00017 -0.00016 0.00070 0.00054 2.05766 R2 2.06036 0.00007 -0.00023 0.00057 0.00034 2.06070 R3 2.05647 0.00013 -0.00021 0.00068 0.00046 2.05694 R4 2.86625 -0.00011 -0.00023 0.00003 -0.00020 2.86605 R5 2.06647 0.00021 -0.00032 0.00104 0.00072 2.06719 R6 2.88351 -0.00002 -0.00034 0.00040 0.00006 2.88358 R7 2.69427 0.00053 0.00015 0.00080 0.00095 2.69522 R8 2.06047 0.00002 -0.00027 0.00052 0.00025 2.06072 R9 2.06361 0.00011 -0.00017 0.00055 0.00038 2.06399 R10 2.86460 -0.00009 -0.00029 0.00014 -0.00015 2.86445 R11 2.05950 0.00016 -0.00033 0.00094 0.00061 2.06012 R12 2.86003 0.00000 -0.00052 0.00085 0.00033 2.86035 R13 2.76333 -0.00007 0.00020 -0.00047 -0.00027 2.76306 R14 2.05951 0.00010 -0.00023 0.00064 0.00041 2.05993 R15 2.05877 0.00011 -0.00018 0.00059 0.00040 2.05917 R16 2.05629 0.00010 -0.00018 0.00055 0.00037 2.05667 R17 2.69054 0.00024 0.00092 -0.00096 -0.00003 2.69051 R18 1.81757 0.00067 -0.00040 0.00174 0.00134 1.81891 R19 2.45417 0.00087 0.00009 0.00108 0.00117 2.45534 A1 1.89636 0.00004 0.00004 0.00015 0.00019 1.89656 A2 1.88500 0.00006 -0.00001 0.00045 0.00044 1.88545 A3 1.92624 -0.00008 0.00017 -0.00077 -0.00061 1.92563 A4 1.89625 0.00001 0.00013 -0.00021 -0.00009 1.89616 A5 1.93246 0.00000 -0.00027 0.00045 0.00018 1.93264 A6 1.92644 -0.00003 -0.00005 -0.00005 -0.00010 1.92634 A7 1.91844 -0.00001 -0.00007 -0.00071 -0.00078 1.91766 A8 1.98774 -0.00017 -0.00005 -0.00094 -0.00099 1.98675 A9 1.82375 -0.00001 0.00007 -0.00026 -0.00019 1.82356 A10 1.91650 0.00005 0.00017 -0.00010 0.00006 1.91657 A11 1.89144 0.00000 -0.00040 0.00170 0.00130 1.89274 A12 1.92208 0.00015 0.00026 0.00046 0.00072 1.92280 A13 1.89898 0.00001 0.00012 -0.00014 -0.00002 1.89896 A14 1.89592 0.00008 -0.00009 0.00021 0.00012 1.89603 A15 2.00806 -0.00020 -0.00012 -0.00077 -0.00089 2.00717 A16 1.87050 -0.00001 0.00010 0.00028 0.00037 1.87087 A17 1.89989 0.00013 -0.00022 0.00137 0.00115 1.90103 A18 1.88586 0.00000 0.00023 -0.00088 -0.00065 1.88521 A19 1.95377 0.00003 0.00012 0.00006 0.00018 1.95395 A20 1.97907 -0.00001 0.00007 -0.00040 -0.00033 1.97875 A21 1.85377 -0.00011 0.00021 -0.00134 -0.00113 1.85264 A22 1.92518 -0.00002 0.00008 0.00011 0.00019 1.92537 A23 1.84066 0.00005 -0.00031 0.00126 0.00095 1.84160 A24 1.90413 0.00006 -0.00021 0.00040 0.00019 1.90432 A25 1.93048 0.00001 -0.00015 0.00034 0.00020 1.93068 A26 1.91450 -0.00005 -0.00005 -0.00015 -0.00021 1.91430 A27 1.92505 -0.00006 -0.00008 -0.00027 -0.00035 1.92470 A28 1.89397 0.00003 0.00009 0.00006 0.00016 1.89413 A29 1.90442 0.00002 0.00011 -0.00009 0.00002 1.90443 A30 1.89477 0.00005 0.00008 0.00012 0.00020 1.89496 A31 1.89375 0.00091 0.00032 0.00191 0.00222 1.89597 A32 1.76796 0.00046 0.00003 0.00175 0.00178 1.76974 A33 1.95769 -0.00045 -0.00005 -0.00173 -0.00178 1.95592 D1 -1.02816 0.00002 -0.00069 0.00271 0.00202 -1.02614 D2 1.13062 -0.00005 -0.00057 0.00134 0.00078 1.13140 D3 -3.05447 0.00003 -0.00023 0.00121 0.00098 -3.05349 D4 -3.12858 0.00003 -0.00068 0.00274 0.00206 -3.12651 D5 -0.96979 -0.00005 -0.00056 0.00137 0.00082 -0.96898 D6 1.12830 0.00003 -0.00022 0.00124 0.00102 1.12932 D7 1.05421 0.00003 -0.00063 0.00275 0.00212 1.05633 D8 -3.07019 -0.00004 -0.00051 0.00138 0.00088 -3.06931 D9 -0.97209 0.00004 -0.00017 0.00125 0.00108 -0.97101 D10 3.00802 0.00003 0.00000 0.00261 0.00262 3.01064 D11 0.97728 0.00000 -0.00012 0.00225 0.00212 0.97940 D12 -1.13865 0.00007 -0.00027 0.00375 0.00348 -1.13517 D13 -1.11534 -0.00007 0.00000 0.00092 0.00092 -1.11442 D14 3.13711 -0.00011 -0.00013 0.00055 0.00042 3.13753 D15 1.02118 -0.00003 -0.00028 0.00206 0.00178 1.02296 D16 0.96615 0.00005 -0.00022 0.00323 0.00300 0.96916 D17 -1.06459 0.00002 -0.00035 0.00286 0.00251 -1.06208 D18 3.10267 0.00009 -0.00050 0.00437 0.00386 3.10653 D19 2.99970 0.00000 -0.00169 0.00032 -0.00137 2.99833 D20 0.95470 0.00001 -0.00146 0.00049 -0.00097 0.95373 D21 -1.14199 -0.00014 -0.00157 -0.00071 -0.00228 -1.14428 D22 0.93526 0.00000 -0.00042 0.00059 0.00017 0.93543 D23 3.12710 0.00000 -0.00016 0.00047 0.00031 3.12742 D24 -1.06509 0.00000 -0.00024 -0.00016 -0.00040 -1.06549 D25 3.07129 -0.00002 -0.00052 0.00092 0.00040 3.07169 D26 -1.02005 -0.00003 -0.00026 0.00080 0.00054 -1.01951 D27 1.07094 -0.00003 -0.00034 0.00017 -0.00017 1.07077 D28 -1.18614 0.00003 -0.00040 0.00149 0.00110 -1.18504 D29 1.00571 0.00003 -0.00014 0.00138 0.00124 1.00695 D30 3.09670 0.00003 -0.00021 0.00074 0.00053 3.09723 D31 0.96466 -0.00004 0.00005 -0.00109 -0.00104 0.96362 D32 -1.12393 -0.00005 0.00006 -0.00129 -0.00123 -1.12516 D33 3.07308 -0.00004 0.00005 -0.00117 -0.00112 3.07195 D34 -3.11149 -0.00002 0.00033 -0.00123 -0.00090 -3.11238 D35 1.08311 -0.00003 0.00034 -0.00142 -0.00108 1.08203 D36 -1.00307 -0.00002 0.00032 -0.00130 -0.00098 -1.00405 D37 -1.09738 0.00006 -0.00012 0.00057 0.00046 -1.09692 D38 3.09722 0.00005 -0.00011 0.00038 0.00027 3.09749 D39 1.01104 0.00006 -0.00013 0.00050 0.00038 1.01142 D40 2.83030 0.00003 -0.00058 0.00273 0.00215 2.83244 D41 0.75405 0.00002 -0.00067 0.00268 0.00202 0.75607 D42 -1.31374 -0.00001 -0.00048 0.00167 0.00118 -1.31256 D43 -1.81566 -0.00017 -0.01223 -0.00398 -0.01621 -1.83187 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.036507 0.001800 NO RMS Displacement 0.005009 0.001200 NO Predicted change in Energy=-6.044480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.305401 -2.295952 -0.670370 2 6 0 -1.245410 -1.753855 -0.760604 3 1 0 -1.442506 -1.570547 -1.817341 4 1 0 -2.037954 -2.385371 -0.363286 5 6 0 -1.176233 -0.447693 0.007107 6 1 0 -0.962985 -0.646853 1.061383 7 6 0 -0.155787 0.541119 -0.549112 8 1 0 -0.266643 1.491826 -0.026597 9 1 0 -0.383676 0.722759 -1.601733 10 6 0 1.289025 0.092893 -0.452852 11 1 0 1.441618 -0.889554 -0.900040 12 6 0 2.267529 1.091789 -1.032358 13 1 0 2.138976 2.069240 -0.567270 14 1 0 2.097197 1.193115 -2.103848 15 1 0 3.289839 0.753570 -0.874317 16 8 0 -2.491530 0.094739 -0.092627 17 8 0 -2.580317 1.232061 0.759249 18 1 0 -3.096717 0.881175 1.491822 19 8 0 1.567545 -0.078501 0.972256 20 8 0 2.628416 -0.799626 1.178995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088866 0.000000 3 H 1.770526 1.090477 0.000000 4 H 1.761827 1.088485 1.769964 0.000000 5 C 2.152530 1.516650 2.158776 2.152754 0.000000 6 H 2.480103 2.150548 3.061078 2.491522 1.093908 7 C 2.843601 2.549297 2.779061 3.484455 1.525922 8 H 3.842293 3.468602 3.737318 4.275928 2.142481 9 H 3.160093 2.753853 2.535125 3.732407 2.141605 10 C 2.880294 3.150961 3.477085 4.149531 2.565403 11 H 2.254502 2.826054 3.102154 3.825309 2.805584 12 C 4.269402 4.529049 4.633420 5.574538 3.912798 13 H 5.004049 5.109550 5.257160 6.109984 4.201841 14 H 4.472240 4.654241 4.499934 5.738867 4.226550 15 H 4.718785 5.183493 5.355922 6.204795 4.708050 16 O 3.290646 2.327297 2.616919 2.535731 1.426249 17 O 4.434629 3.606609 3.973417 3.826233 2.314896 18 H 4.749806 3.929904 4.438233 3.902912 2.767404 19 O 3.335151 3.704367 4.366744 4.483853 2.931916 20 O 3.777092 4.436116 5.113194 5.164128 3.996564 6 7 8 9 10 6 H 0.000000 7 C 2.157901 0.000000 8 H 2.498507 1.090484 0.000000 9 H 3.050184 1.092217 1.756762 0.000000 10 C 2.812771 1.515802 2.135137 2.124756 0.000000 11 H 3.112587 2.172943 3.058109 2.534488 1.090167 12 C 4.224079 2.531645 2.755651 2.736651 1.513634 13 H 4.433038 2.757067 2.532338 3.040871 2.154403 14 H 4.771675 2.813937 3.161003 2.574507 2.142293 15 H 4.877973 3.467453 3.729909 3.744970 2.148809 16 O 2.053813 2.421431 2.627990 2.667369 3.797679 17 O 2.497472 2.840344 2.457258 3.264790 4.211734 18 H 2.659503 3.595847 3.269222 4.117739 4.861880 19 O 2.595101 2.380833 2.613022 3.327868 1.462150 20 O 3.596572 3.540584 3.884015 4.372963 2.292048 11 12 13 14 15 11 H 0.000000 12 C 2.150664 0.000000 13 H 3.058023 1.090066 0.000000 14 H 2.493281 1.089666 1.769297 0.000000 15 H 2.473143 1.088341 1.774754 1.768430 0.000000 16 O 4.134054 4.952358 5.056236 5.129119 5.871058 17 O 4.840501 5.170217 4.973152 5.484339 6.111974 18 H 5.427059 5.932198 5.750116 6.324784 6.811974 19 O 2.044298 2.424466 2.703602 3.370454 2.658659 20 O 2.395613 2.932195 3.394021 3.876889 2.658192 16 17 18 19 20 16 O 0.000000 17 O 1.423755 0.000000 18 H 1.869548 0.962525 0.000000 19 O 4.200009 4.355193 4.790226 0.000000 20 O 5.350771 5.606678 5.974955 1.299310 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.290926 2.282322 0.713097 2 6 0 -1.232761 1.741226 0.789197 3 1 0 -1.432771 1.535041 1.841159 4 1 0 -2.022511 2.383849 0.404321 5 6 0 -1.165794 0.452273 -0.007259 6 1 0 -0.949589 0.674201 -1.056373 7 6 0 -0.149573 -0.551791 0.529016 8 1 0 -0.262118 -1.490287 -0.014780 9 1 0 -0.380363 -0.756122 1.576834 10 6 0 1.296792 -0.105950 0.445897 11 1 0 1.451337 0.865828 0.915182 12 6 0 2.270988 -1.120485 1.005138 13 1 0 2.140538 -2.086942 0.518120 14 1 0 2.097955 -1.245120 2.073733 15 1 0 3.294662 -0.781957 0.856887 16 8 0 -2.482936 -0.088223 0.077515 17 8 0 -2.573236 -1.206022 -0.799667 18 1 0 -3.086937 -0.837336 -1.525364 19 8 0 1.579015 0.096276 -0.974433 20 8 0 2.642509 0.818579 -1.162759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4735526 0.8409559 0.8034579 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 492.9882399830 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 = 492.9764962967 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001580 -0.000456 0.000622 Ang= -0.20 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) = -497.865843322 A.U. after 14 cycles NFock= 14 Conv=0.68D-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 -0.000043036 0.000004690 0.000018448 2 6 -0.000038790 -0.000040096 -0.000023336 3 1 0.000007165 -0.000005405 0.000038861 4 1 0.000018453 0.000024868 -0.000020290 5 6 0.000085825 -0.000020940 -0.000015860 6 1 -0.000068964 0.000041654 -0.000051870 7 6 -0.000065959 0.000083560 -0.000048601 8 1 0.000028720 -0.000040265 -0.000023502 9 1 -0.000043507 -0.000010688 0.000021572 10 6 0.000020754 0.000067549 0.000061287 11 1 -0.000012346 0.000104262 0.000033002 12 6 0.000002922 0.000007538 -0.000009984 13 1 -0.000008576 -0.000053790 -0.000008824 14 1 -0.000009130 -0.000023275 0.000031414 15 1 -0.000029958 -0.000002547 0.000004317 16 8 -0.000026024 -0.000123300 0.000001635 17 8 0.000036795 0.000076839 0.000095519 18 1 0.000052505 -0.000011772 -0.000090199 19 8 -0.000261677 0.000150783 -0.000140674 20 8 0.000354829 -0.000229665 0.000127084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354829 RMS 0.000083759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000437162 RMS 0.000062257 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= -4.99D-06 DEPred=-6.04D-06 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 7.1090D-01 5.9646D-02 Trust test= 8.26D-01 RLast= 1.99D-02 DXMaxT set to 4.23D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00290 0.00385 0.00415 0.00458 0.00597 Eigenvalues --- 0.00627 0.01200 0.03357 0.03910 0.04184 Eigenvalues --- 0.04819 0.04966 0.05346 0.05618 0.05673 Eigenvalues --- 0.05684 0.05791 0.07710 0.07718 0.08677 Eigenvalues --- 0.12619 0.15619 0.15996 0.16000 0.16000 Eigenvalues --- 0.16028 0.16075 0.16288 0.16872 0.17021 Eigenvalues --- 0.19301 0.19669 0.22276 0.25095 0.27550 Eigenvalues --- 0.29080 0.29707 0.30295 0.32496 0.33835 Eigenvalues --- 0.33966 0.34110 0.34124 0.34159 0.34217 Eigenvalues --- 0.34260 0.34310 0.34343 0.35340 0.35848 Eigenvalues --- 0.37602 0.43177 0.50455 0.58528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.00455004D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84109 0.13447 0.02445 Iteration 1 RMS(Cart)= 0.00133257 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05766 -0.00004 -0.00011 0.00007 -0.00004 2.05762 R2 2.06070 -0.00004 -0.00009 0.00001 -0.00008 2.06063 R3 2.05694 -0.00004 -0.00011 0.00006 -0.00005 2.05689 R4 2.86605 0.00001 0.00000 -0.00001 -0.00001 2.86605 R5 2.06719 -0.00007 -0.00016 0.00003 -0.00013 2.06706 R6 2.88358 0.00000 -0.00006 0.00004 -0.00002 2.88356 R7 2.69522 -0.00008 -0.00013 0.00009 -0.00004 2.69518 R8 2.06072 -0.00005 -0.00008 -0.00003 -0.00011 2.06061 R9 2.06399 -0.00001 -0.00009 0.00008 0.00000 2.06399 R10 2.86445 0.00005 -0.00002 0.00012 0.00010 2.86455 R11 2.06012 -0.00011 -0.00015 -0.00008 -0.00022 2.05989 R12 2.86035 -0.00008 -0.00013 -0.00011 -0.00023 2.86012 R13 2.76306 0.00001 0.00007 -0.00002 0.00006 2.76312 R14 2.05993 -0.00005 -0.00010 0.00001 -0.00009 2.05983 R15 2.05917 -0.00003 -0.00009 0.00005 -0.00004 2.05913 R16 2.05667 -0.00003 -0.00009 0.00005 -0.00004 2.05663 R17 2.69051 0.00005 0.00014 0.00012 0.00026 2.69077 R18 1.81891 -0.00009 -0.00027 0.00024 -0.00003 1.81888 R19 2.45534 0.00044 -0.00017 0.00094 0.00076 2.45611 A1 1.89656 0.00001 -0.00002 0.00015 0.00013 1.89668 A2 1.88545 -0.00001 -0.00007 0.00005 -0.00002 1.88543 A3 1.92563 0.00000 0.00012 -0.00015 -0.00002 1.92561 A4 1.89616 0.00000 0.00003 -0.00007 -0.00004 1.89612 A5 1.93264 0.00000 -0.00007 0.00009 0.00002 1.93266 A6 1.92634 0.00000 0.00001 -0.00007 -0.00007 1.92628 A7 1.91766 -0.00002 0.00011 0.00004 0.00015 1.91781 A8 1.98675 0.00011 0.00015 0.00041 0.00056 1.98732 A9 1.82356 -0.00001 0.00004 -0.00011 -0.00007 1.82349 A10 1.91657 -0.00002 0.00001 0.00008 0.00009 1.91666 A11 1.89274 -0.00001 -0.00027 -0.00028 -0.00054 1.89220 A12 1.92280 -0.00006 -0.00008 -0.00019 -0.00026 1.92253 A13 1.89896 0.00000 0.00002 -0.00009 -0.00007 1.89889 A14 1.89603 -0.00005 -0.00003 -0.00013 -0.00017 1.89587 A15 2.00717 0.00006 0.00012 -0.00001 0.00011 2.00728 A16 1.87087 0.00001 -0.00004 0.00007 0.00003 1.87090 A17 1.90103 -0.00004 -0.00021 0.00000 -0.00021 1.90082 A18 1.88521 0.00003 0.00014 0.00018 0.00031 1.88552 A19 1.95395 -0.00001 -0.00001 -0.00011 -0.00012 1.95384 A20 1.97875 -0.00003 0.00006 -0.00011 -0.00005 1.97870 A21 1.85264 0.00007 0.00021 0.00021 0.00042 1.85306 A22 1.92537 0.00000 -0.00002 -0.00019 -0.00020 1.92516 A23 1.84160 -0.00002 -0.00020 0.00009 -0.00011 1.84150 A24 1.90432 -0.00001 -0.00006 0.00015 0.00009 1.90440 A25 1.93068 -0.00002 -0.00005 -0.00005 -0.00010 1.93058 A26 1.91430 -0.00003 0.00003 -0.00019 -0.00017 1.91413 A27 1.92470 -0.00001 0.00004 -0.00014 -0.00010 1.92460 A28 1.89413 0.00003 -0.00001 0.00017 0.00015 1.89428 A29 1.90443 0.00002 0.00001 0.00009 0.00010 1.90454 A30 1.89496 0.00002 -0.00002 0.00014 0.00012 1.89509 A31 1.89597 -0.00019 -0.00031 -0.00013 -0.00044 1.89554 A32 1.76974 -0.00009 -0.00028 -0.00010 -0.00038 1.76936 A33 1.95592 0.00014 0.00027 -0.00004 0.00024 1.95616 D1 -1.02614 -0.00001 -0.00042 0.00183 0.00140 -1.02474 D2 1.13140 0.00004 -0.00021 0.00226 0.00205 1.13345 D3 -3.05349 0.00002 -0.00019 0.00219 0.00200 -3.05149 D4 -3.12651 -0.00002 -0.00043 0.00167 0.00124 -3.12527 D5 -0.96898 0.00002 -0.00021 0.00211 0.00189 -0.96708 D6 1.12932 0.00001 -0.00020 0.00204 0.00184 1.13117 D7 1.05633 -0.00002 -0.00043 0.00175 0.00132 1.05766 D8 -3.06931 0.00003 -0.00021 0.00218 0.00197 -3.06734 D9 -0.97101 0.00001 -0.00020 0.00211 0.00192 -0.96909 D10 3.01064 -0.00001 -0.00042 -0.00007 -0.00048 3.01016 D11 0.97940 0.00001 -0.00036 -0.00003 -0.00038 0.97902 D12 -1.13517 -0.00003 -0.00059 -0.00014 -0.00074 -1.13591 D13 -1.11442 0.00003 -0.00015 0.00035 0.00020 -1.11422 D14 3.13753 0.00005 -0.00009 0.00039 0.00030 3.13783 D15 1.02296 0.00001 -0.00032 0.00027 -0.00005 1.02290 D16 0.96916 -0.00003 -0.00051 -0.00006 -0.00057 0.96858 D17 -1.06208 -0.00001 -0.00045 -0.00002 -0.00048 -1.06255 D18 3.10653 -0.00005 -0.00069 -0.00014 -0.00083 3.10570 D19 2.99833 -0.00002 -0.00003 0.00125 0.00122 2.99955 D20 0.95373 0.00001 -0.00006 0.00139 0.00133 0.95506 D21 -1.14428 0.00008 0.00013 0.00158 0.00171 -1.14256 D22 0.93543 0.00001 -0.00009 0.00143 0.00134 0.93677 D23 3.12742 -0.00001 -0.00007 0.00100 0.00093 3.12835 D24 -1.06549 0.00000 0.00003 0.00126 0.00129 -1.06420 D25 3.07169 0.00002 -0.00014 0.00130 0.00116 3.07285 D26 -1.01951 0.00000 -0.00012 0.00087 0.00075 -1.01876 D27 1.07077 0.00001 -0.00002 0.00113 0.00110 1.07188 D28 -1.18504 0.00002 -0.00023 0.00148 0.00125 -1.18379 D29 1.00695 0.00000 -0.00022 0.00105 0.00084 1.00779 D30 3.09723 0.00001 -0.00012 0.00131 0.00119 3.09842 D31 0.96362 0.00003 0.00017 -0.00016 0.00001 0.96363 D32 -1.12516 0.00003 0.00020 -0.00021 -0.00001 -1.12517 D33 3.07195 0.00003 0.00019 -0.00018 0.00001 3.07196 D34 -3.11238 0.00000 0.00019 -0.00055 -0.00035 -3.11274 D35 1.08203 0.00000 0.00022 -0.00060 -0.00037 1.08166 D36 -1.00405 0.00000 0.00020 -0.00056 -0.00036 -1.00440 D37 -1.09692 -0.00003 -0.00009 -0.00046 -0.00055 -1.09747 D38 3.09749 -0.00003 -0.00006 -0.00051 -0.00057 3.09692 D39 1.01142 -0.00003 -0.00008 -0.00047 -0.00055 1.01086 D40 2.83244 0.00001 -0.00043 0.00141 0.00098 2.83342 D41 0.75607 0.00000 -0.00042 0.00139 0.00097 0.75703 D42 -1.31256 0.00001 -0.00026 0.00148 0.00122 -1.31134 D43 -1.83187 0.00001 0.00077 -0.00173 -0.00097 -1.83283 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-6.422407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.306900 -2.297946 -0.668898 2 6 0 -1.246089 -1.754687 -0.760436 3 1 0 -1.441850 -1.571516 -1.817404 4 1 0 -2.039864 -2.385007 -0.363750 5 6 0 -1.176118 -0.448361 0.006917 6 1 0 -0.962975 -0.647183 1.061206 7 6 0 -0.155957 0.540607 -0.549523 8 1 0 -0.267075 1.491291 -0.027145 9 1 0 -0.384155 0.721978 -1.602123 10 6 0 1.289099 0.093040 -0.453024 11 1 0 1.442276 -0.888800 -0.901056 12 6 0 2.267156 1.092714 -1.031617 13 1 0 2.137851 2.069746 -0.565971 14 1 0 2.096981 1.194415 -2.103073 15 1 0 3.289547 0.754881 -0.873401 16 8 0 -2.491320 0.094341 -0.092288 17 8 0 -2.578331 1.232900 0.758348 18 1 0 -3.094834 0.883201 1.491398 19 8 0 1.567666 -0.079656 0.971949 20 8 0 2.629882 -0.799624 1.178351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088845 0.000000 3 H 1.770558 1.090437 0.000000 4 H 1.761777 1.088459 1.769886 0.000000 5 C 2.152494 1.516646 2.158758 2.152684 0.000000 6 H 2.479660 2.150605 3.061063 2.492032 1.093840 7 C 2.845069 2.549754 2.778867 3.484657 1.525913 8 H 3.843404 3.468798 3.737099 4.275719 2.142375 9 H 3.161774 2.754131 2.534793 3.732064 2.141474 10 C 2.882816 3.152107 3.477120 4.150986 2.565532 11 H 2.258142 2.827868 3.102253 3.827876 2.806134 12 C 4.272459 4.530356 4.633822 5.575932 3.912749 13 H 5.006409 5.110299 5.257293 6.110566 4.201363 14 H 4.475722 4.655748 4.500589 5.740296 4.226576 15 H 4.721865 5.184851 5.356247 6.206550 4.707963 16 O 3.290472 2.327216 2.617727 2.534694 1.426227 17 O 4.434332 3.606557 3.973768 3.826004 2.314625 18 H 4.749647 3.930276 4.439162 3.903296 2.767347 19 O 3.335744 3.704606 4.366156 4.484753 2.931822 20 O 3.779152 4.437814 5.113645 5.167015 3.997659 6 7 8 9 10 6 H 0.000000 7 C 2.157909 0.000000 8 H 2.498371 1.090425 0.000000 9 H 3.050075 1.092217 1.756733 0.000000 10 C 2.812945 1.515855 2.134985 2.125035 0.000000 11 H 3.113532 2.172816 3.057848 2.534156 1.090048 12 C 4.223849 2.531544 2.755024 2.737220 1.513510 13 H 4.432215 2.756826 2.531524 3.041480 2.154182 14 H 4.771528 2.813665 3.160123 2.574914 2.142047 15 H 4.877748 3.467320 3.729345 3.745424 2.148614 16 O 2.053350 2.421185 2.627352 2.667148 3.797592 17 O 2.497161 2.838607 2.454723 3.263016 4.209955 18 H 2.659316 3.594402 3.266797 4.116266 4.860452 19 O 2.595033 2.381277 2.613874 3.328373 1.462180 20 O 3.597997 3.541563 3.885084 4.373869 2.292582 11 12 13 14 15 11 H 0.000000 12 C 2.150319 0.000000 13 H 3.057630 1.090017 0.000000 14 H 2.492643 1.089643 1.769338 0.000000 15 H 2.472825 1.088322 1.774764 1.768473 0.000000 16 O 4.134471 4.951988 5.055277 5.128930 5.870679 17 O 4.839474 5.167434 4.969558 5.481583 6.109263 18 H 5.426710 5.929624 5.746446 6.322342 6.809483 19 O 2.044158 2.424461 2.703745 3.370340 2.658316 20 O 2.396308 2.931974 3.393824 3.876587 2.657317 16 17 18 19 20 16 O 0.000000 17 O 1.423892 0.000000 18 H 1.869382 0.962511 0.000000 19 O 4.199791 4.354046 4.789136 0.000000 20 O 5.351673 5.606517 5.975137 1.299715 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.293126 2.284181 0.711493 2 6 0 -1.234102 1.741785 0.788654 3 1 0 -1.432991 1.535691 1.840805 4 1 0 -2.025076 2.383118 0.404212 5 6 0 -1.166019 0.452676 -0.007448 6 1 0 -0.949711 0.674306 -1.056532 7 6 0 -0.150091 -0.551440 0.529257 8 1 0 -0.262670 -1.489921 -0.014440 9 1 0 -0.381399 -0.755541 1.577006 10 6 0 1.296485 -0.106089 0.446215 11 1 0 1.451395 0.865072 0.916380 12 6 0 2.270225 -1.121278 1.004728 13 1 0 2.139242 -2.087310 0.517119 14 1 0 2.097121 -1.246321 2.073242 15 1 0 3.293973 -0.783015 0.856528 16 8 0 -2.483024 -0.088229 0.076490 17 8 0 -2.571231 -1.207295 -0.799511 18 1 0 -3.084917 -0.839834 -1.525821 19 8 0 1.579053 0.097486 -0.973884 20 8 0 2.643849 0.818744 -1.161649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4731281 0.8411500 0.8033846 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 492.9813540942 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 = 492.9696111437 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000151 -0.000073 Ang= -0.02 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) = -497.865843999 A.U. after 12 cycles NFock= 12 Conv=0.87D-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 -0.000014159 0.000005007 0.000006813 2 6 0.000013250 -0.000002007 -0.000016527 3 1 0.000006437 -0.000006439 0.000013733 4 1 0.000009226 0.000016694 -0.000003857 5 6 0.000019053 0.000005915 0.000017052 6 1 -0.000006584 0.000005294 -0.000022715 7 6 -0.000015223 0.000014567 0.000008133 8 1 0.000009618 -0.000018422 -0.000012467 9 1 0.000002087 -0.000011286 0.000016358 10 6 0.000037925 -0.000011102 0.000048909 11 1 -0.000017740 0.000009104 -0.000001626 12 6 0.000014407 0.000014278 -0.000012655 13 1 0.000001986 -0.000016497 -0.000008321 14 1 0.000001947 -0.000005461 0.000017664 15 1 -0.000015637 0.000006079 -0.000005311 16 8 -0.000031754 -0.000017886 -0.000004713 17 8 -0.000038345 -0.000002363 0.000071838 18 1 0.000046026 0.000017316 -0.000066562 19 8 -0.000040768 0.000007485 -0.000042790 20 8 0.000018249 -0.000010275 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071838 RMS 0.000021949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081163 RMS 0.000013687 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= -6.77D-07 DEPred=-6.42D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.47D-03 DXMaxT set to 4.23D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00271 0.00357 0.00415 0.00458 0.00599 Eigenvalues --- 0.00636 0.01218 0.03379 0.03874 0.04245 Eigenvalues --- 0.04807 0.04972 0.05290 0.05607 0.05675 Eigenvalues --- 0.05678 0.05792 0.07709 0.07787 0.08698 Eigenvalues --- 0.12586 0.15621 0.15926 0.16000 0.16001 Eigenvalues --- 0.16023 0.16089 0.16231 0.16946 0.17001 Eigenvalues --- 0.19283 0.20168 0.22313 0.24918 0.27619 Eigenvalues --- 0.29118 0.29661 0.30510 0.32193 0.33882 Eigenvalues --- 0.33937 0.34108 0.34126 0.34158 0.34230 Eigenvalues --- 0.34261 0.34304 0.34325 0.35033 0.35941 Eigenvalues --- 0.37499 0.43161 0.53089 0.56593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.81292281D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04262 -0.04378 0.00118 -0.00003 Iteration 1 RMS(Cart)= 0.00141384 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05762 -0.00001 0.00000 -0.00003 -0.00003 2.05759 R2 2.06063 -0.00002 0.00000 -0.00004 -0.00004 2.06058 R3 2.05689 -0.00002 0.00000 -0.00004 -0.00004 2.05685 R4 2.86605 -0.00001 0.00000 -0.00002 -0.00002 2.86602 R5 2.06706 -0.00002 -0.00001 -0.00006 -0.00006 2.06700 R6 2.88356 -0.00002 0.00000 -0.00003 -0.00003 2.88353 R7 2.69518 0.00002 0.00000 0.00008 0.00007 2.69525 R8 2.06061 -0.00002 0.00000 -0.00007 -0.00007 2.06053 R9 2.06399 -0.00002 0.00000 -0.00004 -0.00004 2.06395 R10 2.86455 0.00000 0.00000 0.00003 0.00004 2.86459 R11 2.05989 -0.00001 -0.00001 -0.00003 -0.00004 2.05985 R12 2.86012 0.00000 -0.00001 0.00002 0.00001 2.86013 R13 2.76312 -0.00005 0.00000 -0.00016 -0.00015 2.76296 R14 2.05983 -0.00002 0.00000 -0.00005 -0.00005 2.05978 R15 2.05913 -0.00002 0.00000 -0.00004 -0.00005 2.05908 R16 2.05663 -0.00002 0.00000 -0.00004 -0.00004 2.05659 R17 2.69077 0.00001 0.00001 0.00003 0.00004 2.69080 R18 1.81888 -0.00008 0.00000 -0.00011 -0.00012 1.81877 R19 2.45611 0.00002 0.00003 0.00016 0.00019 2.45630 A1 1.89668 0.00000 0.00001 0.00005 0.00005 1.89674 A2 1.88543 0.00000 0.00000 -0.00001 -0.00001 1.88541 A3 1.92561 0.00000 0.00000 -0.00004 -0.00004 1.92557 A4 1.89612 0.00000 0.00000 0.00000 0.00000 1.89612 A5 1.93266 0.00001 0.00000 0.00010 0.00010 1.93276 A6 1.92628 -0.00001 0.00000 -0.00009 -0.00010 1.92618 A7 1.91781 0.00000 0.00001 -0.00008 -0.00007 1.91774 A8 1.98732 -0.00002 0.00003 -0.00007 -0.00005 1.98727 A9 1.82349 0.00000 0.00000 0.00004 0.00004 1.82353 A10 1.91666 0.00001 0.00000 0.00003 0.00003 1.91669 A11 1.89220 -0.00001 -0.00002 -0.00006 -0.00008 1.89211 A12 1.92253 0.00002 -0.00001 0.00014 0.00013 1.92266 A13 1.89889 0.00001 0.00000 0.00013 0.00012 1.89901 A14 1.89587 0.00000 -0.00001 -0.00013 -0.00014 1.89573 A15 2.00728 -0.00001 0.00001 -0.00004 -0.00004 2.00724 A16 1.87090 0.00000 0.00000 0.00005 0.00006 1.87095 A17 1.90082 0.00000 -0.00001 0.00010 0.00009 1.90091 A18 1.88552 0.00000 0.00001 -0.00010 -0.00008 1.88544 A19 1.95384 -0.00001 -0.00001 -0.00021 -0.00021 1.95362 A20 1.97870 0.00000 0.00000 -0.00001 -0.00001 1.97869 A21 1.85306 0.00000 0.00002 0.00005 0.00007 1.85313 A22 1.92516 0.00000 -0.00001 -0.00002 -0.00003 1.92514 A23 1.84150 0.00000 -0.00001 0.00003 0.00003 1.84152 A24 1.90440 0.00001 0.00000 0.00017 0.00017 1.90458 A25 1.93058 0.00000 0.00000 0.00000 0.00000 1.93057 A26 1.91413 -0.00001 -0.00001 -0.00007 -0.00008 1.91405 A27 1.92460 0.00000 0.00000 0.00002 0.00002 1.92461 A28 1.89428 0.00000 0.00001 0.00002 0.00003 1.89431 A29 1.90454 0.00000 0.00000 0.00002 0.00002 1.90456 A30 1.89509 0.00000 0.00000 0.00000 0.00001 1.89509 A31 1.89554 -0.00001 -0.00002 0.00000 -0.00002 1.89551 A32 1.76936 -0.00003 -0.00002 -0.00010 -0.00012 1.76923 A33 1.95616 -0.00002 0.00001 -0.00004 -0.00002 1.95613 D1 -1.02474 0.00001 0.00006 0.00121 0.00127 -1.02348 D2 1.13345 0.00000 0.00009 0.00113 0.00122 1.13467 D3 -3.05149 0.00001 0.00008 0.00129 0.00138 -3.05011 D4 -3.12527 0.00000 0.00005 0.00111 0.00116 -3.12411 D5 -0.96708 0.00000 0.00008 0.00104 0.00112 -0.96596 D6 1.13117 0.00001 0.00008 0.00120 0.00128 1.13244 D7 1.05766 0.00000 0.00005 0.00111 0.00116 1.05882 D8 -3.06734 0.00000 0.00008 0.00103 0.00112 -3.06622 D9 -0.96909 0.00001 0.00008 0.00120 0.00128 -0.96782 D10 3.01016 0.00001 -0.00002 0.00170 0.00168 3.01184 D11 0.97902 0.00000 -0.00002 0.00164 0.00162 0.98064 D12 -1.13591 0.00001 -0.00004 0.00189 0.00186 -1.13405 D13 -1.11422 0.00000 0.00001 0.00157 0.00158 -1.11264 D14 3.13783 0.00000 0.00001 0.00151 0.00152 3.13935 D15 1.02290 0.00001 0.00000 0.00176 0.00176 1.02466 D16 0.96858 0.00001 -0.00003 0.00160 0.00157 0.97016 D17 -1.06255 0.00000 -0.00002 0.00154 0.00152 -1.06104 D18 3.10570 0.00001 -0.00004 0.00179 0.00175 3.10746 D19 2.99955 0.00000 0.00005 -0.00006 -0.00001 2.99954 D20 0.95506 0.00000 0.00006 0.00004 0.00009 0.95516 D21 -1.14256 -0.00001 0.00008 -0.00005 0.00003 -1.14253 D22 0.93677 -0.00001 0.00006 0.00042 0.00048 0.93725 D23 3.12835 -0.00001 0.00004 0.00022 0.00026 3.12860 D24 -1.06420 0.00000 0.00006 0.00046 0.00051 -1.06369 D25 3.07285 0.00000 0.00005 0.00063 0.00068 3.07353 D26 -1.01876 0.00000 0.00003 0.00042 0.00046 -1.01830 D27 1.07188 0.00001 0.00005 0.00066 0.00071 1.07259 D28 -1.18379 0.00000 0.00005 0.00069 0.00074 -1.18305 D29 1.00779 0.00000 0.00003 0.00049 0.00052 1.00831 D30 3.09842 0.00001 0.00005 0.00073 0.00078 3.09920 D31 0.96363 0.00000 0.00000 0.00003 0.00003 0.96366 D32 -1.12517 0.00000 0.00000 0.00005 0.00005 -1.12512 D33 3.07196 0.00001 0.00000 0.00007 0.00008 3.07204 D34 -3.11274 -0.00001 -0.00001 -0.00027 -0.00028 -3.11302 D35 1.08166 -0.00001 -0.00001 -0.00025 -0.00027 1.08139 D36 -1.00440 0.00000 -0.00001 -0.00023 -0.00024 -1.00464 D37 -1.09747 0.00000 -0.00002 -0.00014 -0.00017 -1.09764 D38 3.09692 0.00000 -0.00002 -0.00013 -0.00015 3.09677 D39 1.01086 0.00000 -0.00002 -0.00010 -0.00013 1.01074 D40 2.83342 0.00000 0.00004 0.00045 0.00049 2.83391 D41 0.75703 0.00001 0.00004 0.00065 0.00069 0.75772 D42 -1.31134 0.00000 0.00005 0.00057 0.00062 -1.31073 D43 -1.83283 0.00001 -0.00002 0.00087 0.00085 -1.83198 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005723 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-9.423961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.306253 -2.298055 -0.665869 2 6 0 -1.245156 -1.754679 -0.759435 3 1 0 -1.439083 -1.572211 -1.816838 4 1 0 -2.039722 -2.384538 -0.363663 5 6 0 -1.176261 -0.447921 0.007255 6 1 0 -0.963775 -0.646157 1.061753 7 6 0 -0.156071 0.541087 -0.549012 8 1 0 -0.266656 1.491529 -0.026162 9 1 0 -0.384688 0.722951 -1.601414 10 6 0 1.288894 0.092946 -0.453488 11 1 0 1.441380 -0.888429 -0.902717 12 6 0 2.267048 1.092835 -1.031561 13 1 0 2.138268 2.069450 -0.564959 14 1 0 2.096388 1.195548 -2.102820 15 1 0 3.289375 0.754514 -0.874143 16 8 0 -2.491679 0.094165 -0.093004 17 8 0 -2.579662 1.233137 0.757014 18 1 0 -3.095730 0.883285 1.490215 19 8 0 1.567943 -0.081503 0.971092 20 8 0 2.630430 -0.801618 1.176216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088830 0.000000 3 H 1.770560 1.090414 0.000000 4 H 1.761738 1.088436 1.769848 0.000000 5 C 2.152441 1.516633 2.158800 2.152587 0.000000 6 H 2.479068 2.150516 3.061009 2.492276 1.093807 7 C 2.845511 2.549691 2.778404 3.484506 1.525896 8 H 3.843402 3.468864 3.737326 4.275695 2.142421 9 H 3.163522 2.754629 2.534940 3.731977 2.141342 10 C 2.882097 3.150989 3.474669 4.150383 2.565504 11 H 2.257735 2.826375 3.098426 3.827139 2.806090 12 C 4.272440 4.529676 4.631904 5.575525 3.912729 13 H 5.006093 5.109730 5.256076 6.110166 4.201273 14 H 4.476915 4.655581 4.499092 5.740130 4.226540 15 H 4.721239 5.183742 5.353563 6.205926 4.707932 16 O 3.290437 2.327268 2.618467 2.534066 1.426266 17 O 4.434219 3.606600 3.974369 3.825575 2.314655 18 H 4.748769 3.929937 4.439655 3.902651 2.766883 19 O 3.332470 3.702400 4.363137 4.483390 2.931535 20 O 3.775806 4.435678 5.110100 5.165964 3.997808 6 7 8 9 10 6 H 0.000000 7 C 2.157892 0.000000 8 H 2.497847 1.090386 0.000000 9 H 3.049961 1.092196 1.756720 0.000000 10 C 2.813671 1.515875 2.135036 2.124975 0.000000 11 H 3.114901 2.172665 3.057766 2.533624 1.090025 12 C 4.224249 2.531558 2.754894 2.737381 1.513516 13 H 4.432086 2.756835 2.531394 3.041811 2.154166 14 H 4.771896 2.813576 3.159761 2.574975 2.141978 15 H 4.878407 3.467328 3.729292 3.745486 2.148616 16 O 2.053298 2.421311 2.628274 2.666474 3.797720 17 O 2.497139 2.838737 2.455631 3.261960 4.210828 18 H 2.658572 3.594043 3.266959 4.115049 4.860818 19 O 2.595505 2.381293 2.614325 3.328318 1.462098 20 O 3.599386 3.541731 3.885530 4.373841 2.292575 11 12 13 14 15 11 H 0.000000 12 C 2.150287 0.000000 13 H 3.057577 1.089990 0.000000 14 H 2.492437 1.089619 1.769315 0.000000 15 H 2.472886 1.088299 1.774739 1.768439 0.000000 16 O 4.134015 4.952142 5.055779 5.128622 5.870846 17 O 4.839889 5.168102 4.970502 5.481377 6.110265 18 H 5.426828 5.929811 5.746779 6.321827 6.810018 19 O 2.044090 2.424549 2.703945 3.370318 2.658410 20 O 2.396526 2.931771 3.393663 3.876332 2.657015 16 17 18 19 20 16 O 0.000000 17 O 1.423913 0.000000 18 H 1.869270 0.962449 0.000000 19 O 4.200439 4.356229 4.790631 0.000000 20 O 5.352508 5.609012 5.977157 1.299816 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.291149 2.282439 0.713824 2 6 0 -1.232102 1.740153 0.791824 3 1 0 -1.429071 1.532220 1.843951 4 1 0 -2.023617 2.382357 0.410024 5 6 0 -1.165880 0.452556 -0.006853 6 1 0 -0.950305 0.676115 -1.055644 7 6 0 -0.150329 -0.553438 0.526992 8 1 0 -0.262937 -1.490252 -0.019488 9 1 0 -0.381975 -0.760523 1.574058 10 6 0 1.296363 -0.108052 0.445793 11 1 0 1.451146 0.861363 0.919534 12 6 0 2.269792 -1.125319 1.001075 13 1 0 2.138771 -2.089627 0.510136 14 1 0 2.096327 -1.253944 2.069080 15 1 0 3.293619 -0.786729 0.854346 16 8 0 -2.483356 -0.087310 0.077038 17 8 0 -2.573250 -1.204569 -0.801130 18 1 0 -3.086447 -0.834887 -1.526577 19 8 0 1.579269 0.100665 -0.973408 20 8 0 2.644660 0.821973 -1.158280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4743666 0.8411514 0.8030882 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 492.9830087533 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 = 492.9712639380 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001336 -0.000055 0.000197 Ang= -0.15 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) = -497.865844070 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000008935 -0.000001134 0.000004395 2 6 0.000009907 -0.000002351 -0.000006950 3 1 0.000003177 -0.000003353 -0.000000969 4 1 -0.000000891 0.000004760 0.000000209 5 6 -0.000003089 -0.000000343 0.000012226 6 1 0.000001690 0.000001203 -0.000003012 7 6 -0.000009504 -0.000000263 0.000012017 8 1 0.000002235 0.000004107 -0.000003149 9 1 0.000001884 -0.000002961 0.000003703 10 6 0.000023141 -0.000011459 0.000016032 11 1 -0.000004208 -0.000002051 -0.000008884 12 6 -0.000000281 0.000001495 0.000002546 13 1 0.000002486 0.000000483 -0.000002359 14 1 0.000001248 -0.000000178 0.000003106 15 1 -0.000003191 0.000001197 -0.000002833 16 8 0.000003550 -0.000003173 -0.000010261 17 8 -0.000006073 -0.000003104 0.000019020 18 1 0.000008049 0.000010733 -0.000012349 19 8 0.000034332 -0.000030062 -0.000004523 20 8 -0.000055528 0.000036454 -0.000017966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055528 RMS 0.000012614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068668 RMS 0.000008849 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= -7.13D-08 DEPred=-9.42D-08 R= 7.56D-01 Trust test= 7.56D-01 RLast= 6.61D-03 DXMaxT set to 4.23D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00116 0.00354 0.00422 0.00460 0.00622 Eigenvalues --- 0.00655 0.01222 0.03345 0.03904 0.04248 Eigenvalues --- 0.04851 0.05000 0.05404 0.05592 0.05663 Eigenvalues --- 0.05676 0.05793 0.07711 0.07790 0.08702 Eigenvalues --- 0.12646 0.15742 0.15918 0.16000 0.16005 Eigenvalues --- 0.16037 0.16163 0.16725 0.16919 0.17372 Eigenvalues --- 0.19357 0.20415 0.22569 0.24809 0.27562 Eigenvalues --- 0.29098 0.29829 0.30564 0.32027 0.33877 Eigenvalues --- 0.33913 0.34110 0.34121 0.34159 0.34196 Eigenvalues --- 0.34255 0.34263 0.34321 0.35417 0.35469 Eigenvalues --- 0.37752 0.43762 0.52253 0.70769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.38774258D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61053 -0.53704 -0.05555 -0.01515 -0.00279 Iteration 1 RMS(Cart)= 0.00245387 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 -0.00001 -0.00001 -0.00003 -0.00004 2.05755 R2 2.06058 0.00000 -0.00002 -0.00001 -0.00003 2.06056 R3 2.05685 0.00000 -0.00002 -0.00001 -0.00003 2.05682 R4 2.86602 0.00000 -0.00002 0.00003 0.00001 2.86604 R5 2.06700 0.00000 -0.00003 -0.00001 -0.00004 2.06695 R6 2.88353 0.00000 -0.00001 -0.00001 -0.00003 2.88350 R7 2.69525 0.00000 0.00006 -0.00002 0.00003 2.69528 R8 2.06053 0.00000 -0.00004 0.00000 -0.00005 2.06048 R9 2.06395 0.00000 -0.00001 -0.00002 -0.00003 2.06392 R10 2.86459 0.00000 0.00003 0.00000 0.00004 2.86463 R11 2.05985 0.00000 -0.00003 0.00000 -0.00002 2.05983 R12 2.86013 0.00000 0.00000 0.00001 0.00001 2.86014 R13 2.76296 -0.00003 -0.00010 -0.00015 -0.00025 2.76272 R14 2.05978 0.00000 -0.00003 -0.00001 -0.00003 2.05975 R15 2.05908 0.00000 -0.00002 -0.00002 -0.00004 2.05904 R16 2.05659 0.00000 -0.00002 -0.00002 -0.00004 2.05655 R17 2.69080 0.00001 0.00003 -0.00001 0.00002 2.69083 R18 1.81877 -0.00002 -0.00004 -0.00005 -0.00009 1.81868 R19 2.45630 -0.00007 0.00019 -0.00010 0.00009 2.45639 A1 1.89674 0.00000 0.00004 0.00003 0.00007 1.89681 A2 1.88541 0.00000 0.00000 -0.00005 -0.00005 1.88536 A3 1.92557 0.00000 -0.00004 0.00001 -0.00003 1.92554 A4 1.89612 0.00000 -0.00001 -0.00001 -0.00001 1.89610 A5 1.93276 0.00001 0.00007 0.00010 0.00017 1.93294 A6 1.92618 -0.00001 -0.00006 -0.00009 -0.00015 1.92603 A7 1.91774 0.00000 -0.00005 -0.00002 -0.00006 1.91767 A8 1.98727 0.00000 0.00000 0.00007 0.00007 1.98734 A9 1.82353 0.00001 0.00001 0.00005 0.00006 1.82359 A10 1.91669 0.00000 0.00002 0.00003 0.00006 1.91674 A11 1.89211 0.00000 -0.00006 -0.00001 -0.00007 1.89204 A12 1.92266 -0.00001 0.00007 -0.00014 -0.00007 1.92260 A13 1.89901 0.00000 0.00007 0.00004 0.00011 1.89912 A14 1.89573 0.00000 -0.00009 -0.00005 -0.00014 1.89559 A15 2.00724 0.00001 -0.00003 0.00007 0.00004 2.00728 A16 1.87095 0.00000 0.00004 -0.00002 0.00002 1.87097 A17 1.90091 0.00000 0.00006 0.00004 0.00011 1.90101 A18 1.88544 -0.00001 -0.00004 -0.00009 -0.00013 1.88530 A19 1.95362 0.00000 -0.00014 -0.00008 -0.00022 1.95340 A20 1.97869 0.00000 -0.00002 -0.00004 -0.00006 1.97863 A21 1.85313 -0.00001 0.00005 -0.00006 -0.00001 1.85312 A22 1.92514 0.00000 -0.00003 0.00001 -0.00002 1.92512 A23 1.84152 0.00000 0.00003 0.00010 0.00013 1.84165 A24 1.90458 0.00001 0.00012 0.00009 0.00021 1.90479 A25 1.93057 0.00000 0.00000 0.00004 0.00003 1.93061 A26 1.91405 0.00000 -0.00006 -0.00003 -0.00009 1.91396 A27 1.92461 0.00000 0.00000 0.00002 0.00002 1.92463 A28 1.89431 0.00000 0.00003 -0.00001 0.00002 1.89433 A29 1.90456 0.00000 0.00002 0.00000 0.00002 1.90458 A30 1.89509 0.00000 0.00002 -0.00002 0.00000 1.89509 A31 1.89551 -0.00001 -0.00001 -0.00004 -0.00005 1.89546 A32 1.76923 0.00001 -0.00007 0.00008 0.00001 1.76924 A33 1.95613 -0.00002 -0.00003 -0.00006 -0.00008 1.95605 D1 -1.02348 0.00001 0.00092 0.00138 0.00230 -1.02118 D2 1.13467 0.00001 0.00092 0.00146 0.00238 1.13704 D3 -3.05011 0.00000 0.00101 0.00137 0.00238 -3.04774 D4 -3.12411 0.00000 0.00085 0.00126 0.00211 -3.12199 D5 -0.96596 0.00001 0.00085 0.00135 0.00219 -0.96377 D6 1.13244 0.00000 0.00094 0.00126 0.00219 1.13463 D7 1.05882 0.00000 0.00086 0.00126 0.00212 1.06094 D8 -3.06622 0.00000 0.00085 0.00135 0.00220 -3.06403 D9 -0.96782 0.00000 0.00094 0.00125 0.00220 -0.96562 D10 3.01184 0.00000 0.00104 0.00131 0.00235 3.01418 D11 0.98064 0.00000 0.00100 0.00134 0.00234 0.98299 D12 -1.13405 0.00001 0.00115 0.00145 0.00260 -1.13145 D13 -1.11264 0.00000 0.00099 0.00137 0.00236 -1.11028 D14 3.13935 0.00000 0.00096 0.00140 0.00236 -3.14148 D15 1.02466 0.00001 0.00110 0.00151 0.00261 1.02727 D16 0.97016 0.00000 0.00098 0.00129 0.00227 0.97243 D17 -1.06104 0.00000 0.00094 0.00132 0.00226 -1.05877 D18 3.10746 0.00000 0.00109 0.00143 0.00252 3.10997 D19 2.99954 0.00000 0.00009 0.00023 0.00032 2.99986 D20 0.95516 0.00000 0.00016 0.00023 0.00039 0.95555 D21 -1.14253 0.00000 0.00013 0.00028 0.00041 -1.14212 D22 0.93725 0.00000 0.00040 0.00112 0.00152 0.93877 D23 3.12860 0.00000 0.00023 0.00104 0.00127 3.12987 D24 -1.06369 0.00000 0.00040 0.00108 0.00149 -1.06221 D25 3.07353 0.00000 0.00051 0.00126 0.00177 3.07530 D26 -1.01830 0.00000 0.00035 0.00118 0.00152 -1.01678 D27 1.07259 0.00001 0.00052 0.00122 0.00174 1.07432 D28 -1.18305 0.00000 0.00057 0.00121 0.00178 -1.18127 D29 1.00831 0.00000 0.00040 0.00113 0.00153 1.00984 D30 3.09920 0.00000 0.00057 0.00117 0.00175 3.10094 D31 0.96366 0.00000 0.00000 0.00005 0.00005 0.96371 D32 -1.12512 0.00000 0.00001 0.00006 0.00006 -1.12505 D33 3.07204 0.00000 0.00003 0.00009 0.00011 3.07215 D34 -3.11302 0.00000 -0.00022 -0.00009 -0.00031 -3.11333 D35 1.08139 0.00000 -0.00022 -0.00007 -0.00029 1.08110 D36 -1.00464 0.00000 -0.00020 -0.00005 -0.00024 -1.00489 D37 -1.09764 0.00000 -0.00013 0.00009 -0.00004 -1.09768 D38 3.09677 0.00001 -0.00013 0.00010 -0.00003 3.09675 D39 1.01074 0.00001 -0.00011 0.00013 0.00002 1.01076 D40 2.83391 0.00000 0.00042 0.00015 0.00057 2.83448 D41 0.75772 0.00000 0.00054 0.00023 0.00077 0.75849 D42 -1.31073 0.00000 0.00050 0.00012 0.00061 -1.31011 D43 -1.83198 0.00000 0.00037 -0.00081 -0.00044 -1.83242 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009669 0.001800 NO RMS Displacement 0.002454 0.001200 NO Predicted change in Energy=-8.524210D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.305680 -2.298989 -0.660753 2 6 0 -1.243928 -1.755097 -0.757583 3 1 0 -1.434907 -1.573829 -1.815714 4 1 0 -2.039961 -2.383926 -0.363166 5 6 0 -1.176296 -0.447556 0.007899 6 1 0 -0.964623 -0.644732 1.062735 7 6 0 -0.156201 0.541490 -0.548438 8 1 0 -0.266031 1.491650 -0.024967 9 1 0 -0.385620 0.724005 -1.600535 10 6 0 1.288702 0.092734 -0.454558 11 1 0 1.440489 -0.887659 -0.906132 12 6 0 2.266788 1.093574 -1.031115 13 1 0 2.138550 2.069251 -0.562448 14 1 0 2.095468 1.198489 -2.102034 15 1 0 3.289102 0.754660 -0.875043 16 8 0 -2.491897 0.093848 -0.093874 17 8 0 -2.580835 1.233842 0.754691 18 1 0 -3.097537 0.884832 1.487785 19 8 0 1.568293 -0.084960 0.969381 20 8 0 2.631111 -0.805292 1.172329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088809 0.000000 3 H 1.770578 1.090400 0.000000 4 H 1.761676 1.088420 1.769814 0.000000 5 C 2.152410 1.516641 2.158920 2.152472 0.000000 6 H 2.478141 2.150460 3.061022 2.492858 1.093784 7 C 2.846626 2.549745 2.777706 3.484384 1.525882 8 H 3.843792 3.469059 3.737674 4.275663 2.142471 9 H 3.166713 2.755577 2.535221 3.731911 2.141211 10 C 2.881824 3.149686 3.471055 4.149963 2.565539 11 H 2.258577 2.824998 3.092907 3.827161 2.806547 12 C 4.273669 4.529335 4.629598 5.575595 3.912731 13 H 5.006539 5.109292 5.254740 6.109865 4.200930 14 H 4.480530 4.656478 4.497918 5.741004 4.226786 15 H 4.721562 5.182764 5.350045 6.205776 4.707939 16 O 3.290375 2.327345 2.619753 2.533008 1.426283 17 O 4.434040 3.606667 3.975318 3.824970 2.314634 18 H 4.748410 3.930237 4.440997 3.902469 2.767036 19 O 3.327317 3.698696 4.358061 4.481119 2.930647 20 O 3.770419 4.432000 5.104072 5.164179 3.997527 6 7 8 9 10 6 H 0.000000 7 C 2.157903 0.000000 8 H 2.497049 1.090361 0.000000 9 H 3.049868 1.092178 1.756699 0.000000 10 C 2.814872 1.515895 2.135112 2.124881 0.000000 11 H 3.117694 2.172517 3.057739 2.532653 1.090013 12 C 4.224682 2.531532 2.754264 2.737899 1.513523 13 H 4.431320 2.756833 2.530714 3.042818 2.154182 14 H 4.772565 2.813418 3.158611 2.575351 2.141901 15 H 4.879289 3.467308 3.728908 3.745780 2.148617 16 O 2.053244 2.421257 2.629273 2.665244 3.797765 17 O 2.497213 2.838370 2.456145 3.259753 4.211617 18 H 2.658864 3.593821 3.267120 4.113159 4.862017 19 O 2.595712 2.381196 2.615181 3.328163 1.461968 20 O 3.600985 3.541747 3.886244 4.373579 2.292439 11 12 13 14 15 11 H 0.000000 12 C 2.150273 0.000000 13 H 3.057567 1.089972 0.000000 14 H 2.492226 1.089598 1.769295 0.000000 15 H 2.472963 1.088277 1.774721 1.768405 0.000000 16 O 4.133616 4.952066 5.055968 5.128045 5.870847 17 O 4.840470 5.168000 4.970448 5.479957 6.110794 18 H 5.428282 5.929959 5.746556 6.320797 6.810952 19 O 2.044067 2.424629 2.704129 3.370274 2.658580 20 O 2.396740 2.931483 3.393385 3.876017 2.656715 16 17 18 19 20 16 O 0.000000 17 O 1.423924 0.000000 18 H 1.869252 0.962401 0.000000 19 O 4.200908 4.358967 4.793663 0.000000 20 O 5.353217 5.612207 5.981090 1.299865 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.288598 2.280216 0.717527 2 6 0 -1.229295 1.737718 0.796844 3 1 0 -1.423138 1.526774 1.848937 4 1 0 -2.021913 2.381030 0.419266 5 6 0 -1.165579 0.452557 -0.005964 6 1 0 -0.950982 0.679221 -1.054264 7 6 0 -0.150724 -0.556439 0.523480 8 1 0 -0.263464 -1.490613 -0.027426 9 1 0 -0.383001 -0.768295 1.569433 10 6 0 1.296219 -0.111261 0.445313 11 1 0 1.451186 0.855032 0.925305 12 6 0 2.268977 -1.132454 0.994549 13 1 0 2.137612 -2.093638 0.497651 14 1 0 2.095083 -1.267530 2.061667 15 1 0 3.293003 -0.793490 0.850250 16 8 0 -2.483624 -0.086004 0.077659 17 8 0 -2.575614 -1.200629 -0.803651 18 1 0 -3.089394 -0.828415 -1.527324 19 8 0 1.579390 0.106302 -0.972372 20 8 0 2.645601 0.827704 -1.152432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4760038 0.8413860 0.8026788 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 492.9982385155 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 = 492.9864912786 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002223 -0.000078 0.000270 Ang= -0.26 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) = -497.865844081 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.000005868 -0.000002866 0.000001626 2 6 0.000005403 0.000007024 0.000002989 3 1 -0.000000395 0.000000633 -0.000009744 4 1 -0.000008600 -0.000004448 0.000004784 5 6 -0.000020594 0.000002051 0.000008514 6 1 0.000007672 -0.000003180 0.000006376 7 6 0.000010340 -0.000013658 0.000005098 8 1 -0.000003142 0.000013752 0.000002191 9 1 -0.000002767 0.000002551 -0.000007451 10 6 -0.000021665 0.000005773 -0.000026967 11 1 0.000006817 -0.000011646 -0.000006359 12 6 -0.000009217 -0.000011847 0.000014063 13 1 0.000001827 0.000009673 0.000003181 14 1 0.000001123 0.000005232 -0.000009702 15 1 0.000009368 -0.000002840 -0.000001316 16 8 0.000006661 0.000000025 -0.000011971 17 8 0.000014989 0.000015460 -0.000015565 18 1 -0.000016776 -0.000009345 0.000020957 19 8 0.000093860 -0.000053657 0.000028059 20 8 -0.000080774 0.000051313 -0.000008762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093860 RMS 0.000021277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096108 RMS 0.000011515 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.07D-08 DEPred=-8.52D-08 R= 1.26D-01 Trust test= 1.26D-01 RLast= 1.11D-02 DXMaxT set to 4.23D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00070 0.00368 0.00424 0.00464 0.00631 Eigenvalues --- 0.00661 0.01245 0.03342 0.03947 0.04295 Eigenvalues --- 0.04872 0.05026 0.05443 0.05622 0.05658 Eigenvalues --- 0.05677 0.05794 0.07760 0.07838 0.08701 Eigenvalues --- 0.12650 0.15774 0.15924 0.16003 0.16006 Eigenvalues --- 0.16068 0.16149 0.16652 0.17033 0.17295 Eigenvalues --- 0.19345 0.20586 0.22695 0.25289 0.27652 Eigenvalues --- 0.29145 0.29802 0.30589 0.32371 0.33883 Eigenvalues --- 0.33929 0.34117 0.34128 0.34159 0.34234 Eigenvalues --- 0.34261 0.34320 0.34406 0.35424 0.36830 Eigenvalues --- 0.38700 0.44199 0.52089 0.75401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.59427432D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43300 -0.40587 -0.09308 0.06246 0.00349 Iteration 1 RMS(Cart)= 0.00207712 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00001 -0.00002 0.00002 0.00000 2.05755 R2 2.06056 0.00001 -0.00001 0.00002 0.00001 2.06056 R3 2.05682 0.00001 -0.00001 0.00002 0.00001 2.05683 R4 2.86604 0.00000 0.00001 -0.00001 0.00000 2.86603 R5 2.06695 0.00001 -0.00001 0.00001 -0.00001 2.06694 R6 2.88350 0.00000 -0.00001 0.00001 0.00000 2.88350 R7 2.69528 0.00000 0.00002 0.00000 0.00001 2.69530 R8 2.06048 0.00001 -0.00002 0.00002 0.00000 2.06049 R9 2.06392 0.00001 -0.00002 0.00003 0.00001 2.06393 R10 2.86463 0.00000 0.00001 0.00002 0.00004 2.86466 R11 2.05983 0.00001 0.00000 0.00001 0.00001 2.05984 R12 2.86014 0.00000 0.00002 -0.00003 -0.00001 2.86014 R13 2.76272 0.00002 -0.00011 0.00006 -0.00005 2.76267 R14 2.05975 0.00001 -0.00001 0.00002 0.00001 2.05975 R15 2.05904 0.00001 -0.00002 0.00002 0.00001 2.05905 R16 2.05655 0.00001 -0.00002 0.00002 0.00000 2.05655 R17 2.69083 0.00001 -0.00001 0.00003 0.00002 2.69085 R18 1.81868 0.00003 -0.00005 0.00005 0.00001 1.81868 R19 2.45639 -0.00010 -0.00001 -0.00005 -0.00006 2.45633 A1 1.89681 0.00000 0.00002 0.00002 0.00004 1.89685 A2 1.88536 0.00000 -0.00002 0.00000 -0.00002 1.88534 A3 1.92554 0.00000 -0.00001 -0.00004 -0.00005 1.92548 A4 1.89610 0.00000 0.00000 0.00001 0.00000 1.89611 A5 1.93294 0.00000 0.00008 0.00004 0.00012 1.93305 A6 1.92603 0.00000 -0.00006 -0.00003 -0.00009 1.92593 A7 1.91767 0.00000 -0.00004 -0.00004 -0.00007 1.91760 A8 1.98734 0.00000 0.00000 0.00000 -0.00001 1.98734 A9 1.82359 0.00000 0.00003 0.00001 0.00005 1.82363 A10 1.91674 0.00000 0.00002 0.00002 0.00004 1.91678 A11 1.89204 0.00000 0.00000 0.00004 0.00004 1.89208 A12 1.92260 0.00000 -0.00001 -0.00003 -0.00004 1.92256 A13 1.89912 0.00000 0.00006 0.00001 0.00006 1.89918 A14 1.89559 0.00000 -0.00006 -0.00006 -0.00012 1.89547 A15 2.00728 0.00001 0.00001 0.00004 0.00005 2.00733 A16 1.87097 0.00000 0.00001 -0.00003 -0.00002 1.87095 A17 1.90101 0.00000 0.00006 0.00005 0.00011 1.90112 A18 1.88530 0.00000 -0.00008 -0.00001 -0.00009 1.88521 A19 1.95340 0.00000 -0.00009 0.00001 -0.00009 1.95331 A20 1.97863 0.00000 -0.00002 -0.00001 -0.00004 1.97859 A21 1.85312 0.00000 -0.00003 0.00009 0.00007 1.85318 A22 1.92512 0.00000 0.00001 -0.00002 -0.00002 1.92510 A23 1.84165 0.00000 0.00006 0.00000 0.00006 1.84171 A24 1.90479 -0.00001 0.00009 -0.00005 0.00003 1.90482 A25 1.93061 0.00000 0.00002 0.00000 0.00002 1.93062 A26 1.91396 0.00001 -0.00003 0.00002 -0.00001 1.91395 A27 1.92463 0.00000 0.00002 0.00000 0.00002 1.92465 A28 1.89433 0.00000 0.00000 -0.00001 -0.00001 1.89432 A29 1.90458 0.00000 0.00000 0.00000 0.00000 1.90459 A30 1.89509 0.00000 -0.00001 0.00000 -0.00001 1.89508 A31 1.89546 0.00001 0.00000 -0.00003 -0.00003 1.89543 A32 1.76924 0.00000 0.00002 -0.00009 -0.00007 1.76917 A33 1.95605 0.00002 -0.00005 0.00012 0.00008 1.95612 D1 -1.02118 0.00000 0.00093 0.00052 0.00145 -1.01973 D2 1.13704 0.00000 0.00092 0.00052 0.00144 1.13848 D3 -3.04774 0.00000 0.00093 0.00049 0.00142 -3.04632 D4 -3.12199 0.00000 0.00086 0.00050 0.00135 -3.12064 D5 -0.96377 0.00000 0.00085 0.00049 0.00135 -0.96243 D6 1.13463 0.00000 0.00086 0.00046 0.00132 1.13595 D7 1.06094 0.00000 0.00085 0.00048 0.00134 1.06228 D8 -3.06403 0.00000 0.00085 0.00048 0.00133 -3.06270 D9 -0.96562 0.00000 0.00086 0.00045 0.00130 -0.96432 D10 3.01418 0.00000 0.00109 0.00096 0.00204 3.01623 D11 0.98299 0.00000 0.00108 0.00103 0.00210 0.98509 D12 -1.13145 0.00001 0.00121 0.00106 0.00228 -1.12918 D13 -1.11028 0.00000 0.00105 0.00092 0.00197 -1.10830 D14 -3.14148 0.00000 0.00104 0.00099 0.00203 -3.13944 D15 1.02727 0.00000 0.00118 0.00103 0.00221 1.02948 D16 0.97243 0.00000 0.00105 0.00097 0.00202 0.97444 D17 -1.05877 0.00000 0.00104 0.00103 0.00208 -1.05669 D18 3.10997 0.00001 0.00118 0.00107 0.00225 3.11222 D19 2.99986 0.00000 0.00006 -0.00009 -0.00003 2.99983 D20 0.95555 0.00000 0.00009 -0.00008 0.00001 0.95556 D21 -1.14212 0.00000 0.00007 -0.00011 -0.00003 -1.14216 D22 0.93877 0.00000 0.00058 0.00069 0.00127 0.94004 D23 3.12987 0.00000 0.00050 0.00065 0.00114 3.13102 D24 -1.06221 0.00000 0.00057 0.00064 0.00121 -1.06100 D25 3.07530 0.00000 0.00071 0.00077 0.00147 3.07677 D26 -1.01678 0.00001 0.00062 0.00073 0.00135 -1.01543 D27 1.07432 0.00000 0.00070 0.00072 0.00142 1.07574 D28 -1.18127 0.00000 0.00070 0.00075 0.00146 -1.17981 D29 1.00984 0.00000 0.00062 0.00071 0.00133 1.01117 D30 3.10094 0.00000 0.00070 0.00070 0.00140 3.10234 D31 0.96371 0.00000 0.00002 0.00022 0.00024 0.96395 D32 -1.12505 0.00000 0.00003 0.00022 0.00026 -1.12480 D33 3.07215 0.00000 0.00005 0.00022 0.00027 3.07242 D34 -3.11333 0.00000 -0.00011 0.00020 0.00008 -3.11324 D35 1.08110 0.00000 -0.00010 0.00020 0.00010 1.08119 D36 -1.00489 0.00000 -0.00008 0.00019 0.00011 -1.00478 D37 -1.09768 0.00000 0.00001 0.00015 0.00016 -1.09751 D38 3.09675 0.00000 0.00002 0.00015 0.00017 3.09692 D39 1.01076 0.00000 0.00004 0.00015 0.00019 1.01095 D40 2.83448 0.00000 0.00019 -0.00004 0.00015 2.83463 D41 0.75849 0.00000 0.00028 -0.00009 0.00019 0.75868 D42 -1.31011 0.00000 0.00020 -0.00004 0.00016 -1.30995 D43 -1.83242 0.00000 -0.00005 -0.00046 -0.00051 -1.83293 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007644 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-3.706245D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304944 -2.299402 -0.656708 2 6 0 -1.242861 -1.755366 -0.755928 3 1 0 -1.431794 -1.575162 -1.814612 4 1 0 -2.039808 -2.383572 -0.362346 5 6 0 -1.176352 -0.447130 0.008461 6 1 0 -0.965352 -0.643372 1.063601 7 6 0 -0.156277 0.541868 -0.548002 8 1 0 -0.265443 1.491834 -0.024037 9 1 0 -0.386408 0.724937 -1.599852 10 6 0 1.288557 0.092537 -0.455526 11 1 0 1.439803 -0.887068 -0.909007 12 6 0 2.266635 1.094133 -1.030774 13 1 0 2.139030 2.068970 -0.560184 14 1 0 2.094679 1.201141 -2.101388 15 1 0 3.288935 0.754574 -0.875999 16 8 0 -2.492093 0.093686 -0.094737 17 8 0 -2.582059 1.234357 0.752830 18 1 0 -3.099575 0.885837 1.485587 19 8 0 1.568770 -0.087823 0.967928 20 8 0 2.631548 -0.808643 1.169151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088811 0.000000 3 H 1.770610 1.090404 0.000000 4 H 1.761672 1.088427 1.769826 0.000000 5 C 2.152374 1.516639 2.159005 2.152408 0.000000 6 H 2.477507 2.150402 3.061031 2.493206 1.093779 7 C 2.847233 2.549741 2.777239 3.484301 1.525884 8 H 3.843866 3.469196 3.738047 4.275698 2.142521 9 H 3.169035 2.756378 2.535628 3.732020 2.141127 10 C 2.881161 3.148501 3.468233 4.149434 2.565599 11 H 2.258868 2.823838 3.088635 3.827016 2.807055 12 C 4.274228 4.528990 4.627949 5.575542 3.912756 13 H 5.006496 5.108918 5.253957 6.109578 4.200699 14 H 4.483201 4.657292 4.497344 5.741812 4.227044 15 H 4.721316 5.181833 5.347330 6.205425 4.707988 16 O 3.290335 2.327390 2.620545 2.532386 1.426291 17 O 4.433905 3.606695 3.975961 3.824535 2.314627 18 H 4.748173 3.930360 4.441770 3.902179 2.767217 19 O 3.322849 3.695626 4.354089 4.479054 2.930081 20 O 3.765515 4.428686 5.099131 5.162116 3.997248 6 7 8 9 10 6 H 0.000000 7 C 2.157930 0.000000 8 H 2.496385 1.090364 0.000000 9 H 3.049824 1.092183 1.756689 0.000000 10 C 2.815922 1.515914 2.135213 2.124833 0.000000 11 H 3.120151 2.172477 3.057812 2.531970 1.090021 12 C 4.225053 2.531515 2.753744 2.738392 1.513520 13 H 4.430651 2.756923 2.530223 3.043874 2.154193 14 H 4.773172 2.813264 3.157541 2.575674 2.141891 15 H 4.880088 3.467321 3.728672 3.746062 2.148628 16 O 2.053275 2.421229 2.630168 2.664162 3.797826 17 O 2.497236 2.838331 2.456934 3.258145 4.212546 18 H 2.659222 3.593995 3.267797 4.111825 4.863429 19 O 2.596067 2.381248 2.616037 3.328181 1.461941 20 O 3.602242 3.541816 3.886959 4.373477 2.292450 11 12 13 14 15 11 H 0.000000 12 C 2.150264 0.000000 13 H 3.057573 1.089975 0.000000 14 H 2.492238 1.089602 1.769295 0.000000 15 H 2.472927 1.088280 1.774727 1.768402 0.000000 16 O 4.133366 4.952025 5.056252 5.127531 5.870896 17 O 4.841232 5.168243 4.970841 5.479009 6.111616 18 H 5.429846 5.930571 5.746996 6.320291 6.812296 19 O 2.044091 2.424633 2.704085 3.370268 2.658697 20 O 2.396903 2.931449 3.393203 3.876065 2.656774 16 17 18 19 20 16 O 0.000000 17 O 1.423937 0.000000 18 H 1.869215 0.962404 0.000000 19 O 4.201524 4.361629 4.796814 0.000000 20 O 5.353812 5.615057 5.984744 1.299834 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.286075 2.277832 0.721340 2 6 0 -1.226797 1.735471 0.801323 3 1 0 -1.418440 1.521845 1.853282 4 1 0 -2.019997 2.380060 0.427141 5 6 0 -1.165322 0.452489 -0.005134 6 1 0 -0.951542 0.681920 -1.052994 7 6 0 -0.151034 -0.559093 0.520452 8 1 0 -0.263908 -1.490960 -0.034325 9 1 0 -0.383876 -0.775158 1.565423 10 6 0 1.296125 -0.114098 0.444925 11 1 0 1.451345 0.849477 0.930286 12 6 0 2.268324 -1.138677 0.988811 13 1 0 2.136798 -2.097046 0.486541 14 1 0 2.093993 -1.279618 2.055102 15 1 0 3.292529 -0.799290 0.846780 16 8 0 -2.483854 -0.084925 0.078335 17 8 0 -2.577894 -1.196958 -0.806049 18 1 0 -3.092438 -0.822240 -1.527889 19 8 0 1.579680 0.111104 -0.971461 20 8 0 2.646297 0.832858 -1.147443 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4773656 0.8415380 0.8023030 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 493.0049904005 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 = 492.9932411598 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001975 -0.000076 0.000242 Ang= -0.23 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) = -497.865844049 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000004092 -0.000002338 -0.000000695 2 6 0.000001172 -0.000000183 0.000005056 3 1 -0.000001762 0.000000977 -0.000007338 4 1 -0.000005379 -0.000004127 0.000002259 5 6 -0.000022912 -0.000002869 0.000000162 6 1 0.000002944 0.000000499 0.000006186 7 6 0.000018137 -0.000012590 0.000008966 8 1 -0.000002818 0.000011716 0.000001998 9 1 -0.000000949 0.000001429 -0.000005856 10 6 -0.000025689 0.000006625 -0.000042374 11 1 0.000007114 -0.000007611 -0.000001003 12 6 -0.000004646 -0.000008874 0.000011133 13 1 0.000001981 0.000006819 0.000003037 14 1 0.000001261 0.000005159 -0.000007581 15 1 0.000007616 -0.000002457 -0.000000913 16 8 0.000015965 -0.000001032 -0.000008355 17 8 0.000010967 0.000011050 -0.000012307 18 1 -0.000013258 -0.000003353 0.000019774 19 8 0.000063392 -0.000032880 0.000041050 20 8 -0.000057228 0.000034042 -0.000013198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063392 RMS 0.000016945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067989 RMS 0.000009086 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 3.20D-08 DEPred=-3.71D-08 R=-8.62D-01 Trust test=-8.62D-01 RLast= 8.60D-03 DXMaxT set to 2.11D-01 ITU= -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00054 0.00364 0.00428 0.00464 0.00632 Eigenvalues --- 0.00664 0.01231 0.03344 0.04014 0.04275 Eigenvalues --- 0.04855 0.05039 0.05407 0.05610 0.05668 Eigenvalues --- 0.05679 0.05795 0.07779 0.07904 0.08715 Eigenvalues --- 0.12632 0.15768 0.15931 0.16003 0.16012 Eigenvalues --- 0.16052 0.16112 0.16742 0.17059 0.17423 Eigenvalues --- 0.19426 0.20639 0.23002 0.25304 0.27844 Eigenvalues --- 0.29191 0.30131 0.30821 0.32717 0.33897 Eigenvalues --- 0.33959 0.34127 0.34130 0.34160 0.34247 Eigenvalues --- 0.34267 0.34320 0.34429 0.35387 0.37037 Eigenvalues --- 0.38550 0.44643 0.52986 0.63454 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.10088660D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70336 -0.61905 -0.44835 0.34392 0.02013 Iteration 1 RMS(Cart)= 0.00160139 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05755 0.00001 0.00001 0.00000 0.00001 2.05757 R2 2.06056 0.00001 0.00002 0.00000 0.00002 2.06058 R3 2.05683 0.00001 0.00002 -0.00001 0.00002 2.05685 R4 2.86603 0.00001 0.00001 0.00001 0.00002 2.86606 R5 2.06694 0.00001 0.00002 -0.00002 0.00000 2.06694 R6 2.88350 0.00001 0.00001 0.00003 0.00004 2.88354 R7 2.69530 -0.00001 -0.00001 -0.00001 -0.00002 2.69528 R8 2.06049 0.00001 0.00003 0.00000 0.00003 2.06051 R9 2.06393 0.00001 0.00002 0.00000 0.00002 2.06394 R10 2.86466 -0.00001 0.00001 -0.00004 -0.00003 2.86463 R11 2.05984 0.00001 0.00003 -0.00001 0.00002 2.05986 R12 2.86014 0.00000 0.00000 0.00001 0.00001 2.86014 R13 2.76267 0.00003 0.00000 0.00008 0.00007 2.76274 R14 2.05975 0.00001 0.00002 -0.00001 0.00002 2.05977 R15 2.05905 0.00001 0.00002 0.00000 0.00002 2.05907 R16 2.05655 0.00001 0.00002 0.00000 0.00002 2.05657 R17 2.69085 0.00001 0.00000 0.00006 0.00006 2.69091 R18 1.81868 0.00002 0.00004 -0.00001 0.00003 1.81871 R19 2.45633 -0.00007 -0.00012 -0.00001 -0.00013 2.45620 A1 1.89685 0.00000 0.00001 0.00000 0.00001 1.89686 A2 1.88534 0.00000 -0.00001 0.00000 -0.00001 1.88533 A3 1.92548 0.00000 -0.00002 0.00000 -0.00003 1.92546 A4 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A5 1.93305 0.00000 0.00006 0.00001 0.00007 1.93312 A6 1.92593 0.00000 -0.00004 0.00000 -0.00004 1.92589 A7 1.91760 0.00000 -0.00003 0.00000 -0.00003 1.91757 A8 1.98734 0.00000 0.00001 0.00002 0.00003 1.98737 A9 1.82363 0.00000 0.00003 0.00005 0.00007 1.82371 A10 1.91678 0.00000 0.00002 -0.00002 0.00000 1.91678 A11 1.89208 0.00000 0.00006 -0.00006 0.00001 1.89209 A12 1.92256 -0.00001 -0.00008 0.00000 -0.00008 1.92248 A13 1.89918 0.00000 0.00001 0.00001 0.00002 1.89921 A14 1.89547 0.00000 -0.00004 -0.00004 -0.00009 1.89538 A15 2.00733 0.00001 0.00005 0.00005 0.00010 2.00743 A16 1.87095 0.00000 -0.00004 -0.00001 -0.00004 1.87091 A17 1.90112 0.00000 0.00006 0.00002 0.00008 1.90120 A18 1.88521 0.00000 -0.00005 -0.00003 -0.00008 1.88513 A19 1.95331 0.00000 0.00000 0.00000 0.00000 1.95331 A20 1.97859 0.00000 -0.00003 0.00005 0.00002 1.97862 A21 1.85318 0.00000 0.00001 0.00002 0.00003 1.85321 A22 1.92510 0.00000 0.00000 0.00002 0.00002 1.92513 A23 1.84171 0.00000 0.00004 -0.00005 -0.00001 1.84170 A24 1.90482 -0.00001 -0.00002 -0.00004 -0.00007 1.90475 A25 1.93062 0.00000 0.00002 -0.00001 0.00000 1.93063 A26 1.91395 0.00001 0.00001 0.00003 0.00004 1.91399 A27 1.92465 0.00000 0.00001 0.00001 0.00002 1.92467 A28 1.89432 0.00000 -0.00002 -0.00001 -0.00003 1.89429 A29 1.90459 0.00000 -0.00001 -0.00001 -0.00002 1.90457 A30 1.89508 0.00000 -0.00001 -0.00001 -0.00002 1.89506 A31 1.89543 0.00000 -0.00001 -0.00001 -0.00002 1.89541 A32 1.76917 0.00001 0.00000 -0.00001 -0.00001 1.76916 A33 1.95612 -0.00001 0.00005 -0.00006 -0.00001 1.95612 D1 -1.01973 0.00000 0.00072 0.00000 0.00073 -1.01900 D2 1.13848 0.00000 0.00073 0.00000 0.00073 1.13921 D3 -3.04632 0.00000 0.00065 0.00004 0.00070 -3.04563 D4 -3.12064 0.00000 0.00068 0.00000 0.00069 -3.11995 D5 -0.96243 0.00000 0.00069 0.00000 0.00068 -0.96174 D6 1.13595 0.00000 0.00061 0.00004 0.00065 1.13661 D7 1.06228 0.00000 0.00067 0.00000 0.00067 1.06295 D8 -3.06270 0.00000 0.00067 0.00000 0.00067 -3.06203 D9 -0.96432 0.00000 0.00060 0.00004 0.00064 -0.96368 D10 3.01623 0.00000 0.00103 0.00034 0.00137 3.01760 D11 0.98509 0.00000 0.00109 0.00037 0.00146 0.98655 D12 -1.12918 0.00000 0.00116 0.00041 0.00156 -1.12761 D13 -1.10830 0.00000 0.00101 0.00035 0.00135 -1.10695 D14 -3.13944 0.00000 0.00107 0.00037 0.00144 -3.13800 D15 1.02948 0.00000 0.00113 0.00041 0.00154 1.03102 D16 0.97444 0.00000 0.00105 0.00027 0.00131 0.97576 D17 -1.05669 0.00000 0.00111 0.00029 0.00140 -1.05529 D18 3.11222 0.00000 0.00117 0.00033 0.00150 3.11373 D19 2.99983 0.00000 -0.00002 -0.00002 -0.00003 2.99980 D20 0.95556 0.00000 -0.00002 -0.00002 -0.00004 0.95553 D21 -1.14216 0.00000 -0.00003 0.00004 0.00001 -1.14215 D22 0.94004 0.00000 0.00082 0.00032 0.00114 0.94118 D23 3.13102 0.00001 0.00080 0.00039 0.00119 3.13221 D24 -1.06100 0.00000 0.00076 0.00038 0.00114 -1.05986 D25 3.07677 0.00000 0.00092 0.00038 0.00130 3.07807 D26 -1.01543 0.00001 0.00090 0.00045 0.00135 -1.01408 D27 1.07574 0.00000 0.00086 0.00044 0.00130 1.07704 D28 -1.17981 0.00000 0.00088 0.00037 0.00125 -1.17856 D29 1.01117 0.00000 0.00086 0.00043 0.00129 1.01247 D30 3.10234 0.00000 0.00082 0.00042 0.00125 3.10359 D31 0.96395 0.00000 0.00016 0.00021 0.00037 0.96432 D32 -1.12480 0.00000 0.00017 0.00021 0.00038 -1.12442 D33 3.07242 0.00000 0.00017 0.00019 0.00036 3.07278 D34 -3.11324 0.00000 0.00014 0.00026 0.00041 -3.11284 D35 1.08119 0.00000 0.00015 0.00026 0.00041 1.08160 D36 -1.00478 0.00000 0.00015 0.00025 0.00040 -1.00438 D37 -1.09751 0.00000 0.00018 0.00018 0.00037 -1.09715 D38 3.09692 0.00000 0.00019 0.00019 0.00037 3.09729 D39 1.01095 0.00000 0.00019 0.00017 0.00036 1.01130 D40 2.83463 0.00000 -0.00005 -0.00034 -0.00038 2.83424 D41 0.75868 0.00000 -0.00007 -0.00032 -0.00039 0.75829 D42 -1.30995 0.00000 -0.00008 -0.00029 -0.00037 -1.31033 D43 -1.83293 0.00000 -0.00069 0.00023 -0.00045 -1.83339 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.005458 0.001800 NO RMS Displacement 0.001601 0.001200 NO Predicted change in Energy=-1.961701D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304374 -2.299727 -0.653904 2 6 0 -1.242156 -1.755715 -0.754597 3 1 0 -1.429959 -1.576402 -1.813644 4 1 0 -2.039563 -2.383545 -0.361322 5 6 0 -1.176380 -0.446873 0.008840 6 1 0 -0.965815 -0.642290 1.064218 7 6 0 -0.156328 0.542042 -0.547869 8 1 0 -0.265075 1.491955 -0.023692 9 1 0 -0.386983 0.725359 -1.599570 10 6 0 1.288465 0.092431 -0.456369 11 1 0 1.439498 -0.886560 -0.911266 12 6 0 2.266549 1.094737 -1.030377 13 1 0 2.139422 2.068821 -0.558081 14 1 0 2.094160 1.203636 -2.100740 15 1 0 3.288845 0.754663 -0.876644 16 8 0 -2.492176 0.093586 -0.095360 17 8 0 -2.582758 1.234862 0.751385 18 1 0 -3.100910 0.886858 1.483957 19 8 0 1.569042 -0.089972 0.966793 20 8 0 2.631482 -0.811531 1.166702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088818 0.000000 3 H 1.770632 1.090414 0.000000 4 H 1.761678 1.088436 1.769840 0.000000 5 C 2.152370 1.516651 2.159071 2.152395 0.000000 6 H 2.477206 2.150388 3.061060 2.493405 1.093778 7 C 2.847598 2.549794 2.777072 3.484312 1.525904 8 H 3.843900 3.469333 3.738409 4.275781 2.142566 9 H 3.170529 2.756996 2.536086 3.732233 2.141088 10 C 2.880725 3.147797 3.466558 4.149127 2.565683 11 H 2.259285 2.823339 3.086090 3.827175 2.807621 12 C 4.274783 4.529033 4.627382 5.575722 3.912837 13 H 5.006549 5.108891 5.254005 6.109516 4.200554 14 H 4.485516 4.658419 4.497828 5.742918 4.227403 15 H 4.721243 5.181396 5.345928 6.205307 4.708079 16 O 3.290350 2.327458 2.621005 2.532148 1.426279 17 O 4.433869 3.606764 3.976371 3.824402 2.314629 18 H 4.748199 3.930558 4.442286 3.902185 2.767422 19 O 3.319543 3.693335 4.351358 4.477320 2.929573 20 O 3.761461 4.425827 5.095370 5.159917 3.996678 6 7 8 9 10 6 H 0.000000 7 C 2.157947 0.000000 8 H 2.495915 1.090377 0.000000 9 H 3.049800 1.092191 1.756679 0.000000 10 C 2.816697 1.515899 2.135267 2.124766 0.000000 11 H 3.122137 2.172469 3.057890 2.531418 1.090030 12 C 4.225254 2.531525 2.753238 2.738914 1.513523 13 H 4.429952 2.757105 2.529813 3.045047 2.154203 14 H 4.773662 2.813150 3.156461 2.576042 2.141933 15 H 4.880631 3.467351 3.728468 3.746357 2.148652 16 O 2.053269 2.421170 2.630694 2.663385 3.797838 17 O 2.497213 2.838243 2.457336 3.256995 4.213098 18 H 2.659531 3.594131 3.268197 4.110915 4.864421 19 O 2.596160 2.381290 2.616781 3.328215 1.461980 20 O 3.602734 3.541723 3.887561 4.373262 2.292423 11 12 13 14 15 11 H 0.000000 12 C 2.150288 0.000000 13 H 3.057599 1.089983 0.000000 14 H 2.492458 1.089612 1.769291 0.000000 15 H 2.472832 1.088289 1.774730 1.768406 0.000000 16 O 4.133334 4.951972 5.056418 5.127206 5.870914 17 O 4.841837 5.168181 4.970833 5.478062 6.112021 18 H 5.431152 5.930827 5.747002 6.319744 6.813141 19 O 2.044123 2.424611 2.703879 3.370301 2.658832 20 O 2.396749 2.931585 3.393144 3.876311 2.657133 16 17 18 19 20 16 O 0.000000 17 O 1.423971 0.000000 18 H 1.869246 0.962418 0.000000 19 O 4.201828 4.363374 4.798970 0.000000 20 O 5.353869 5.616807 5.987111 1.299765 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284161 2.275949 0.724625 2 6 0 -1.225007 1.733812 0.804750 3 1 0 -1.415390 1.518165 1.856536 4 1 0 -2.018424 2.379480 0.432870 5 6 0 -1.165100 0.452460 -0.004436 6 1 0 -0.951873 0.683948 -1.051956 7 6 0 -0.151231 -0.561052 0.518295 8 1 0 -0.264281 -1.491221 -0.039312 9 1 0 -0.384476 -0.780207 1.562540 10 6 0 1.296096 -0.116331 0.444696 11 1 0 1.451694 0.845119 0.934152 12 6 0 2.267899 -1.143610 0.984184 13 1 0 2.136260 -2.099671 0.477545 14 1 0 2.093291 -1.289371 2.049792 15 1 0 3.292243 -0.803863 0.843950 16 8 0 -2.483940 -0.084199 0.078813 17 8 0 -2.579361 -1.194295 -0.807908 18 1 0 -3.094513 -0.817785 -1.528399 19 8 0 1.579826 0.114782 -0.970743 20 8 0 2.646434 0.837186 -1.143572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4781193 0.8417401 0.8020533 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 493.0117135612 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 = 492.9999629762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001539 -0.000065 0.000161 Ang= -0.18 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) = -497.865844016 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.000000965 0.000001070 -0.000000257 2 6 -0.000002497 0.000001685 0.000003939 3 1 -0.000001683 0.000001133 -0.000001603 4 1 -0.000001420 -0.000000547 0.000000144 5 6 -0.000008183 -0.000001108 0.000000183 6 1 0.000001306 -0.000000579 0.000002688 7 6 0.000011921 -0.000002069 0.000000902 8 1 -0.000002706 0.000002183 -0.000000345 9 1 -0.000000976 0.000000308 -0.000002774 10 6 -0.000018460 0.000003329 -0.000025140 11 1 0.000003193 -0.000000660 0.000002417 12 6 -0.000000547 -0.000003765 0.000004692 13 1 0.000000967 0.000000577 0.000001458 14 1 -0.000000176 0.000001350 -0.000001632 15 1 0.000001594 -0.000002113 -0.000000155 16 8 0.000005782 0.000006507 0.000001688 17 8 0.000005437 -0.000003654 -0.000010467 18 1 -0.000004206 -0.000001131 0.000006791 19 8 0.000012704 -0.000002172 0.000017106 20 8 -0.000003015 -0.000000344 0.000000365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025140 RMS 0.000005912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019267 RMS 0.000002945 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 3.27D-08 DEPred=-1.96D-08 R=-1.66D+00 Trust test=-1.66D+00 RLast= 6.24D-03 DXMaxT set to 1.06D-01 ITU= -1 -1 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00057 0.00353 0.00396 0.00447 0.00594 Eigenvalues --- 0.00666 0.01239 0.03344 0.03858 0.04283 Eigenvalues --- 0.04827 0.05058 0.05424 0.05606 0.05670 Eigenvalues --- 0.05677 0.05793 0.07790 0.07826 0.08732 Eigenvalues --- 0.12599 0.15742 0.15847 0.15957 0.16006 Eigenvalues --- 0.16019 0.16133 0.16606 0.17074 0.17405 Eigenvalues --- 0.19406 0.20773 0.22966 0.25418 0.27902 Eigenvalues --- 0.29023 0.30079 0.30883 0.32194 0.33862 Eigenvalues --- 0.34021 0.34052 0.34133 0.34156 0.34188 Eigenvalues --- 0.34262 0.34315 0.34332 0.35223 0.35530 Eigenvalues --- 0.37813 0.44429 0.54072 0.60092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.65863450D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30668 -0.30238 -0.16094 0.16313 -0.00649 Iteration 1 RMS(Cart)= 0.00029404 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 0.00001 -0.00001 0.00000 2.05757 R2 2.06058 0.00000 0.00001 0.00000 0.00001 2.06059 R3 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R4 2.86606 0.00000 0.00000 -0.00001 -0.00001 2.86605 R5 2.06694 0.00000 0.00001 0.00000 0.00001 2.06695 R6 2.88354 0.00000 0.00002 0.00000 0.00002 2.88356 R7 2.69528 -0.00001 -0.00001 -0.00001 -0.00002 2.69526 R8 2.06051 0.00000 0.00001 -0.00001 0.00001 2.06052 R9 2.06394 0.00000 0.00001 0.00000 0.00001 2.06395 R10 2.86463 -0.00001 -0.00001 -0.00001 -0.00003 2.86461 R11 2.05986 0.00000 0.00001 -0.00001 0.00000 2.05986 R12 2.86014 0.00000 0.00000 -0.00001 -0.00001 2.86014 R13 2.76274 0.00002 0.00006 0.00002 0.00008 2.76282 R14 2.05977 0.00000 0.00001 0.00000 0.00001 2.05978 R15 2.05907 0.00000 0.00001 -0.00001 0.00001 2.05908 R16 2.05657 0.00000 0.00001 -0.00001 0.00001 2.05657 R17 2.69091 -0.00001 0.00002 -0.00003 -0.00001 2.69090 R18 1.81871 0.00001 0.00002 -0.00001 0.00001 1.81872 R19 2.45620 0.00000 -0.00005 0.00003 -0.00003 2.45617 A1 1.89686 0.00000 -0.00001 0.00001 0.00000 1.89686 A2 1.88533 0.00000 0.00000 0.00000 0.00001 1.88534 A3 1.92546 0.00000 0.00000 -0.00001 -0.00002 1.92544 A4 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A5 1.93312 0.00000 -0.00001 0.00000 0.00000 1.93312 A6 1.92589 0.00000 0.00001 0.00000 0.00001 1.92590 A7 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A8 1.98737 0.00000 0.00000 0.00000 0.00000 1.98737 A9 1.82371 0.00000 0.00001 -0.00001 0.00000 1.82371 A10 1.91678 0.00000 -0.00001 0.00001 0.00000 1.91678 A11 1.89209 0.00000 0.00001 0.00001 0.00003 1.89211 A12 1.92248 0.00000 -0.00001 -0.00001 -0.00002 1.92245 A13 1.89921 0.00000 -0.00001 -0.00001 -0.00002 1.89919 A14 1.89538 0.00000 -0.00001 -0.00001 -0.00002 1.89536 A15 2.00743 0.00000 0.00002 0.00000 0.00003 2.00746 A16 1.87091 0.00000 -0.00002 0.00000 -0.00002 1.87089 A17 1.90120 0.00000 0.00001 0.00003 0.00004 1.90124 A18 1.88513 0.00000 -0.00001 -0.00001 -0.00001 1.88512 A19 1.95331 0.00000 0.00003 0.00000 0.00003 1.95334 A20 1.97862 0.00000 0.00002 0.00000 0.00002 1.97864 A21 1.85321 0.00000 0.00001 0.00002 0.00003 1.85325 A22 1.92513 0.00000 0.00001 0.00001 0.00002 1.92514 A23 1.84170 0.00000 -0.00002 -0.00001 -0.00003 1.84166 A24 1.90475 -0.00001 -0.00005 -0.00002 -0.00008 1.90468 A25 1.93063 0.00000 0.00000 0.00000 -0.00001 1.93062 A26 1.91399 0.00000 0.00003 0.00000 0.00003 1.91402 A27 1.92467 0.00000 0.00000 -0.00001 0.00000 1.92467 A28 1.89429 0.00000 -0.00001 0.00000 -0.00001 1.89428 A29 1.90457 0.00000 -0.00001 0.00000 -0.00001 1.90456 A30 1.89506 0.00000 -0.00001 0.00001 0.00000 1.89506 A31 1.89541 0.00000 0.00000 -0.00001 -0.00001 1.89541 A32 1.76916 0.00000 -0.00001 0.00001 0.00000 1.76916 A33 1.95612 0.00000 0.00001 0.00000 0.00001 1.95613 D1 -1.01900 0.00000 -0.00012 0.00002 -0.00010 -1.01910 D2 1.13921 0.00000 -0.00014 0.00003 -0.00010 1.13911 D3 -3.04563 0.00000 -0.00014 0.00001 -0.00013 -3.04576 D4 -3.11995 0.00000 -0.00011 0.00002 -0.00009 -3.12004 D5 -0.96174 0.00000 -0.00012 0.00003 -0.00009 -0.96183 D6 1.13661 0.00000 -0.00013 0.00001 -0.00012 1.13649 D7 1.06295 0.00000 -0.00011 0.00002 -0.00009 1.06285 D8 -3.06203 0.00000 -0.00013 0.00003 -0.00010 -3.06212 D9 -0.96368 0.00000 -0.00013 0.00001 -0.00012 -0.96380 D10 3.01760 0.00000 0.00007 0.00002 0.00010 3.01770 D11 0.98655 0.00000 0.00010 0.00004 0.00014 0.98669 D12 -1.12761 0.00000 0.00009 0.00006 0.00015 -1.12746 D13 -1.10695 0.00000 0.00006 0.00003 0.00010 -1.10685 D14 -3.13800 0.00000 0.00009 0.00005 0.00014 -3.13786 D15 1.03102 0.00000 0.00009 0.00006 0.00015 1.03117 D16 0.97576 0.00000 0.00007 0.00005 0.00011 0.97587 D17 -1.05529 0.00000 0.00009 0.00006 0.00015 -1.05514 D18 3.11373 0.00000 0.00009 0.00008 0.00017 3.11389 D19 2.99980 0.00000 -0.00006 0.00001 -0.00005 2.99974 D20 0.95553 0.00000 -0.00007 0.00001 -0.00006 0.95546 D21 -1.14215 0.00000 -0.00006 0.00000 -0.00007 -1.14222 D22 0.94118 0.00000 0.00012 0.00014 0.00026 0.94144 D23 3.13221 0.00000 0.00017 0.00016 0.00033 3.13253 D24 -1.05986 0.00000 0.00012 0.00014 0.00027 -1.05959 D25 3.07807 0.00000 0.00013 0.00016 0.00029 3.07836 D26 -1.01408 0.00000 0.00018 0.00017 0.00035 -1.01373 D27 1.07704 0.00000 0.00014 0.00016 0.00029 1.07733 D28 -1.17856 0.00000 0.00011 0.00016 0.00028 -1.17829 D29 1.01247 0.00000 0.00017 0.00018 0.00034 1.01281 D30 3.10359 0.00000 0.00012 0.00016 0.00028 3.10387 D31 0.96432 0.00000 0.00011 0.00011 0.00022 0.96454 D32 -1.12442 0.00000 0.00011 0.00011 0.00022 -1.12420 D33 3.07278 0.00000 0.00010 0.00010 0.00020 3.07298 D34 -3.11284 0.00000 0.00017 0.00012 0.00029 -3.11255 D35 1.08160 0.00000 0.00017 0.00012 0.00029 1.08189 D36 -1.00438 0.00000 0.00016 0.00011 0.00027 -1.00411 D37 -1.09715 0.00000 0.00012 0.00009 0.00021 -1.09694 D38 3.09729 0.00000 0.00012 0.00009 0.00021 3.09750 D39 1.01130 0.00000 0.00011 0.00009 0.00020 1.01150 D40 2.83424 0.00000 -0.00020 -0.00005 -0.00025 2.83399 D41 0.75829 0.00000 -0.00023 -0.00006 -0.00029 0.75800 D42 -1.31033 0.00000 -0.00021 -0.00005 -0.00025 -1.31058 D43 -1.83339 0.00000 -0.00007 -0.00003 -0.00009 -1.83348 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-3.699826D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5259 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4263 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5159 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.462 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6824 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0217 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3205 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6389 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7596 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3454 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8686 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8678 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.4908 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8237 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4086 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.1497 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8165 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.5973 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.0173 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.195 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9309 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.01 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.9164 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3664 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1812 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3016 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5214 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1343 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6167 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6636 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2753 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.535 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.1237 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5791 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5991 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3654 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0773 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.3843 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.272 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.5015 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.76 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.1037 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.1228 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.9024 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.4413 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -55.2148 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 172.8959 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 56.5251 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -64.6075 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -63.4235 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -179.7943 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 59.0731 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 55.9069 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -60.4639 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 178.4035 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.8757 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.7477 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.4405 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.9254 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.4622 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -60.7253 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.3606 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.1027 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 61.7098 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -67.5268 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 58.01 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 177.8225 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.2517 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.4246 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.0572 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.3524 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.9713 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.5469 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.862 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.4617 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 57.9435 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.3903 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.4467 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -75.0762 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -105.0452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304374 -2.299727 -0.653904 2 6 0 -1.242156 -1.755715 -0.754597 3 1 0 -1.429959 -1.576402 -1.813644 4 1 0 -2.039563 -2.383545 -0.361322 5 6 0 -1.176380 -0.446873 0.008840 6 1 0 -0.965815 -0.642290 1.064218 7 6 0 -0.156328 0.542042 -0.547869 8 1 0 -0.265075 1.491955 -0.023692 9 1 0 -0.386983 0.725359 -1.599570 10 6 0 1.288465 0.092431 -0.456369 11 1 0 1.439498 -0.886560 -0.911266 12 6 0 2.266549 1.094737 -1.030377 13 1 0 2.139422 2.068821 -0.558081 14 1 0 2.094160 1.203636 -2.100740 15 1 0 3.288845 0.754663 -0.876644 16 8 0 -2.492176 0.093586 -0.095360 17 8 0 -2.582758 1.234862 0.751385 18 1 0 -3.100910 0.886858 1.483957 19 8 0 1.569042 -0.089972 0.966793 20 8 0 2.631482 -0.811531 1.166702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088818 0.000000 3 H 1.770632 1.090414 0.000000 4 H 1.761678 1.088436 1.769840 0.000000 5 C 2.152370 1.516651 2.159071 2.152395 0.000000 6 H 2.477206 2.150388 3.061060 2.493405 1.093778 7 C 2.847598 2.549794 2.777072 3.484312 1.525904 8 H 3.843900 3.469333 3.738409 4.275781 2.142566 9 H 3.170529 2.756996 2.536086 3.732233 2.141088 10 C 2.880725 3.147797 3.466558 4.149127 2.565683 11 H 2.259285 2.823339 3.086090 3.827175 2.807621 12 C 4.274783 4.529033 4.627382 5.575722 3.912837 13 H 5.006549 5.108891 5.254005 6.109516 4.200554 14 H 4.485516 4.658419 4.497828 5.742918 4.227403 15 H 4.721243 5.181396 5.345928 6.205307 4.708079 16 O 3.290350 2.327458 2.621005 2.532148 1.426279 17 O 4.433869 3.606764 3.976371 3.824402 2.314629 18 H 4.748199 3.930558 4.442286 3.902185 2.767422 19 O 3.319543 3.693335 4.351358 4.477320 2.929573 20 O 3.761461 4.425827 5.095370 5.159917 3.996678 6 7 8 9 10 6 H 0.000000 7 C 2.157947 0.000000 8 H 2.495915 1.090377 0.000000 9 H 3.049800 1.092191 1.756679 0.000000 10 C 2.816697 1.515899 2.135267 2.124766 0.000000 11 H 3.122137 2.172469 3.057890 2.531418 1.090030 12 C 4.225254 2.531525 2.753238 2.738914 1.513523 13 H 4.429952 2.757105 2.529813 3.045047 2.154203 14 H 4.773662 2.813150 3.156461 2.576042 2.141933 15 H 4.880631 3.467351 3.728468 3.746357 2.148652 16 O 2.053269 2.421170 2.630694 2.663385 3.797838 17 O 2.497213 2.838243 2.457336 3.256995 4.213098 18 H 2.659531 3.594131 3.268197 4.110915 4.864421 19 O 2.596160 2.381290 2.616781 3.328215 1.461980 20 O 3.602734 3.541723 3.887561 4.373262 2.292423 11 12 13 14 15 11 H 0.000000 12 C 2.150288 0.000000 13 H 3.057599 1.089983 0.000000 14 H 2.492458 1.089612 1.769291 0.000000 15 H 2.472832 1.088289 1.774730 1.768406 0.000000 16 O 4.133334 4.951972 5.056418 5.127206 5.870914 17 O 4.841837 5.168181 4.970833 5.478062 6.112021 18 H 5.431152 5.930827 5.747002 6.319744 6.813141 19 O 2.044123 2.424611 2.703879 3.370301 2.658832 20 O 2.396749 2.931585 3.393144 3.876311 2.657133 16 17 18 19 20 16 O 0.000000 17 O 1.423971 0.000000 18 H 1.869246 0.962418 0.000000 19 O 4.201828 4.363374 4.798970 0.000000 20 O 5.353869 5.616807 5.987111 1.299765 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284161 2.275949 0.724625 2 6 0 -1.225007 1.733812 0.804750 3 1 0 -1.415390 1.518165 1.856536 4 1 0 -2.018424 2.379480 0.432870 5 6 0 -1.165100 0.452460 -0.004436 6 1 0 -0.951873 0.683948 -1.051956 7 6 0 -0.151231 -0.561052 0.518295 8 1 0 -0.264281 -1.491221 -0.039312 9 1 0 -0.384476 -0.780207 1.562540 10 6 0 1.296096 -0.116331 0.444696 11 1 0 1.451694 0.845119 0.934152 12 6 0 2.267899 -1.143610 0.984184 13 1 0 2.136260 -2.099671 0.477545 14 1 0 2.093291 -1.289371 2.049792 15 1 0 3.292243 -0.803863 0.843950 16 8 0 -2.483940 -0.084199 0.078813 17 8 0 -2.579361 -1.194295 -0.807908 18 1 0 -3.094513 -0.817785 -1.528399 19 8 0 1.579826 0.114782 -0.970743 20 8 0 2.646434 0.837186 -1.143572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4781193 0.8417401 0.8020533 ********************************************************************** 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 -- -19.37335 -19.32254 -19.31742 -19.31469 -10.36098 Alpha occ. eigenvalues -- -10.35073 -10.29698 -10.29154 -10.28900 -1.30884 Alpha occ. eigenvalues -- -1.24163 -1.02784 -0.99521 -0.88728 -0.85543 Alpha occ. eigenvalues -- -0.80558 -0.72233 -0.69100 -0.63401 -0.62886 Alpha occ. eigenvalues -- -0.60787 -0.59033 -0.56660 -0.56121 -0.52994 Alpha occ. eigenvalues -- -0.51097 -0.49886 -0.49063 -0.48719 -0.47913 Alpha occ. eigenvalues -- -0.45389 -0.44323 -0.43083 -0.39150 -0.37069 Alpha occ. eigenvalues -- -0.36818 -0.35753 Alpha virt. eigenvalues -- 0.02992 0.03241 0.03606 0.04467 0.05117 Alpha virt. eigenvalues -- 0.05662 0.05782 0.06581 0.06961 0.07803 Alpha virt. eigenvalues -- 0.08223 0.09921 0.10311 0.10900 0.11081 Alpha virt. eigenvalues -- 0.11766 0.12308 0.12484 0.12825 0.13293 Alpha virt. eigenvalues -- 0.13536 0.13707 0.14162 0.14941 0.15222 Alpha virt. eigenvalues -- 0.15669 0.15937 0.16525 0.16703 0.17192 Alpha virt. eigenvalues -- 0.18238 0.19137 0.19510 0.20002 0.20241 Alpha virt. eigenvalues -- 0.21311 0.21397 0.22010 0.22570 0.22963 Alpha virt. eigenvalues -- 0.23662 0.24209 0.24461 0.25569 0.25802 Alpha virt. eigenvalues -- 0.25991 0.26342 0.26925 0.27677 0.27876 Alpha virt. eigenvalues -- 0.28114 0.28726 0.29234 0.29674 0.30325 Alpha virt. eigenvalues -- 0.30895 0.31329 0.31604 0.32584 0.33005 Alpha virt. eigenvalues -- 0.33752 0.33996 0.34361 0.35236 0.35797 Alpha virt. eigenvalues -- 0.36188 0.36506 0.37239 0.37732 0.37835 Alpha virt. eigenvalues -- 0.38493 0.39007 0.39693 0.39731 0.40369 Alpha virt. eigenvalues -- 0.40585 0.41128 0.41504 0.42189 0.42435 Alpha virt. eigenvalues -- 0.42687 0.43358 0.43686 0.44021 0.44306 Alpha virt. eigenvalues -- 0.44793 0.45239 0.45484 0.46460 0.46591 Alpha virt. eigenvalues -- 0.46863 0.47438 0.48787 0.49218 0.49585 Alpha virt. eigenvalues -- 0.50207 0.50448 0.51474 0.52284 0.52484 Alpha virt. eigenvalues -- 0.53145 0.53889 0.54252 0.54807 0.55772 Alpha virt. eigenvalues -- 0.56291 0.57141 0.58215 0.58422 0.58816 Alpha virt. eigenvalues -- 0.59320 0.60030 0.60388 0.61411 0.61528 Alpha virt. eigenvalues -- 0.62682 0.63225 0.63829 0.64281 0.65423 Alpha virt. eigenvalues -- 0.66206 0.66556 0.67306 0.68504 0.69206 Alpha virt. eigenvalues -- 0.69565 0.70456 0.71435 0.72955 0.73581 Alpha virt. eigenvalues -- 0.74123 0.74751 0.75312 0.75656 0.76246 Alpha virt. eigenvalues -- 0.76692 0.78079 0.78446 0.78949 0.79961 Alpha virt. eigenvalues -- 0.80676 0.81773 0.82099 0.82198 0.83237 Alpha virt. eigenvalues -- 0.83500 0.84553 0.84725 0.85342 0.86031 Alpha virt. eigenvalues -- 0.86324 0.86777 0.87243 0.88165 0.88776 Alpha virt. eigenvalues -- 0.89193 0.90005 0.90539 0.90846 0.91740 Alpha virt. eigenvalues -- 0.92051 0.92656 0.92848 0.93991 0.94780 Alpha virt. eigenvalues -- 0.95351 0.96524 0.96930 0.97316 0.98273 Alpha virt. eigenvalues -- 0.98778 0.99324 0.99555 1.00642 1.00978 Alpha virt. eigenvalues -- 1.01785 1.01939 1.02689 1.03552 1.04190 Alpha virt. eigenvalues -- 1.04854 1.05424 1.05961 1.06959 1.07157 Alpha virt. eigenvalues -- 1.07606 1.07974 1.08649 1.09627 1.10248 Alpha virt. eigenvalues -- 1.11348 1.12914 1.13039 1.13682 1.14090 Alpha virt. eigenvalues -- 1.14564 1.15162 1.16378 1.16458 1.17536 Alpha virt. eigenvalues -- 1.18050 1.19287 1.19692 1.20300 1.20895 Alpha virt. eigenvalues -- 1.22705 1.23177 1.23700 1.25031 1.25600 Alpha virt. eigenvalues -- 1.27116 1.27933 1.28951 1.29785 1.30273 Alpha virt. eigenvalues -- 1.30539 1.30650 1.32334 1.33010 1.33926 Alpha virt. eigenvalues -- 1.34813 1.35463 1.36850 1.37020 1.37722 Alpha virt. eigenvalues -- 1.38435 1.39219 1.40139 1.41644 1.42133 Alpha virt. eigenvalues -- 1.43325 1.43856 1.44746 1.45542 1.46173 Alpha virt. eigenvalues -- 1.47119 1.47960 1.48838 1.49448 1.50243 Alpha virt. eigenvalues -- 1.50566 1.51938 1.52936 1.53409 1.54019 Alpha virt. eigenvalues -- 1.54579 1.55737 1.56330 1.57131 1.57365 Alpha virt. eigenvalues -- 1.58253 1.58955 1.59290 1.60147 1.60421 Alpha virt. eigenvalues -- 1.61321 1.61809 1.62631 1.63062 1.63265 Alpha virt. eigenvalues -- 1.65346 1.66370 1.66663 1.67067 1.68004 Alpha virt. eigenvalues -- 1.68630 1.69022 1.69777 1.71242 1.71562 Alpha virt. eigenvalues -- 1.73101 1.74403 1.75041 1.75637 1.76610 Alpha virt. eigenvalues -- 1.77347 1.78017 1.78309 1.80257 1.80633 Alpha virt. eigenvalues -- 1.81095 1.82448 1.82919 1.83605 1.84694 Alpha virt. eigenvalues -- 1.85582 1.86938 1.87408 1.88313 1.89348 Alpha virt. eigenvalues -- 1.89517 1.90951 1.92156 1.93957 1.95158 Alpha virt. eigenvalues -- 1.95535 1.97306 1.97768 1.98151 2.00449 Alpha virt. eigenvalues -- 2.02252 2.02869 2.03048 2.04082 2.05046 Alpha virt. eigenvalues -- 2.06580 2.07331 2.08303 2.09152 2.10133 Alpha virt. eigenvalues -- 2.10286 2.11817 2.12854 2.14493 2.14967 Alpha virt. eigenvalues -- 2.15071 2.16408 2.16780 2.17719 2.17960 Alpha virt. eigenvalues -- 2.19589 2.19904 2.21470 2.22658 2.23961 Alpha virt. eigenvalues -- 2.24749 2.26692 2.27627 2.29402 2.29956 Alpha virt. eigenvalues -- 2.31791 2.33206 2.34262 2.35434 2.36138 Alpha virt. eigenvalues -- 2.37237 2.38127 2.39585 2.40329 2.41389 Alpha virt. eigenvalues -- 2.42292 2.43409 2.43813 2.45214 2.48413 Alpha virt. eigenvalues -- 2.49810 2.50878 2.52317 2.52861 2.53924 Alpha virt. eigenvalues -- 2.55783 2.58575 2.59817 2.60494 2.62949 Alpha virt. eigenvalues -- 2.64279 2.68736 2.69250 2.70829 2.72086 Alpha virt. eigenvalues -- 2.73084 2.74689 2.76427 2.77555 2.79876 Alpha virt. eigenvalues -- 2.80662 2.81639 2.83568 2.87270 2.88473 Alpha virt. eigenvalues -- 2.90063 2.91631 2.93236 2.95652 2.98509 Alpha virt. eigenvalues -- 3.01601 3.02022 3.05724 3.05998 3.06607 Alpha virt. eigenvalues -- 3.10555 3.14004 3.17224 3.19154 3.19784 Alpha virt. eigenvalues -- 3.20927 3.22194 3.22923 3.26636 3.27622 Alpha virt. eigenvalues -- 3.28604 3.29970 3.30739 3.32236 3.33716 Alpha virt. eigenvalues -- 3.35156 3.38122 3.39337 3.39897 3.41617 Alpha virt. eigenvalues -- 3.43393 3.45614 3.46180 3.46777 3.47944 Alpha virt. eigenvalues -- 3.49654 3.50529 3.51240 3.52556 3.54787 Alpha virt. eigenvalues -- 3.55630 3.56039 3.58285 3.58801 3.60919 Alpha virt. eigenvalues -- 3.62061 3.64490 3.65008 3.66291 3.67546 Alpha virt. eigenvalues -- 3.67715 3.68294 3.69893 3.71652 3.73261 Alpha virt. eigenvalues -- 3.74314 3.75703 3.76055 3.77180 3.79222 Alpha virt. eigenvalues -- 3.80232 3.81721 3.83334 3.85920 3.86446 Alpha virt. eigenvalues -- 3.88294 3.89888 3.90947 3.92099 3.93754 Alpha virt. eigenvalues -- 3.94951 3.96453 3.97856 3.99451 3.99694 Alpha virt. eigenvalues -- 4.01491 4.02844 4.04191 4.04603 4.05526 Alpha virt. eigenvalues -- 4.08055 4.08796 4.10415 4.11744 4.12248 Alpha virt. eigenvalues -- 4.13118 4.14713 4.16290 4.17303 4.19126 Alpha virt. eigenvalues -- 4.19340 4.21284 4.22452 4.26171 4.27761 Alpha virt. eigenvalues -- 4.28768 4.30144 4.30841 4.31960 4.34240 Alpha virt. eigenvalues -- 4.35769 4.38566 4.39904 4.42063 4.44015 Alpha virt. eigenvalues -- 4.44466 4.44674 4.48894 4.50369 4.50875 Alpha virt. eigenvalues -- 4.52307 4.52619 4.54002 4.55409 4.55800 Alpha virt. eigenvalues -- 4.57433 4.59088 4.60294 4.60603 4.64265 Alpha virt. eigenvalues -- 4.64641 4.66099 4.68590 4.69415 4.69782 Alpha virt. eigenvalues -- 4.71310 4.73409 4.75225 4.76570 4.78508 Alpha virt. eigenvalues -- 4.79372 4.84066 4.85035 4.87781 4.89795 Alpha virt. eigenvalues -- 4.90796 4.92055 4.93260 4.95116 4.98059 Alpha virt. eigenvalues -- 4.99279 4.99937 5.01132 5.02879 5.04107 Alpha virt. eigenvalues -- 5.06171 5.06489 5.08820 5.11867 5.13438 Alpha virt. eigenvalues -- 5.14491 5.16503 5.17489 5.18808 5.19100 Alpha virt. eigenvalues -- 5.20052 5.21816 5.23506 5.26270 5.28024 Alpha virt. eigenvalues -- 5.28093 5.29141 5.30891 5.31551 5.35077 Alpha virt. eigenvalues -- 5.36759 5.39174 5.42214 5.43495 5.46576 Alpha virt. eigenvalues -- 5.49120 5.53418 5.54833 5.56700 5.58528 Alpha virt. eigenvalues -- 5.59767 5.63683 5.68085 5.68570 5.71801 Alpha virt. eigenvalues -- 5.78839 5.79238 5.82848 5.86032 5.87040 Alpha virt. eigenvalues -- 5.88556 5.90882 5.93012 5.95744 5.96819 Alpha virt. eigenvalues -- 6.01633 6.02104 6.04064 6.07144 6.09605 Alpha virt. eigenvalues -- 6.15189 6.20221 6.22670 6.23935 6.25392 Alpha virt. eigenvalues -- 6.27089 6.30708 6.36447 6.41772 6.43534 Alpha virt. eigenvalues -- 6.44928 6.46819 6.50666 6.51183 6.54177 Alpha virt. eigenvalues -- 6.54774 6.57288 6.60056 6.62668 6.64072 Alpha virt. eigenvalues -- 6.66046 6.67328 6.71366 6.71468 6.75716 Alpha virt. eigenvalues -- 6.78520 6.79272 6.80655 6.89904 6.91416 Alpha virt. eigenvalues -- 6.92436 6.96186 6.98298 6.99704 7.02048 Alpha virt. eigenvalues -- 7.03953 7.07835 7.10136 7.17080 7.18437 Alpha virt. eigenvalues -- 7.20315 7.25548 7.26372 7.29194 7.34371 Alpha virt. eigenvalues -- 7.39660 7.46227 7.47664 7.63094 7.72885 Alpha virt. eigenvalues -- 7.80188 7.82291 7.97189 8.23307 8.32720 Alpha virt. eigenvalues -- 8.37815 13.45637 14.90255 15.11997 15.48468 Alpha virt. eigenvalues -- 17.45586 17.57902 17.64518 18.12430 19.01244 Beta occ. eigenvalues -- -19.36440 -19.31741 -19.31469 -19.30576 -10.36132 Beta occ. eigenvalues -- -10.35071 -10.29696 -10.29127 -10.28899 -1.28037 Beta occ. eigenvalues -- -1.24162 -1.02744 -0.97126 -0.87530 -0.84908 Beta occ. eigenvalues -- -0.80492 -0.71816 -0.68775 -0.63310 -0.61347 Beta occ. eigenvalues -- -0.60075 -0.57017 -0.55618 -0.54159 -0.52307 Beta occ. eigenvalues -- -0.50878 -0.49649 -0.48723 -0.48292 -0.45824 Beta occ. eigenvalues -- -0.45122 -0.43857 -0.42856 -0.39081 -0.36266 Beta occ. eigenvalues -- -0.34872 Beta virt. eigenvalues -- -0.03227 0.03022 0.03264 0.03633 0.04526 Beta virt. eigenvalues -- 0.05127 0.05684 0.05864 0.06567 0.07013 Beta virt. eigenvalues -- 0.07824 0.08263 0.09944 0.10314 0.11029 Beta virt. eigenvalues -- 0.11126 0.11819 0.12368 0.12535 0.12887 Beta virt. eigenvalues -- 0.13316 0.13582 0.13849 0.14214 0.14967 Beta virt. eigenvalues -- 0.15263 0.15754 0.15977 0.16543 0.16749 Beta virt. eigenvalues -- 0.17249 0.18303 0.19231 0.19556 0.20043 Beta virt. eigenvalues -- 0.20502 0.21562 0.21586 0.22100 0.22680 Beta virt. eigenvalues -- 0.23011 0.23911 0.24409 0.24871 0.25661 Beta virt. eigenvalues -- 0.25807 0.26003 0.26522 0.27026 0.27759 Beta virt. eigenvalues -- 0.27936 0.28236 0.28875 0.29287 0.29692 Beta virt. eigenvalues -- 0.30428 0.30986 0.31421 0.31643 0.32756 Beta virt. eigenvalues -- 0.33053 0.33766 0.34040 0.34392 0.35245 Beta virt. eigenvalues -- 0.35842 0.36256 0.36549 0.37267 0.37783 Beta virt. eigenvalues -- 0.37888 0.38519 0.39032 0.39754 0.39759 Beta virt. eigenvalues -- 0.40440 0.40631 0.41156 0.41543 0.42226 Beta virt. eigenvalues -- 0.42474 0.42715 0.43400 0.43700 0.44080 Beta virt. eigenvalues -- 0.44331 0.44817 0.45273 0.45504 0.46502 Beta virt. eigenvalues -- 0.46648 0.46984 0.47471 0.48812 0.49300 Beta virt. eigenvalues -- 0.49609 0.50249 0.50452 0.51518 0.52301 Beta virt. eigenvalues -- 0.52517 0.53155 0.53896 0.54275 0.54830 Beta virt. eigenvalues -- 0.55811 0.56337 0.57253 0.58234 0.58468 Beta virt. eigenvalues -- 0.58828 0.59377 0.60079 0.60418 0.61428 Beta virt. eigenvalues -- 0.61582 0.62757 0.63247 0.63942 0.64347 Beta virt. eigenvalues -- 0.65443 0.66336 0.66591 0.67335 0.68549 Beta virt. eigenvalues -- 0.69308 0.69636 0.70503 0.71493 0.73000 Beta virt. eigenvalues -- 0.73598 0.74235 0.74801 0.75395 0.75737 Beta virt. eigenvalues -- 0.76384 0.76772 0.78175 0.78664 0.79168 Beta virt. eigenvalues -- 0.80035 0.80779 0.81803 0.82259 0.82375 Beta virt. eigenvalues -- 0.83328 0.83529 0.84602 0.84842 0.85490 Beta virt. eigenvalues -- 0.86112 0.86376 0.86883 0.87327 0.88211 Beta virt. eigenvalues -- 0.88862 0.89267 0.90098 0.90679 0.90932 Beta virt. eigenvalues -- 0.91912 0.92098 0.92717 0.92963 0.94018 Beta virt. eigenvalues -- 0.94801 0.95494 0.96656 0.96972 0.97374 Beta virt. eigenvalues -- 0.98422 0.98840 0.99348 0.99605 1.00685 Beta virt. eigenvalues -- 1.01017 1.01878 1.02165 1.02722 1.03646 Beta virt. eigenvalues -- 1.04216 1.04920 1.05542 1.06033 1.07001 Beta virt. eigenvalues -- 1.07236 1.07698 1.08031 1.08698 1.09699 Beta virt. eigenvalues -- 1.10264 1.11379 1.12983 1.13064 1.13715 Beta virt. eigenvalues -- 1.14163 1.14589 1.15276 1.16444 1.16533 Beta virt. eigenvalues -- 1.17582 1.18075 1.19344 1.19754 1.20371 Beta virt. eigenvalues -- 1.20932 1.22753 1.23195 1.23748 1.25061 Beta virt. eigenvalues -- 1.25619 1.27195 1.27998 1.28982 1.29820 Beta virt. eigenvalues -- 1.30361 1.30591 1.30789 1.32366 1.33165 Beta virt. eigenvalues -- 1.33979 1.34831 1.35766 1.36880 1.37064 Beta virt. eigenvalues -- 1.37742 1.38635 1.39252 1.40205 1.41734 Beta virt. eigenvalues -- 1.42246 1.43446 1.43929 1.44754 1.45627 Beta virt. eigenvalues -- 1.46204 1.47389 1.48220 1.48932 1.49556 Beta virt. eigenvalues -- 1.50335 1.50627 1.52011 1.53032 1.53475 Beta virt. eigenvalues -- 1.54049 1.54632 1.55788 1.56430 1.57166 Beta virt. eigenvalues -- 1.57390 1.58285 1.59073 1.59339 1.60197 Beta virt. eigenvalues -- 1.60479 1.61342 1.61844 1.62708 1.63196 Beta virt. eigenvalues -- 1.63325 1.65423 1.66473 1.66759 1.67137 Beta virt. eigenvalues -- 1.68065 1.68671 1.69120 1.69831 1.71296 Beta virt. eigenvalues -- 1.71606 1.73274 1.74518 1.75065 1.75675 Beta virt. eigenvalues -- 1.76665 1.77468 1.78096 1.78370 1.80307 Beta virt. eigenvalues -- 1.80730 1.81190 1.82518 1.83022 1.83667 Beta virt. eigenvalues -- 1.84723 1.85667 1.86987 1.87575 1.88416 Beta virt. eigenvalues -- 1.89480 1.89662 1.91039 1.92250 1.94088 Beta virt. eigenvalues -- 1.95179 1.95651 1.97355 1.97801 1.98364 Beta virt. eigenvalues -- 2.00555 2.02356 2.02997 2.03338 2.04339 Beta virt. eigenvalues -- 2.05177 2.06839 2.07841 2.08483 2.09379 Beta virt. eigenvalues -- 2.10282 2.10487 2.12029 2.13385 2.14719 Beta virt. eigenvalues -- 2.15088 2.15657 2.16915 2.17227 2.17867 Beta virt. eigenvalues -- 2.18194 2.19796 2.20322 2.21994 2.23263 Beta virt. eigenvalues -- 2.24206 2.25199 2.26968 2.28106 2.29519 Beta virt. eigenvalues -- 2.30380 2.31898 2.33438 2.34581 2.35850 Beta virt. eigenvalues -- 2.36310 2.37308 2.38285 2.39887 2.40569 Beta virt. eigenvalues -- 2.41586 2.42457 2.43859 2.44460 2.45411 Beta virt. eigenvalues -- 2.48816 2.50002 2.51008 2.52430 2.53060 Beta virt. eigenvalues -- 2.54178 2.56176 2.58883 2.59988 2.60595 Beta virt. eigenvalues -- 2.63028 2.64605 2.68959 2.69446 2.71293 Beta virt. eigenvalues -- 2.72269 2.73318 2.74896 2.76564 2.77699 Beta virt. eigenvalues -- 2.80168 2.80775 2.81837 2.83743 2.87742 Beta virt. eigenvalues -- 2.88576 2.90299 2.91794 2.93634 2.95894 Beta virt. eigenvalues -- 2.98722 3.01770 3.02344 3.05997 3.06248 Beta virt. eigenvalues -- 3.06749 3.10837 3.14021 3.17399 3.19509 Beta virt. eigenvalues -- 3.20000 3.20945 3.22364 3.23376 3.26903 Beta virt. eigenvalues -- 3.27676 3.28746 3.30137 3.30779 3.32429 Beta virt. eigenvalues -- 3.33884 3.35189 3.38529 3.39653 3.40265 Beta virt. eigenvalues -- 3.41754 3.43491 3.45696 3.46288 3.46882 Beta virt. eigenvalues -- 3.48033 3.49971 3.50580 3.51285 3.52653 Beta virt. eigenvalues -- 3.54818 3.55678 3.56110 3.58385 3.58937 Beta virt. eigenvalues -- 3.60979 3.62116 3.64702 3.65061 3.66354 Beta virt. eigenvalues -- 3.67600 3.67746 3.68332 3.69948 3.71685 Beta virt. eigenvalues -- 3.73304 3.74346 3.75727 3.76075 3.77210 Beta virt. eigenvalues -- 3.79370 3.80249 3.81736 3.83351 3.85964 Beta virt. eigenvalues -- 3.86529 3.88395 3.89917 3.90984 3.92173 Beta virt. eigenvalues -- 3.93810 3.94981 3.96506 3.97906 3.99491 Beta virt. eigenvalues -- 3.99756 4.01668 4.02932 4.04278 4.04699 Beta virt. eigenvalues -- 4.05560 4.08232 4.08839 4.10497 4.11790 Beta virt. eigenvalues -- 4.12350 4.13139 4.14793 4.16353 4.17447 Beta virt. eigenvalues -- 4.19160 4.19456 4.21380 4.22526 4.26286 Beta virt. eigenvalues -- 4.28230 4.29202 4.30282 4.30899 4.32117 Beta virt. eigenvalues -- 4.34619 4.35978 4.38798 4.40771 4.42412 Beta virt. eigenvalues -- 4.44259 4.44555 4.45000 4.49083 4.50581 Beta virt. eigenvalues -- 4.51068 4.52587 4.53108 4.54321 4.55607 Beta virt. eigenvalues -- 4.56420 4.57884 4.59280 4.60330 4.60732 Beta virt. eigenvalues -- 4.64514 4.64866 4.66213 4.68627 4.69653 Beta virt. eigenvalues -- 4.70043 4.71590 4.74102 4.75278 4.76882 Beta virt. eigenvalues -- 4.78536 4.79481 4.84148 4.85256 4.88084 Beta virt. eigenvalues -- 4.89862 4.91209 4.92141 4.93420 4.95200 Beta virt. eigenvalues -- 4.98120 4.99381 5.00260 5.01320 5.02959 Beta virt. eigenvalues -- 5.04155 5.06254 5.06511 5.08856 5.11929 Beta virt. eigenvalues -- 5.13487 5.14525 5.16590 5.17561 5.18834 Beta virt. eigenvalues -- 5.19166 5.20120 5.21880 5.23535 5.26317 Beta virt. eigenvalues -- 5.28076 5.28178 5.29193 5.30953 5.31619 Beta virt. eigenvalues -- 5.35156 5.36870 5.39189 5.42271 5.43540 Beta virt. eigenvalues -- 5.46603 5.49160 5.53447 5.54901 5.56786 Beta virt. eigenvalues -- 5.58585 5.59841 5.63755 5.68166 5.68684 Beta virt. eigenvalues -- 5.71963 5.79251 5.79593 5.83008 5.86167 Beta virt. eigenvalues -- 5.87233 5.89181 5.91182 5.93179 5.95871 Beta virt. eigenvalues -- 5.98242 6.02145 6.02313 6.04644 6.07634 Beta virt. eigenvalues -- 6.09985 6.15276 6.23184 6.24085 6.25791 Beta virt. eigenvalues -- 6.26900 6.29239 6.31302 6.37147 6.42865 Beta virt. eigenvalues -- 6.44277 6.45057 6.47999 6.50853 6.52319 Beta virt. eigenvalues -- 6.54690 6.55674 6.57943 6.60583 6.63541 Beta virt. eigenvalues -- 6.64964 6.67264 6.68054 6.71641 6.73158 Beta virt. eigenvalues -- 6.75880 6.79487 6.83819 6.85752 6.90009 Beta virt. eigenvalues -- 6.91632 6.93822 6.96324 6.99831 7.02240 Beta virt. eigenvalues -- 7.02733 7.05524 7.08411 7.10655 7.18425 Beta virt. eigenvalues -- 7.20541 7.22468 7.25606 7.27337 7.31442 Beta virt. eigenvalues -- 7.34904 7.41068 7.46919 7.50180 7.63107 Beta virt. eigenvalues -- 7.72890 7.80566 7.82930 7.98464 8.23311 Beta virt. eigenvalues -- 8.33672 8.37896 13.48524 14.90260 15.13342 Beta virt. eigenvalues -- 15.48523 17.45603 17.57891 17.64524 18.12442 Beta virt. eigenvalues -- 19.01249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.431389 0.298369 -0.053116 -0.049692 0.047470 -0.004441 2 C 0.298369 6.024347 0.393185 0.465171 -0.139936 -0.070624 3 H -0.053116 0.393185 0.415177 0.027843 -0.016616 0.002383 4 H -0.049692 0.465171 0.027843 0.438851 -0.059373 -0.035548 5 C 0.047470 -0.139936 -0.016616 -0.059373 5.848355 0.304411 6 H -0.004441 -0.070624 0.002383 -0.035548 0.304411 0.578880 7 C -0.018488 0.096960 -0.001468 0.017651 -0.117744 -0.044161 8 H 0.003077 0.014103 -0.000541 0.003317 -0.139467 -0.029946 9 H 0.034303 -0.037174 -0.043554 -0.016028 -0.062291 0.002126 10 C -0.017747 -0.026464 0.008186 0.000731 0.020366 0.006699 11 H -0.000322 -0.009591 0.004614 0.002524 -0.019818 -0.012307 12 C -0.004986 0.000619 0.004810 -0.001201 0.003942 0.010807 13 H -0.001063 -0.000640 0.000150 -0.000012 0.015986 0.002703 14 H -0.000612 0.000364 0.000249 0.000064 -0.000678 -0.000399 15 H -0.000408 -0.001252 0.000436 -0.000090 0.001029 0.000218 16 O -0.010237 0.010131 0.007560 0.028016 -0.162019 -0.085218 17 O -0.002305 -0.007028 -0.001996 -0.000536 -0.133079 0.036365 18 H -0.000006 -0.003702 -0.000696 -0.000496 0.006172 0.017498 19 O 0.008867 0.002194 -0.001979 -0.001713 -0.004183 -0.011885 20 O 0.001978 -0.003924 -0.000125 0.000258 -0.003876 0.000595 7 8 9 10 11 12 1 H -0.018488 0.003077 0.034303 -0.017747 -0.000322 -0.004986 2 C 0.096960 0.014103 -0.037174 -0.026464 -0.009591 0.000619 3 H -0.001468 -0.000541 -0.043554 0.008186 0.004614 0.004810 4 H 0.017651 0.003317 -0.016028 0.000731 0.002524 -0.001201 5 C -0.117744 -0.139467 -0.062291 0.020366 -0.019818 0.003942 6 H -0.044161 -0.029946 0.002126 0.006699 -0.012307 0.010807 7 C 5.926156 0.450786 0.206687 -0.112309 -0.014314 0.058219 8 H 0.450786 0.686625 -0.075209 -0.046978 0.042200 -0.065211 9 H 0.206687 -0.075209 0.801535 -0.094415 -0.056409 -0.005633 10 C -0.112309 -0.046978 -0.094415 5.954758 0.328180 -0.351685 11 H -0.014314 0.042200 -0.056409 0.328180 0.586577 -0.143082 12 C 0.058219 -0.065211 -0.005633 -0.351685 -0.143082 6.280186 13 H -0.015969 -0.034708 -0.002071 -0.041923 -0.010564 0.405250 14 H -0.004351 0.002151 -0.026456 0.042067 0.023085 0.364903 15 H -0.007143 -0.007474 0.004890 -0.064989 -0.041168 0.481722 16 O 0.049306 0.026463 0.034702 -0.003686 0.003696 -0.003862 17 O 0.076909 -0.048682 -0.023871 -0.012441 0.000224 0.005629 18 H 0.001033 0.005406 0.001163 0.001356 -0.000111 0.000069 19 O 0.023537 -0.005453 0.012585 -0.080929 -0.052488 0.066651 20 O -0.007294 0.000169 -0.002912 -0.145820 0.070680 0.023517 13 14 15 16 17 18 1 H -0.001063 -0.000612 -0.000408 -0.010237 -0.002305 -0.000006 2 C -0.000640 0.000364 -0.001252 0.010131 -0.007028 -0.003702 3 H 0.000150 0.000249 0.000436 0.007560 -0.001996 -0.000696 4 H -0.000012 0.000064 -0.000090 0.028016 -0.000536 -0.000496 5 C 0.015986 -0.000678 0.001029 -0.162019 -0.133079 0.006172 6 H 0.002703 -0.000399 0.000218 -0.085218 0.036365 0.017498 7 C -0.015969 -0.004351 -0.007143 0.049306 0.076909 0.001033 8 H -0.034708 0.002151 -0.007474 0.026463 -0.048682 0.005406 9 H -0.002071 -0.026456 0.004890 0.034702 -0.023871 0.001163 10 C -0.041923 0.042067 -0.064989 -0.003686 -0.012441 0.001356 11 H -0.010564 0.023085 -0.041168 0.003696 0.000224 -0.000111 12 C 0.405250 0.364903 0.481722 -0.003862 0.005629 0.000069 13 H 0.411233 0.001452 -0.010081 -0.001308 0.000967 -0.000203 14 H 0.001452 0.381966 -0.020231 -0.000259 0.000685 0.000016 15 H -0.010081 -0.020231 0.401148 -0.000387 0.000267 0.000060 16 O -0.001308 -0.000259 -0.000387 8.756247 -0.152180 -0.000017 17 O 0.000967 0.000685 0.000267 -0.152180 8.376347 0.191465 18 H -0.000203 0.000016 0.000060 -0.000017 0.191465 0.626601 19 O 0.020149 -0.004768 0.006741 0.006035 -0.004131 -0.000586 20 O 0.008650 -0.002412 -0.005149 -0.000224 0.000142 -0.000042 19 20 1 H 0.008867 0.001978 2 C 0.002194 -0.003924 3 H -0.001979 -0.000125 4 H -0.001713 0.000258 5 C -0.004183 -0.003876 6 H -0.011885 0.000595 7 C 0.023537 -0.007294 8 H -0.005453 0.000169 9 H 0.012585 -0.002912 10 C -0.080929 -0.145820 11 H -0.052488 0.070680 12 C 0.066651 0.023517 13 H 0.020149 0.008650 14 H -0.004768 -0.002412 15 H 0.006741 -0.005149 16 O 0.006035 -0.000224 17 O -0.004131 0.000142 18 H -0.000586 -0.000042 19 O 8.543035 -0.303003 20 O -0.303003 8.776645 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002703 0.003639 -0.001585 -0.000223 -0.000305 -0.002057 2 C 0.003639 0.005782 -0.003261 -0.002015 -0.000988 -0.003727 3 H -0.001585 -0.003261 0.002112 0.000732 0.000094 0.001037 4 H -0.000223 -0.002015 0.000732 -0.000486 0.001160 0.000766 5 C -0.000305 -0.000988 0.000094 0.001160 0.002518 0.000903 6 H -0.002057 -0.003727 0.001037 0.000766 0.000903 0.011926 7 C 0.000900 0.003424 0.000113 0.000339 -0.010121 -0.008746 8 H 0.000077 -0.003233 0.000207 -0.000393 0.009101 0.003350 9 H 0.000430 0.006266 -0.001780 0.000375 -0.006300 -0.003452 10 C -0.003064 -0.006199 0.001962 0.000353 0.003222 0.004708 11 H -0.002322 -0.004971 0.000560 -0.000375 0.005877 0.003847 12 C 0.000489 0.002855 0.000166 0.000283 -0.003837 -0.002233 13 H -0.000011 0.000244 -0.000002 0.000029 -0.001463 -0.000146 14 H 0.000072 -0.000273 -0.000056 -0.000022 0.000254 -0.000023 15 H -0.000050 0.000410 0.000063 0.000037 -0.000321 -0.000035 16 O 0.000298 0.000667 -0.000211 -0.000146 0.000417 -0.001946 17 O -0.000051 -0.000126 0.000007 0.000010 -0.000237 0.000017 18 H 0.000007 0.000097 -0.000009 0.000012 -0.000141 -0.000055 19 O 0.001939 0.003790 -0.000401 -0.000469 0.000112 -0.006619 20 O -0.001036 -0.002691 0.000099 0.000031 -0.000314 0.002916 7 8 9 10 11 12 1 H 0.000900 0.000077 0.000430 -0.003064 -0.002322 0.000489 2 C 0.003424 -0.003233 0.006266 -0.006199 -0.004971 0.002855 3 H 0.000113 0.000207 -0.001780 0.001962 0.000560 0.000166 4 H 0.000339 -0.000393 0.000375 0.000353 -0.000375 0.000283 5 C -0.010121 0.009101 -0.006300 0.003222 0.005877 -0.003837 6 H -0.008746 0.003350 -0.003452 0.004708 0.003847 -0.002233 7 C 0.031410 -0.002222 0.000040 -0.014964 -0.002243 -0.004996 8 H -0.002222 -0.021353 0.010149 -0.007621 -0.007769 0.018060 9 H 0.000040 0.010149 -0.003812 0.004629 0.006273 -0.015047 10 C -0.014964 -0.007621 0.004629 -0.075448 -0.006584 0.052494 11 H -0.002243 -0.007769 0.006273 -0.006584 -0.012291 0.023805 12 C -0.004996 0.018060 -0.015047 0.052494 0.023805 -0.025204 13 H 0.003594 0.002191 -0.001102 0.007941 0.003538 -0.013975 14 H 0.000125 -0.001260 0.001338 -0.011351 -0.002331 0.010079 15 H -0.001976 0.001912 -0.001688 0.017001 0.005290 -0.010649 16 O 0.001015 -0.000881 0.000890 -0.001025 -0.000382 0.000323 17 O 0.000470 -0.000510 0.000244 -0.000074 -0.000108 0.000120 18 H -0.000091 0.000134 -0.000042 0.000050 0.000032 -0.000045 19 O 0.012342 -0.001223 0.003102 0.033329 -0.010523 -0.037427 20 O 0.000561 0.000239 -0.000397 -0.004589 0.004395 0.005775 13 14 15 16 17 18 1 H -0.000011 0.000072 -0.000050 0.000298 -0.000051 0.000007 2 C 0.000244 -0.000273 0.000410 0.000667 -0.000126 0.000097 3 H -0.000002 -0.000056 0.000063 -0.000211 0.000007 -0.000009 4 H 0.000029 -0.000022 0.000037 -0.000146 0.000010 0.000012 5 C -0.001463 0.000254 -0.000321 0.000417 -0.000237 -0.000141 6 H -0.000146 -0.000023 -0.000035 -0.001946 0.000017 -0.000055 7 C 0.003594 0.000125 -0.001976 0.001015 0.000470 -0.000091 8 H 0.002191 -0.001260 0.001912 -0.000881 -0.000510 0.000134 9 H -0.001102 0.001338 -0.001688 0.000890 0.000244 -0.000042 10 C 0.007941 -0.011351 0.017001 -0.001025 -0.000074 0.000050 11 H 0.003538 -0.002331 0.005290 -0.000382 -0.000108 0.000032 12 C -0.013975 0.010079 -0.010649 0.000323 0.000120 -0.000045 13 H 0.001160 0.002549 -0.003570 -0.000019 0.000019 -0.000009 14 H 0.002549 -0.001431 0.002256 0.000015 -0.000008 0.000001 15 H -0.003570 0.002256 -0.006546 0.000006 0.000013 -0.000004 16 O -0.000019 0.000015 0.000006 0.000689 0.000093 0.000014 17 O 0.000019 -0.000008 0.000013 0.000093 0.000256 -0.000060 18 H -0.000009 0.000001 -0.000004 0.000014 -0.000060 0.000013 19 O 0.003031 0.001937 -0.010791 0.000440 -0.000090 0.000022 20 O -0.003339 -0.000063 0.004382 -0.000157 0.000002 0.000003 19 20 1 H 0.001939 -0.001036 2 C 0.003790 -0.002691 3 H -0.000401 0.000099 4 H -0.000469 0.000031 5 C 0.000112 -0.000314 6 H -0.006619 0.002916 7 C 0.012342 0.000561 8 H -0.001223 0.000239 9 H 0.003102 -0.000397 10 C 0.033329 -0.004589 11 H -0.010523 0.004395 12 C -0.037427 0.005775 13 H 0.003031 -0.003339 14 H 0.001937 -0.000063 15 H -0.010791 0.004382 16 O 0.000440 -0.000157 17 O -0.000090 0.000002 18 H 0.000022 0.000003 19 O 0.456633 -0.160977 20 O -0.160977 0.861765 Mulliken charges and spin densities: 1 2 1 H 0.337970 -0.000151 2 C -1.005108 -0.000310 3 H 0.255497 -0.000153 4 H 0.180264 -0.000003 5 C 0.611347 -0.000368 6 H 0.331844 0.000430 7 C -0.564006 0.008972 8 H 0.219374 -0.001045 9 H 0.348033 0.000116 10 C 0.637044 -0.005231 11 H 0.298395 0.003717 12 C -1.130665 0.001036 13 H 0.252002 0.000660 14 H 0.243167 0.001809 15 H 0.261863 -0.004261 16 O -0.502760 0.000101 17 O -0.302750 -0.000013 18 H 0.155018 -0.000069 19 O -0.218675 0.288158 20 O -0.407852 0.706608 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.231377 -0.000618 5 C 0.943191 0.000062 7 C 0.003401 0.008044 10 C 0.935439 -0.001515 12 C -0.373633 -0.000757 16 O -0.502760 0.000101 17 O -0.147732 -0.000083 19 O -0.218675 0.288158 20 O -0.407852 0.706608 Electronic spatial extent (au): = 1546.3476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7312 Y= 0.1871 Z= 1.1684 Tot= 1.3910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8395 YY= -54.7256 ZZ= -52.7299 XY= -5.4254 XZ= 9.7511 YZ= 1.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0745 YY= 1.0395 ZZ= 3.0351 XY= -5.4254 XZ= 9.7511 YZ= 1.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3235 YYY= 1.5204 ZZZ= -9.8502 XYY= 0.5436 XXY= -4.9550 XXZ= -11.2317 XZZ= -16.6775 YZZ= -3.9943 YYZ= -2.4114 XYZ= -0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.2468 YYYY= -380.3836 ZZZZ= -266.6896 XXXY= -4.5016 XXXZ= 83.9699 YYYX= 7.4007 YYYZ= 1.0968 ZZZX= 23.0638 ZZZY= 4.0862 XXYY= -279.2090 XXZZ= -229.9943 YYZZ= -110.5967 XXYZ= 17.0640 YYXZ= 0.3245 ZZXY= 8.9373 N-N= 4.929999629762D+02 E-N=-2.152912914734D+03 KE= 4.950171720914D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07099 0.02533 0.02368 2 C(13) 0.00022 0.25037 0.08934 0.08352 3 H(1) -0.00001 -0.02587 -0.00923 -0.00863 4 H(1) 0.00001 0.03303 0.01179 0.01102 5 C(13) 0.00022 0.24728 0.08824 0.08248 6 H(1) 0.00019 0.86513 0.30870 0.28857 7 C(13) 0.00026 0.29210 0.10423 0.09743 8 H(1) -0.00013 -0.58503 -0.20875 -0.19514 9 H(1) -0.00038 -1.68576 -0.60152 -0.56231 10 C(13) -0.01025 -11.52757 -4.11332 -3.84518 11 H(1) 0.00265 11.83665 4.22361 3.94828 12 C(13) 0.00609 6.84387 2.44206 2.28287 13 H(1) -0.00018 -0.81437 -0.29059 -0.27165 14 H(1) -0.00005 -0.23699 -0.08456 -0.07905 15 H(1) -0.00028 -1.23985 -0.44241 -0.41357 16 O(17) -0.00004 0.02215 0.00790 0.00739 17 O(17) 0.00003 -0.01663 -0.00593 -0.00555 18 H(1) 0.00000 -0.00533 -0.00190 -0.00178 19 O(17) 0.04035 -24.46009 -8.72797 -8.15901 20 O(17) 0.03971 -24.06947 -8.58858 -8.02871 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001498 -0.000764 -0.000734 2 Atom 0.002317 -0.001493 -0.000823 3 Atom 0.000937 -0.001153 0.000216 4 Atom 0.001591 -0.000664 -0.000927 5 Atom 0.005232 -0.004104 -0.001128 6 Atom 0.009807 -0.004917 -0.004890 7 Atom 0.003695 -0.002657 -0.001038 8 Atom 0.002607 0.000337 -0.002944 9 Atom 0.000586 -0.001639 0.001052 10 Atom -0.003182 -0.009349 0.012530 11 Atom -0.005780 -0.010244 0.016024 12 Atom 0.004097 -0.004359 0.000262 13 Atom -0.005178 0.006602 -0.001424 14 Atom -0.002790 -0.001869 0.004660 15 Atom -0.003359 -0.001618 0.004976 16 Atom 0.001414 -0.000833 -0.000581 17 Atom 0.001854 -0.000772 -0.001082 18 Atom 0.001599 -0.000728 -0.000871 19 Atom -0.063299 0.842209 -0.778910 20 Atom -0.062518 1.548632 -1.486114 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003063 -0.003377 0.002438 2 Atom -0.001583 -0.002485 0.000946 3 Atom -0.000614 -0.001868 0.000542 4 Atom -0.001261 -0.001033 0.000468 5 Atom 0.000152 -0.003560 -0.000123 6 Atom -0.001190 0.000001 -0.000215 7 Atom 0.005628 -0.006316 -0.003193 8 Atom 0.005339 -0.003118 -0.002505 9 Atom 0.001479 -0.003283 -0.001576 10 Atom 0.002991 -0.007042 -0.008364 11 Atom -0.000089 -0.008742 0.003018 12 Atom -0.011554 0.011793 -0.014302 13 Atom -0.000629 0.000258 -0.005558 14 Atom -0.000088 -0.000647 -0.003793 15 Atom -0.002618 0.005257 -0.009609 16 Atom 0.001064 -0.001728 -0.001469 17 Atom 0.001052 -0.000151 -0.000036 18 Atom 0.000636 0.000257 0.000074 19 Atom -1.162383 -0.036944 0.022245 20 Atom -2.120986 -0.006340 0.026936 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.741 -0.621 -0.581 0.3271 -0.4233 0.8449 1 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.6351 0.7605 0.1351 Bcc 0.0062 3.282 1.171 1.095 0.6997 -0.4924 -0.5176 Baa -0.0022 -0.298 -0.106 -0.099 0.3342 -0.3895 0.8582 2 C(13) Bbb -0.0021 -0.276 -0.098 -0.092 0.4414 0.8693 0.2227 Bcc 0.0043 0.574 0.205 0.191 0.8328 -0.3044 -0.4624 Baa -0.0014 -0.722 -0.258 -0.241 -0.3192 0.7119 -0.6255 3 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 0.5753 0.6701 0.4690 Bcc 0.0027 1.416 0.505 0.472 0.7530 -0.2102 -0.6235 Baa -0.0013 -0.693 -0.247 -0.231 0.2564 -0.1887 0.9480 4 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 0.4271 0.9019 0.0640 Bcc 0.0025 1.348 0.481 0.450 0.8671 -0.3884 -0.3118 Baa -0.0041 -0.551 -0.197 -0.184 -0.0010 0.9992 0.0400 5 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.4089 -0.0360 0.9118 Bcc 0.0068 0.916 0.327 0.306 0.9126 0.0173 -0.4086 Baa -0.0052 -2.760 -0.985 -0.921 0.0632 0.7959 0.6022 6 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 -0.0492 -0.6002 0.7984 Bcc 0.0099 5.283 1.885 1.762 0.9968 -0.0800 0.0012 Baa -0.0061 -0.817 -0.292 -0.273 -0.6195 0.7159 -0.3220 7 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 0.2236 0.5541 0.8018 Bcc 0.0111 1.489 0.531 0.497 0.7524 0.4248 -0.5034 Baa -0.0044 -2.327 -0.830 -0.776 0.2839 0.1796 0.9419 8 H(1) Bbb -0.0040 -2.127 -0.759 -0.709 -0.6184 0.7850 0.0367 Bcc 0.0083 4.454 1.589 1.486 0.7328 0.5929 -0.3339 Baa -0.0025 -1.319 -0.471 -0.440 0.7450 -0.0674 0.6637 9 H(1) Bbb -0.0024 -1.259 -0.449 -0.420 -0.1634 0.9461 0.2796 Bcc 0.0048 2.578 0.920 0.860 -0.6468 -0.3167 0.6938 Baa -0.0122 -1.641 -0.585 -0.547 -0.0826 0.9510 0.2978 10 C(13) Bbb -0.0059 -0.788 -0.281 -0.263 0.9376 -0.0271 0.3465 Bcc 0.0181 2.429 0.867 0.810 -0.3376 -0.3079 0.8895 Baa -0.0109 -5.829 -2.080 -1.944 -0.3513 0.9110 -0.2160 11 H(1) Bbb -0.0085 -4.509 -1.609 -1.504 0.8773 0.4008 0.2639 Bcc 0.0194 10.338 3.689 3.448 -0.3270 0.0968 0.9401 Baa -0.0167 -2.235 -0.797 -0.745 0.1002 0.7931 0.6008 12 C(13) Bbb -0.0086 -1.156 -0.413 -0.386 0.7825 0.3101 -0.5399 Bcc 0.0253 3.391 1.210 1.131 0.6145 -0.5242 0.5896 Baa -0.0052 -2.781 -0.992 -0.928 0.9971 0.0685 0.0327 13 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 -0.0602 0.4518 0.8901 Bcc 0.0095 5.056 1.804 1.686 -0.0462 0.8895 -0.4547 Baa -0.0037 -1.997 -0.712 -0.666 0.3549 0.8415 0.4072 14 H(1) Bbb -0.0027 -1.436 -0.512 -0.479 0.9330 -0.3466 -0.0968 Bcc 0.0064 3.432 1.225 1.145 -0.0597 -0.4143 0.9082 Baa -0.0087 -4.647 -1.658 -1.550 -0.2411 0.7483 0.6180 15 H(1) Bbb -0.0051 -2.717 -0.970 -0.906 0.9160 0.3859 -0.1100 Bcc 0.0138 7.365 2.628 2.457 0.3208 -0.5395 0.7785 Baa -0.0022 0.162 0.058 0.054 0.1612 0.6506 0.7421 16 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.6263 0.6485 -0.4326 Bcc 0.0031 -0.226 -0.081 -0.075 0.7627 0.3951 -0.5121 Baa -0.0011 0.083 0.030 0.028 -0.3306 0.9040 -0.2709 17 O(17) Bbb -0.0011 0.079 0.028 0.026 -0.0473 0.2708 0.9615 Bcc 0.0022 -0.161 -0.058 -0.054 0.9426 0.3307 -0.0467 Baa -0.0009 -0.482 -0.172 -0.161 0.0489 -0.5336 0.8443 18 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 -0.2616 0.8090 0.5264 Bcc 0.0018 0.954 0.341 0.318 0.9639 0.2467 0.1001 Baa -0.8619 62.366 22.254 20.803 0.8085 0.5487 0.2128 19 O(17) Bbb -0.7756 56.125 20.027 18.721 -0.1668 -0.1332 0.9770 Bcc 1.6375 -118.491 -42.281 -39.524 -0.5644 0.8253 0.0162 Baa -1.5282 110.578 39.457 36.885 0.7996 0.5532 -0.2337 20 O(17) Bbb -1.4838 107.370 38.312 35.815 0.1956 0.1281 0.9723 Bcc 3.0120 -217.948 -77.769 -72.700 -0.5678 0.8231 0.0057 --------------------------------------------------------------------------------- 1\1\GINC-NODE130\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.304373 8671,-2.2997272853,-0.653904304\C,-1.2421561274,-1.7557149375,-0.75459 74378\H,-1.4299590842,-1.5764021941,-1.8136439894\H,-2.039562547,-2.38 35448503,-0.3613219749\C,-1.1763799408,-0.4468726853,0.0088398173\H,-0 .9658148495,-0.6422901005,1.0642184279\C,-0.1563279736,0.5420421518,-0 .5478687915\H,-0.2650750836,1.4919552679,-0.0236922966\H,-0.3869825617 ,0.7253588608,-1.5995696558\C,1.2884650972,0.0924306757,-0.4563693184\ H,1.4394981772,-0.8865600109,-0.9112659813\C,2.2665491639,1.0947371822 ,-1.0303766175\H,2.1394221968,2.0688209614,-0.5580807105\H,2.094160495 2,1.203635586,-2.1007400669\H,3.2888453721,0.7546631367,-0.8766439882\ O,-2.4921757755,0.0935864932,-0.0953597863\O,-2.5827583874,1.234861935 7,0.7513853152\H,-3.1009101276,0.8868582528,1.4839570023\O,1.569042465 ,-0.0899720949,0.9667925605\O,2.6314823579,-0.8115313453,1.1667017958\ \Version=EM64L-G09RevD.01\State=2-A\HF=-497.865844\S2=0.754632\S2-1=0. \S2A=0.750014\RMSD=2.925e-09\RMSF=5.912e-06\Dipole=-0.287452,-0.088296 1,-0.4572458\Quadrupole=-2.9660334,0.7986827,2.1673507,3.7936368,-7.39 05086,1.0105744\PG=C01 [X(C5H11O4)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 2 days 11 hours 55 minutes 26.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:30:44 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-r061.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.3043738671,-2.2997272853,-0.653904304 C,0,-1.2421561274,-1.7557149375,-0.7545974378 H,0,-1.4299590842,-1.5764021941,-1.8136439894 H,0,-2.039562547,-2.3835448503,-0.3613219749 C,0,-1.1763799408,-0.4468726853,0.0088398173 H,0,-0.9658148495,-0.6422901005,1.0642184279 C,0,-0.1563279736,0.5420421518,-0.5478687915 H,0,-0.2650750836,1.4919552679,-0.0236922966 H,0,-0.3869825617,0.7253588608,-1.5995696558 C,0,1.2884650972,0.0924306757,-0.4563693184 H,0,1.4394981772,-0.8865600109,-0.9112659813 C,0,2.2665491639,1.0947371822,-1.0303766175 H,0,2.1394221968,2.0688209614,-0.5580807105 H,0,2.0941604952,1.203635586,-2.1007400669 H,0,3.2888453721,0.7546631367,-0.8766439882 O,0,-2.4921757755,0.0935864932,-0.0953597863 O,0,-2.5827583874,1.2348619357,0.7513853152 H,0,-3.1009101276,0.8868582528,1.4839570023 O,0,1.569042465,-0.0899720949,0.9667925605 O,0,2.6314823579,-0.8115313453,1.1667017958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0938 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5259 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4263 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0922 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5159 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5135 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.462 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.09 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0883 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.424 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2998 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6824 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.0217 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3205 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6389 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7596 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3454 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.8686 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.8678 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.4908 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.8237 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.4086 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.1497 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8165 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.5973 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 115.0173 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.195 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9309 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.01 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.9164 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.3664 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 106.1812 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3016 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.5214 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.1343 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6167 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6636 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2753 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.535 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.1237 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.5791 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.5991 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.3654 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0773 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.3843 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.272 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -174.5015 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.76 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.1037 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 65.1228 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.9024 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.4413 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -55.2148 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 172.8959 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 56.5251 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -64.6075 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -63.4235 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -179.7943 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 59.0731 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 55.9069 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -60.4639 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 178.4035 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 171.8757 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 54.7477 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.4405 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 53.9254 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 179.4622 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -60.7253 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 176.3606 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -58.1027 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) 61.7098 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -67.5268 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 58.01 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 177.8225 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 55.2517 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.4246 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 176.0572 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -178.3524 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 61.9713 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -57.5469 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -62.862 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 177.4617 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 57.9435 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 162.3903 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 43.4467 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -75.0762 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -105.0452 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.304374 -2.299727 -0.653904 2 6 0 -1.242156 -1.755715 -0.754597 3 1 0 -1.429959 -1.576402 -1.813644 4 1 0 -2.039563 -2.383545 -0.361322 5 6 0 -1.176380 -0.446873 0.008840 6 1 0 -0.965815 -0.642290 1.064218 7 6 0 -0.156328 0.542042 -0.547869 8 1 0 -0.265075 1.491955 -0.023692 9 1 0 -0.386983 0.725359 -1.599570 10 6 0 1.288465 0.092431 -0.456369 11 1 0 1.439498 -0.886560 -0.911266 12 6 0 2.266549 1.094737 -1.030377 13 1 0 2.139422 2.068821 -0.558081 14 1 0 2.094160 1.203636 -2.100740 15 1 0 3.288845 0.754663 -0.876644 16 8 0 -2.492176 0.093586 -0.095360 17 8 0 -2.582758 1.234862 0.751385 18 1 0 -3.100910 0.886858 1.483957 19 8 0 1.569042 -0.089972 0.966793 20 8 0 2.631482 -0.811531 1.166702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088818 0.000000 3 H 1.770632 1.090414 0.000000 4 H 1.761678 1.088436 1.769840 0.000000 5 C 2.152370 1.516651 2.159071 2.152395 0.000000 6 H 2.477206 2.150388 3.061060 2.493405 1.093778 7 C 2.847598 2.549794 2.777072 3.484312 1.525904 8 H 3.843900 3.469333 3.738409 4.275781 2.142566 9 H 3.170529 2.756996 2.536086 3.732233 2.141088 10 C 2.880725 3.147797 3.466558 4.149127 2.565683 11 H 2.259285 2.823339 3.086090 3.827175 2.807621 12 C 4.274783 4.529033 4.627382 5.575722 3.912837 13 H 5.006549 5.108891 5.254005 6.109516 4.200554 14 H 4.485516 4.658419 4.497828 5.742918 4.227403 15 H 4.721243 5.181396 5.345928 6.205307 4.708079 16 O 3.290350 2.327458 2.621005 2.532148 1.426279 17 O 4.433869 3.606764 3.976371 3.824402 2.314629 18 H 4.748199 3.930558 4.442286 3.902185 2.767422 19 O 3.319543 3.693335 4.351358 4.477320 2.929573 20 O 3.761461 4.425827 5.095370 5.159917 3.996678 6 7 8 9 10 6 H 0.000000 7 C 2.157947 0.000000 8 H 2.495915 1.090377 0.000000 9 H 3.049800 1.092191 1.756679 0.000000 10 C 2.816697 1.515899 2.135267 2.124766 0.000000 11 H 3.122137 2.172469 3.057890 2.531418 1.090030 12 C 4.225254 2.531525 2.753238 2.738914 1.513523 13 H 4.429952 2.757105 2.529813 3.045047 2.154203 14 H 4.773662 2.813150 3.156461 2.576042 2.141933 15 H 4.880631 3.467351 3.728468 3.746357 2.148652 16 O 2.053269 2.421170 2.630694 2.663385 3.797838 17 O 2.497213 2.838243 2.457336 3.256995 4.213098 18 H 2.659531 3.594131 3.268197 4.110915 4.864421 19 O 2.596160 2.381290 2.616781 3.328215 1.461980 20 O 3.602734 3.541723 3.887561 4.373262 2.292423 11 12 13 14 15 11 H 0.000000 12 C 2.150288 0.000000 13 H 3.057599 1.089983 0.000000 14 H 2.492458 1.089612 1.769291 0.000000 15 H 2.472832 1.088289 1.774730 1.768406 0.000000 16 O 4.133334 4.951972 5.056418 5.127206 5.870914 17 O 4.841837 5.168181 4.970833 5.478062 6.112021 18 H 5.431152 5.930827 5.747002 6.319744 6.813141 19 O 2.044123 2.424611 2.703879 3.370301 2.658832 20 O 2.396749 2.931585 3.393144 3.876311 2.657133 16 17 18 19 20 16 O 0.000000 17 O 1.423971 0.000000 18 H 1.869246 0.962418 0.000000 19 O 4.201828 4.363374 4.798970 0.000000 20 O 5.353869 5.616807 5.987111 1.299765 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.284161 2.275949 0.724625 2 6 0 -1.225007 1.733812 0.804750 3 1 0 -1.415390 1.518165 1.856536 4 1 0 -2.018424 2.379480 0.432870 5 6 0 -1.165100 0.452460 -0.004436 6 1 0 -0.951873 0.683948 -1.051956 7 6 0 -0.151231 -0.561052 0.518295 8 1 0 -0.264281 -1.491221 -0.039312 9 1 0 -0.384476 -0.780207 1.562540 10 6 0 1.296096 -0.116331 0.444696 11 1 0 1.451694 0.845119 0.934152 12 6 0 2.267899 -1.143610 0.984184 13 1 0 2.136260 -2.099671 0.477545 14 1 0 2.093291 -1.289371 2.049792 15 1 0 3.292243 -0.803863 0.843950 16 8 0 -2.483940 -0.084199 0.078813 17 8 0 -2.579361 -1.194295 -0.807908 18 1 0 -3.094513 -0.817785 -1.528399 19 8 0 1.579826 0.114782 -0.970743 20 8 0 2.646434 0.837186 -1.143572 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4781193 0.8417401 0.8020533 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 493.0117135612 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 = 492.9999629762 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.16D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r061.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) = -497.865844016 A.U. after 1 cycles NFock= 1 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 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 0.73870041D+02 **** Warning!!: The largest beta MO coefficient is 0.71005063D+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= 6.05D+01 1.14D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.89D+00 3.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.42D-01 1.38D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.62D-02 1.16D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.29D-04 1.12D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.10D-06 1.15D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-08 1.13D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.19D-10 1.08D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.11D-12 8.24D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 4.16D-14 1.02D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 6.47D-15 4.58D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.82D-15 5.50D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-15 2.68D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 5.67D-15 4.87D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.45D-15 4.08D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 3.92D-15 3.80D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D-14 7.65D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 5.72D-15 4.90D-09. 2 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.86D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 493 with 63 vectors. Isotropic polarizability for W= 0.000000 83.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37335 -19.32254 -19.31742 -19.31469 -10.36098 Alpha occ. eigenvalues -- -10.35073 -10.29698 -10.29154 -10.28900 -1.30884 Alpha occ. eigenvalues -- -1.24163 -1.02784 -0.99521 -0.88728 -0.85543 Alpha occ. eigenvalues -- -0.80558 -0.72233 -0.69100 -0.63401 -0.62886 Alpha occ. eigenvalues -- -0.60787 -0.59033 -0.56660 -0.56121 -0.52994 Alpha occ. eigenvalues -- -0.51097 -0.49886 -0.49063 -0.48719 -0.47913 Alpha occ. eigenvalues -- -0.45389 -0.44323 -0.43083 -0.39150 -0.37069 Alpha occ. eigenvalues -- -0.36818 -0.35753 Alpha virt. eigenvalues -- 0.02992 0.03241 0.03606 0.04467 0.05117 Alpha virt. eigenvalues -- 0.05662 0.05782 0.06581 0.06961 0.07803 Alpha virt. eigenvalues -- 0.08223 0.09921 0.10311 0.10900 0.11081 Alpha virt. eigenvalues -- 0.11766 0.12308 0.12484 0.12825 0.13293 Alpha virt. eigenvalues -- 0.13536 0.13707 0.14162 0.14941 0.15222 Alpha virt. eigenvalues -- 0.15669 0.15937 0.16525 0.16703 0.17192 Alpha virt. eigenvalues -- 0.18238 0.19137 0.19510 0.20002 0.20241 Alpha virt. eigenvalues -- 0.21311 0.21397 0.22010 0.22570 0.22963 Alpha virt. eigenvalues -- 0.23662 0.24209 0.24461 0.25569 0.25802 Alpha virt. eigenvalues -- 0.25991 0.26342 0.26925 0.27677 0.27876 Alpha virt. eigenvalues -- 0.28114 0.28726 0.29234 0.29674 0.30325 Alpha virt. eigenvalues -- 0.30895 0.31329 0.31604 0.32584 0.33005 Alpha virt. eigenvalues -- 0.33752 0.33996 0.34361 0.35236 0.35797 Alpha virt. eigenvalues -- 0.36188 0.36506 0.37239 0.37732 0.37835 Alpha virt. eigenvalues -- 0.38493 0.39007 0.39693 0.39731 0.40369 Alpha virt. eigenvalues -- 0.40585 0.41128 0.41504 0.42189 0.42435 Alpha virt. eigenvalues -- 0.42687 0.43358 0.43686 0.44021 0.44306 Alpha virt. eigenvalues -- 0.44793 0.45239 0.45484 0.46460 0.46591 Alpha virt. eigenvalues -- 0.46863 0.47438 0.48787 0.49218 0.49585 Alpha virt. eigenvalues -- 0.50207 0.50448 0.51474 0.52284 0.52484 Alpha virt. eigenvalues -- 0.53145 0.53889 0.54252 0.54807 0.55772 Alpha virt. eigenvalues -- 0.56291 0.57141 0.58215 0.58422 0.58816 Alpha virt. eigenvalues -- 0.59320 0.60030 0.60388 0.61411 0.61528 Alpha virt. eigenvalues -- 0.62682 0.63225 0.63829 0.64281 0.65423 Alpha virt. eigenvalues -- 0.66206 0.66556 0.67306 0.68504 0.69206 Alpha virt. eigenvalues -- 0.69565 0.70456 0.71435 0.72955 0.73581 Alpha virt. eigenvalues -- 0.74123 0.74751 0.75312 0.75656 0.76246 Alpha virt. eigenvalues -- 0.76692 0.78079 0.78446 0.78949 0.79961 Alpha virt. eigenvalues -- 0.80676 0.81773 0.82099 0.82198 0.83237 Alpha virt. eigenvalues -- 0.83500 0.84553 0.84725 0.85342 0.86031 Alpha virt. eigenvalues -- 0.86324 0.86777 0.87243 0.88165 0.88776 Alpha virt. eigenvalues -- 0.89193 0.90005 0.90539 0.90846 0.91740 Alpha virt. eigenvalues -- 0.92051 0.92656 0.92848 0.93991 0.94780 Alpha virt. eigenvalues -- 0.95351 0.96524 0.96930 0.97316 0.98273 Alpha virt. eigenvalues -- 0.98778 0.99324 0.99555 1.00642 1.00978 Alpha virt. eigenvalues -- 1.01785 1.01939 1.02689 1.03552 1.04190 Alpha virt. eigenvalues -- 1.04854 1.05424 1.05961 1.06959 1.07157 Alpha virt. eigenvalues -- 1.07606 1.07974 1.08649 1.09627 1.10248 Alpha virt. eigenvalues -- 1.11348 1.12914 1.13039 1.13682 1.14090 Alpha virt. eigenvalues -- 1.14564 1.15162 1.16378 1.16458 1.17536 Alpha virt. eigenvalues -- 1.18050 1.19287 1.19692 1.20300 1.20895 Alpha virt. eigenvalues -- 1.22705 1.23177 1.23700 1.25031 1.25600 Alpha virt. eigenvalues -- 1.27116 1.27933 1.28951 1.29785 1.30273 Alpha virt. eigenvalues -- 1.30539 1.30650 1.32334 1.33010 1.33926 Alpha virt. eigenvalues -- 1.34813 1.35463 1.36850 1.37020 1.37722 Alpha virt. eigenvalues -- 1.38435 1.39219 1.40139 1.41644 1.42133 Alpha virt. eigenvalues -- 1.43325 1.43856 1.44746 1.45542 1.46173 Alpha virt. eigenvalues -- 1.47119 1.47960 1.48838 1.49448 1.50243 Alpha virt. eigenvalues -- 1.50566 1.51938 1.52936 1.53409 1.54019 Alpha virt. eigenvalues -- 1.54579 1.55737 1.56330 1.57131 1.57365 Alpha virt. eigenvalues -- 1.58253 1.58955 1.59290 1.60147 1.60421 Alpha virt. eigenvalues -- 1.61321 1.61809 1.62631 1.63062 1.63265 Alpha virt. eigenvalues -- 1.65346 1.66370 1.66663 1.67067 1.68004 Alpha virt. eigenvalues -- 1.68630 1.69022 1.69777 1.71242 1.71562 Alpha virt. eigenvalues -- 1.73101 1.74403 1.75041 1.75637 1.76610 Alpha virt. eigenvalues -- 1.77347 1.78017 1.78309 1.80257 1.80633 Alpha virt. eigenvalues -- 1.81095 1.82448 1.82919 1.83605 1.84694 Alpha virt. eigenvalues -- 1.85582 1.86938 1.87408 1.88313 1.89348 Alpha virt. eigenvalues -- 1.89517 1.90951 1.92156 1.93957 1.95158 Alpha virt. eigenvalues -- 1.95535 1.97306 1.97768 1.98151 2.00449 Alpha virt. eigenvalues -- 2.02252 2.02869 2.03048 2.04082 2.05046 Alpha virt. eigenvalues -- 2.06580 2.07331 2.08303 2.09152 2.10133 Alpha virt. eigenvalues -- 2.10286 2.11817 2.12854 2.14493 2.14967 Alpha virt. eigenvalues -- 2.15071 2.16408 2.16780 2.17719 2.17960 Alpha virt. eigenvalues -- 2.19589 2.19904 2.21470 2.22658 2.23961 Alpha virt. eigenvalues -- 2.24749 2.26692 2.27627 2.29402 2.29956 Alpha virt. eigenvalues -- 2.31791 2.33206 2.34262 2.35434 2.36138 Alpha virt. eigenvalues -- 2.37237 2.38127 2.39585 2.40329 2.41389 Alpha virt. eigenvalues -- 2.42292 2.43409 2.43813 2.45214 2.48413 Alpha virt. eigenvalues -- 2.49810 2.50878 2.52317 2.52861 2.53924 Alpha virt. eigenvalues -- 2.55783 2.58575 2.59817 2.60494 2.62949 Alpha virt. eigenvalues -- 2.64279 2.68736 2.69250 2.70829 2.72086 Alpha virt. eigenvalues -- 2.73084 2.74689 2.76427 2.77555 2.79876 Alpha virt. eigenvalues -- 2.80662 2.81639 2.83568 2.87270 2.88473 Alpha virt. eigenvalues -- 2.90063 2.91631 2.93236 2.95652 2.98509 Alpha virt. eigenvalues -- 3.01601 3.02022 3.05724 3.05998 3.06607 Alpha virt. eigenvalues -- 3.10555 3.14004 3.17224 3.19154 3.19784 Alpha virt. eigenvalues -- 3.20927 3.22194 3.22923 3.26636 3.27622 Alpha virt. eigenvalues -- 3.28604 3.29970 3.30739 3.32236 3.33716 Alpha virt. eigenvalues -- 3.35156 3.38122 3.39337 3.39897 3.41617 Alpha virt. eigenvalues -- 3.43393 3.45614 3.46180 3.46777 3.47944 Alpha virt. eigenvalues -- 3.49654 3.50529 3.51240 3.52556 3.54787 Alpha virt. eigenvalues -- 3.55630 3.56039 3.58285 3.58801 3.60919 Alpha virt. eigenvalues -- 3.62061 3.64490 3.65008 3.66291 3.67546 Alpha virt. eigenvalues -- 3.67715 3.68294 3.69893 3.71652 3.73261 Alpha virt. eigenvalues -- 3.74314 3.75703 3.76055 3.77180 3.79222 Alpha virt. eigenvalues -- 3.80232 3.81721 3.83334 3.85920 3.86446 Alpha virt. eigenvalues -- 3.88294 3.89888 3.90947 3.92099 3.93754 Alpha virt. eigenvalues -- 3.94951 3.96453 3.97856 3.99451 3.99694 Alpha virt. eigenvalues -- 4.01491 4.02844 4.04191 4.04603 4.05526 Alpha virt. eigenvalues -- 4.08055 4.08796 4.10415 4.11744 4.12248 Alpha virt. eigenvalues -- 4.13118 4.14713 4.16290 4.17303 4.19126 Alpha virt. eigenvalues -- 4.19340 4.21284 4.22452 4.26171 4.27761 Alpha virt. eigenvalues -- 4.28768 4.30144 4.30841 4.31960 4.34240 Alpha virt. eigenvalues -- 4.35769 4.38566 4.39904 4.42063 4.44015 Alpha virt. eigenvalues -- 4.44466 4.44674 4.48894 4.50369 4.50875 Alpha virt. eigenvalues -- 4.52307 4.52619 4.54002 4.55409 4.55800 Alpha virt. eigenvalues -- 4.57433 4.59088 4.60294 4.60603 4.64265 Alpha virt. eigenvalues -- 4.64641 4.66099 4.68590 4.69415 4.69782 Alpha virt. eigenvalues -- 4.71310 4.73409 4.75225 4.76570 4.78508 Alpha virt. eigenvalues -- 4.79372 4.84066 4.85035 4.87781 4.89795 Alpha virt. eigenvalues -- 4.90796 4.92055 4.93260 4.95116 4.98059 Alpha virt. eigenvalues -- 4.99279 4.99937 5.01132 5.02879 5.04107 Alpha virt. eigenvalues -- 5.06171 5.06489 5.08820 5.11867 5.13438 Alpha virt. eigenvalues -- 5.14491 5.16503 5.17489 5.18808 5.19100 Alpha virt. eigenvalues -- 5.20052 5.21816 5.23506 5.26270 5.28024 Alpha virt. eigenvalues -- 5.28093 5.29141 5.30891 5.31551 5.35077 Alpha virt. eigenvalues -- 5.36759 5.39174 5.42214 5.43495 5.46576 Alpha virt. eigenvalues -- 5.49120 5.53418 5.54833 5.56700 5.58528 Alpha virt. eigenvalues -- 5.59767 5.63683 5.68085 5.68570 5.71801 Alpha virt. eigenvalues -- 5.78839 5.79238 5.82848 5.86032 5.87040 Alpha virt. eigenvalues -- 5.88556 5.90882 5.93012 5.95744 5.96819 Alpha virt. eigenvalues -- 6.01633 6.02104 6.04064 6.07144 6.09605 Alpha virt. eigenvalues -- 6.15189 6.20221 6.22670 6.23935 6.25392 Alpha virt. eigenvalues -- 6.27089 6.30708 6.36447 6.41772 6.43534 Alpha virt. eigenvalues -- 6.44928 6.46819 6.50666 6.51183 6.54177 Alpha virt. eigenvalues -- 6.54774 6.57288 6.60056 6.62668 6.64072 Alpha virt. eigenvalues -- 6.66046 6.67328 6.71366 6.71468 6.75716 Alpha virt. eigenvalues -- 6.78520 6.79272 6.80655 6.89904 6.91416 Alpha virt. eigenvalues -- 6.92436 6.96186 6.98298 6.99704 7.02048 Alpha virt. eigenvalues -- 7.03953 7.07835 7.10136 7.17080 7.18437 Alpha virt. eigenvalues -- 7.20315 7.25548 7.26372 7.29194 7.34371 Alpha virt. eigenvalues -- 7.39660 7.46227 7.47664 7.63094 7.72885 Alpha virt. eigenvalues -- 7.80188 7.82291 7.97189 8.23307 8.32720 Alpha virt. eigenvalues -- 8.37815 13.45637 14.90255 15.11997 15.48468 Alpha virt. eigenvalues -- 17.45586 17.57902 17.64518 18.12430 19.01244 Beta occ. eigenvalues -- -19.36440 -19.31741 -19.31469 -19.30576 -10.36132 Beta occ. eigenvalues -- -10.35071 -10.29696 -10.29127 -10.28899 -1.28037 Beta occ. eigenvalues -- -1.24162 -1.02744 -0.97126 -0.87530 -0.84908 Beta occ. eigenvalues -- -0.80492 -0.71816 -0.68775 -0.63310 -0.61347 Beta occ. eigenvalues -- -0.60075 -0.57017 -0.55618 -0.54159 -0.52307 Beta occ. eigenvalues -- -0.50878 -0.49649 -0.48723 -0.48292 -0.45824 Beta occ. eigenvalues -- -0.45122 -0.43857 -0.42856 -0.39081 -0.36266 Beta occ. eigenvalues -- -0.34872 Beta virt. eigenvalues -- -0.03227 0.03022 0.03264 0.03633 0.04526 Beta virt. eigenvalues -- 0.05127 0.05684 0.05864 0.06567 0.07013 Beta virt. eigenvalues -- 0.07824 0.08263 0.09944 0.10314 0.11029 Beta virt. eigenvalues -- 0.11126 0.11819 0.12368 0.12535 0.12887 Beta virt. eigenvalues -- 0.13316 0.13582 0.13849 0.14214 0.14967 Beta virt. eigenvalues -- 0.15263 0.15754 0.15977 0.16543 0.16749 Beta virt. eigenvalues -- 0.17249 0.18303 0.19231 0.19556 0.20043 Beta virt. eigenvalues -- 0.20502 0.21562 0.21586 0.22100 0.22680 Beta virt. eigenvalues -- 0.23011 0.23911 0.24409 0.24871 0.25661 Beta virt. eigenvalues -- 0.25807 0.26003 0.26522 0.27026 0.27759 Beta virt. eigenvalues -- 0.27936 0.28236 0.28875 0.29287 0.29692 Beta virt. eigenvalues -- 0.30428 0.30986 0.31421 0.31643 0.32756 Beta virt. eigenvalues -- 0.33053 0.33766 0.34040 0.34392 0.35245 Beta virt. eigenvalues -- 0.35842 0.36256 0.36549 0.37267 0.37783 Beta virt. eigenvalues -- 0.37888 0.38519 0.39032 0.39754 0.39759 Beta virt. eigenvalues -- 0.40440 0.40631 0.41156 0.41543 0.42226 Beta virt. eigenvalues -- 0.42474 0.42715 0.43400 0.43700 0.44080 Beta virt. eigenvalues -- 0.44331 0.44817 0.45273 0.45504 0.46502 Beta virt. eigenvalues -- 0.46648 0.46984 0.47471 0.48812 0.49300 Beta virt. eigenvalues -- 0.49609 0.50249 0.50452 0.51518 0.52301 Beta virt. eigenvalues -- 0.52517 0.53155 0.53896 0.54275 0.54830 Beta virt. eigenvalues -- 0.55811 0.56337 0.57253 0.58234 0.58468 Beta virt. eigenvalues -- 0.58828 0.59377 0.60079 0.60418 0.61428 Beta virt. eigenvalues -- 0.61582 0.62757 0.63247 0.63942 0.64347 Beta virt. eigenvalues -- 0.65443 0.66336 0.66591 0.67335 0.68549 Beta virt. eigenvalues -- 0.69308 0.69636 0.70503 0.71493 0.73000 Beta virt. eigenvalues -- 0.73598 0.74235 0.74801 0.75395 0.75737 Beta virt. eigenvalues -- 0.76384 0.76772 0.78175 0.78664 0.79168 Beta virt. eigenvalues -- 0.80035 0.80779 0.81803 0.82259 0.82375 Beta virt. eigenvalues -- 0.83328 0.83529 0.84602 0.84842 0.85490 Beta virt. eigenvalues -- 0.86112 0.86376 0.86883 0.87327 0.88211 Beta virt. eigenvalues -- 0.88862 0.89267 0.90098 0.90679 0.90932 Beta virt. eigenvalues -- 0.91912 0.92098 0.92717 0.92963 0.94018 Beta virt. eigenvalues -- 0.94801 0.95494 0.96656 0.96972 0.97374 Beta virt. eigenvalues -- 0.98422 0.98840 0.99348 0.99605 1.00685 Beta virt. eigenvalues -- 1.01017 1.01878 1.02165 1.02722 1.03646 Beta virt. eigenvalues -- 1.04216 1.04920 1.05542 1.06033 1.07001 Beta virt. eigenvalues -- 1.07236 1.07698 1.08031 1.08698 1.09699 Beta virt. eigenvalues -- 1.10264 1.11379 1.12983 1.13064 1.13715 Beta virt. eigenvalues -- 1.14163 1.14589 1.15276 1.16444 1.16533 Beta virt. eigenvalues -- 1.17582 1.18075 1.19344 1.19754 1.20371 Beta virt. eigenvalues -- 1.20932 1.22753 1.23195 1.23748 1.25061 Beta virt. eigenvalues -- 1.25619 1.27195 1.27998 1.28982 1.29820 Beta virt. eigenvalues -- 1.30361 1.30591 1.30789 1.32366 1.33165 Beta virt. eigenvalues -- 1.33979 1.34831 1.35766 1.36880 1.37064 Beta virt. eigenvalues -- 1.37742 1.38635 1.39252 1.40205 1.41734 Beta virt. eigenvalues -- 1.42246 1.43446 1.43929 1.44754 1.45627 Beta virt. eigenvalues -- 1.46204 1.47389 1.48220 1.48932 1.49556 Beta virt. eigenvalues -- 1.50335 1.50627 1.52011 1.53032 1.53475 Beta virt. eigenvalues -- 1.54049 1.54632 1.55788 1.56430 1.57166 Beta virt. eigenvalues -- 1.57390 1.58285 1.59073 1.59339 1.60197 Beta virt. eigenvalues -- 1.60479 1.61342 1.61844 1.62708 1.63196 Beta virt. eigenvalues -- 1.63325 1.65423 1.66473 1.66759 1.67137 Beta virt. eigenvalues -- 1.68065 1.68671 1.69120 1.69831 1.71296 Beta virt. eigenvalues -- 1.71606 1.73274 1.74518 1.75065 1.75675 Beta virt. eigenvalues -- 1.76665 1.77468 1.78096 1.78370 1.80307 Beta virt. eigenvalues -- 1.80730 1.81190 1.82518 1.83022 1.83667 Beta virt. eigenvalues -- 1.84723 1.85667 1.86987 1.87575 1.88416 Beta virt. eigenvalues -- 1.89480 1.89662 1.91039 1.92250 1.94088 Beta virt. eigenvalues -- 1.95179 1.95651 1.97355 1.97801 1.98364 Beta virt. eigenvalues -- 2.00555 2.02356 2.02997 2.03338 2.04339 Beta virt. eigenvalues -- 2.05177 2.06839 2.07841 2.08483 2.09379 Beta virt. eigenvalues -- 2.10282 2.10487 2.12029 2.13385 2.14719 Beta virt. eigenvalues -- 2.15088 2.15657 2.16915 2.17227 2.17867 Beta virt. eigenvalues -- 2.18194 2.19796 2.20322 2.21994 2.23263 Beta virt. eigenvalues -- 2.24206 2.25199 2.26968 2.28106 2.29519 Beta virt. eigenvalues -- 2.30380 2.31898 2.33438 2.34581 2.35850 Beta virt. eigenvalues -- 2.36310 2.37308 2.38285 2.39887 2.40569 Beta virt. eigenvalues -- 2.41586 2.42457 2.43859 2.44460 2.45411 Beta virt. eigenvalues -- 2.48816 2.50002 2.51008 2.52430 2.53060 Beta virt. eigenvalues -- 2.54178 2.56176 2.58883 2.59988 2.60595 Beta virt. eigenvalues -- 2.63028 2.64605 2.68959 2.69446 2.71293 Beta virt. eigenvalues -- 2.72269 2.73318 2.74896 2.76564 2.77699 Beta virt. eigenvalues -- 2.80168 2.80775 2.81837 2.83743 2.87742 Beta virt. eigenvalues -- 2.88576 2.90299 2.91794 2.93634 2.95894 Beta virt. eigenvalues -- 2.98722 3.01770 3.02344 3.05997 3.06248 Beta virt. eigenvalues -- 3.06749 3.10837 3.14021 3.17399 3.19509 Beta virt. eigenvalues -- 3.20000 3.20945 3.22364 3.23376 3.26903 Beta virt. eigenvalues -- 3.27676 3.28746 3.30137 3.30779 3.32429 Beta virt. eigenvalues -- 3.33884 3.35189 3.38529 3.39653 3.40265 Beta virt. eigenvalues -- 3.41754 3.43491 3.45696 3.46288 3.46882 Beta virt. eigenvalues -- 3.48033 3.49971 3.50580 3.51285 3.52653 Beta virt. eigenvalues -- 3.54818 3.55678 3.56110 3.58385 3.58937 Beta virt. eigenvalues -- 3.60979 3.62116 3.64702 3.65061 3.66354 Beta virt. eigenvalues -- 3.67600 3.67746 3.68332 3.69948 3.71685 Beta virt. eigenvalues -- 3.73304 3.74346 3.75727 3.76075 3.77210 Beta virt. eigenvalues -- 3.79370 3.80249 3.81736 3.83351 3.85964 Beta virt. eigenvalues -- 3.86529 3.88395 3.89917 3.90984 3.92173 Beta virt. eigenvalues -- 3.93810 3.94981 3.96506 3.97906 3.99491 Beta virt. eigenvalues -- 3.99756 4.01668 4.02932 4.04278 4.04699 Beta virt. eigenvalues -- 4.05560 4.08232 4.08839 4.10497 4.11790 Beta virt. eigenvalues -- 4.12350 4.13139 4.14793 4.16353 4.17447 Beta virt. eigenvalues -- 4.19160 4.19456 4.21380 4.22526 4.26286 Beta virt. eigenvalues -- 4.28230 4.29202 4.30282 4.30899 4.32117 Beta virt. eigenvalues -- 4.34619 4.35978 4.38798 4.40771 4.42412 Beta virt. eigenvalues -- 4.44259 4.44555 4.45000 4.49083 4.50581 Beta virt. eigenvalues -- 4.51068 4.52587 4.53108 4.54321 4.55607 Beta virt. eigenvalues -- 4.56420 4.57884 4.59280 4.60330 4.60732 Beta virt. eigenvalues -- 4.64514 4.64866 4.66213 4.68627 4.69653 Beta virt. eigenvalues -- 4.70043 4.71590 4.74102 4.75278 4.76882 Beta virt. eigenvalues -- 4.78536 4.79481 4.84148 4.85256 4.88084 Beta virt. eigenvalues -- 4.89862 4.91209 4.92141 4.93420 4.95200 Beta virt. eigenvalues -- 4.98120 4.99381 5.00260 5.01320 5.02959 Beta virt. eigenvalues -- 5.04155 5.06254 5.06511 5.08856 5.11929 Beta virt. eigenvalues -- 5.13487 5.14525 5.16590 5.17561 5.18834 Beta virt. eigenvalues -- 5.19166 5.20120 5.21880 5.23535 5.26317 Beta virt. eigenvalues -- 5.28076 5.28178 5.29193 5.30953 5.31619 Beta virt. eigenvalues -- 5.35156 5.36870 5.39189 5.42271 5.43540 Beta virt. eigenvalues -- 5.46603 5.49160 5.53447 5.54901 5.56786 Beta virt. eigenvalues -- 5.58585 5.59841 5.63755 5.68166 5.68684 Beta virt. eigenvalues -- 5.71963 5.79251 5.79593 5.83008 5.86167 Beta virt. eigenvalues -- 5.87233 5.89181 5.91182 5.93179 5.95871 Beta virt. eigenvalues -- 5.98242 6.02145 6.02313 6.04644 6.07634 Beta virt. eigenvalues -- 6.09985 6.15276 6.23184 6.24085 6.25791 Beta virt. eigenvalues -- 6.26900 6.29239 6.31302 6.37147 6.42865 Beta virt. eigenvalues -- 6.44277 6.45057 6.47999 6.50853 6.52319 Beta virt. eigenvalues -- 6.54690 6.55674 6.57943 6.60583 6.63541 Beta virt. eigenvalues -- 6.64964 6.67264 6.68054 6.71641 6.73158 Beta virt. eigenvalues -- 6.75880 6.79487 6.83819 6.85752 6.90009 Beta virt. eigenvalues -- 6.91632 6.93822 6.96324 6.99831 7.02240 Beta virt. eigenvalues -- 7.02733 7.05524 7.08411 7.10655 7.18425 Beta virt. eigenvalues -- 7.20541 7.22468 7.25606 7.27337 7.31442 Beta virt. eigenvalues -- 7.34904 7.41068 7.46919 7.50180 7.63107 Beta virt. eigenvalues -- 7.72890 7.80566 7.82930 7.98464 8.23311 Beta virt. eigenvalues -- 8.33672 8.37896 13.48524 14.90260 15.13342 Beta virt. eigenvalues -- 15.48523 17.45603 17.57891 17.64524 18.12442 Beta virt. eigenvalues -- 19.01249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.431389 0.298369 -0.053116 -0.049692 0.047470 -0.004441 2 C 0.298369 6.024348 0.393185 0.465171 -0.139936 -0.070624 3 H -0.053116 0.393185 0.415177 0.027843 -0.016616 0.002383 4 H -0.049692 0.465171 0.027843 0.438851 -0.059373 -0.035548 5 C 0.047470 -0.139936 -0.016616 -0.059373 5.848355 0.304411 6 H -0.004441 -0.070624 0.002383 -0.035548 0.304411 0.578880 7 C -0.018488 0.096960 -0.001468 0.017651 -0.117743 -0.044161 8 H 0.003077 0.014103 -0.000541 0.003317 -0.139467 -0.029946 9 H 0.034303 -0.037174 -0.043554 -0.016028 -0.062291 0.002126 10 C -0.017747 -0.026464 0.008186 0.000731 0.020367 0.006699 11 H -0.000322 -0.009591 0.004614 0.002524 -0.019818 -0.012307 12 C -0.004986 0.000619 0.004810 -0.001201 0.003942 0.010807 13 H -0.001063 -0.000640 0.000150 -0.000012 0.015986 0.002703 14 H -0.000612 0.000364 0.000249 0.000064 -0.000678 -0.000399 15 H -0.000408 -0.001252 0.000436 -0.000090 0.001029 0.000218 16 O -0.010237 0.010131 0.007560 0.028016 -0.162018 -0.085218 17 O -0.002305 -0.007028 -0.001996 -0.000536 -0.133079 0.036365 18 H -0.000006 -0.003702 -0.000696 -0.000496 0.006172 0.017498 19 O 0.008867 0.002194 -0.001979 -0.001713 -0.004183 -0.011885 20 O 0.001978 -0.003924 -0.000125 0.000258 -0.003876 0.000595 7 8 9 10 11 12 1 H -0.018488 0.003077 0.034303 -0.017747 -0.000322 -0.004986 2 C 0.096960 0.014103 -0.037174 -0.026464 -0.009591 0.000619 3 H -0.001468 -0.000541 -0.043554 0.008186 0.004614 0.004810 4 H 0.017651 0.003317 -0.016028 0.000731 0.002524 -0.001201 5 C -0.117743 -0.139467 -0.062291 0.020367 -0.019818 0.003942 6 H -0.044161 -0.029946 0.002126 0.006699 -0.012307 0.010807 7 C 5.926156 0.450786 0.206687 -0.112309 -0.014314 0.058219 8 H 0.450786 0.686625 -0.075209 -0.046978 0.042200 -0.065211 9 H 0.206687 -0.075209 0.801534 -0.094415 -0.056409 -0.005633 10 C -0.112309 -0.046978 -0.094415 5.954758 0.328180 -0.351685 11 H -0.014314 0.042200 -0.056409 0.328180 0.586577 -0.143082 12 C 0.058219 -0.065211 -0.005633 -0.351685 -0.143082 6.280186 13 H -0.015969 -0.034708 -0.002071 -0.041923 -0.010564 0.405250 14 H -0.004351 0.002151 -0.026456 0.042067 0.023085 0.364903 15 H -0.007143 -0.007474 0.004890 -0.064989 -0.041168 0.481722 16 O 0.049306 0.026463 0.034702 -0.003686 0.003696 -0.003862 17 O 0.076909 -0.048682 -0.023871 -0.012441 0.000224 0.005629 18 H 0.001033 0.005406 0.001163 0.001356 -0.000111 0.000069 19 O 0.023537 -0.005453 0.012585 -0.080929 -0.052488 0.066651 20 O -0.007293 0.000169 -0.002912 -0.145820 0.070680 0.023517 13 14 15 16 17 18 1 H -0.001063 -0.000612 -0.000408 -0.010237 -0.002305 -0.000006 2 C -0.000640 0.000364 -0.001252 0.010131 -0.007028 -0.003702 3 H 0.000150 0.000249 0.000436 0.007560 -0.001996 -0.000696 4 H -0.000012 0.000064 -0.000090 0.028016 -0.000536 -0.000496 5 C 0.015986 -0.000678 0.001029 -0.162018 -0.133079 0.006172 6 H 0.002703 -0.000399 0.000218 -0.085218 0.036365 0.017498 7 C -0.015969 -0.004351 -0.007143 0.049306 0.076909 0.001033 8 H -0.034708 0.002151 -0.007474 0.026463 -0.048682 0.005406 9 H -0.002071 -0.026456 0.004890 0.034702 -0.023871 0.001163 10 C -0.041923 0.042067 -0.064989 -0.003686 -0.012441 0.001356 11 H -0.010564 0.023085 -0.041168 0.003696 0.000224 -0.000111 12 C 0.405250 0.364903 0.481722 -0.003862 0.005629 0.000069 13 H 0.411233 0.001452 -0.010081 -0.001308 0.000967 -0.000203 14 H 0.001452 0.381966 -0.020231 -0.000259 0.000685 0.000016 15 H -0.010081 -0.020231 0.401148 -0.000387 0.000267 0.000060 16 O -0.001308 -0.000259 -0.000387 8.756247 -0.152180 -0.000017 17 O 0.000967 0.000685 0.000267 -0.152180 8.376347 0.191465 18 H -0.000203 0.000016 0.000060 -0.000017 0.191465 0.626601 19 O 0.020149 -0.004768 0.006741 0.006035 -0.004131 -0.000586 20 O 0.008650 -0.002412 -0.005149 -0.000224 0.000142 -0.000042 19 20 1 H 0.008867 0.001978 2 C 0.002194 -0.003924 3 H -0.001979 -0.000125 4 H -0.001713 0.000258 5 C -0.004183 -0.003876 6 H -0.011885 0.000595 7 C 0.023537 -0.007293 8 H -0.005453 0.000169 9 H 0.012585 -0.002912 10 C -0.080929 -0.145820 11 H -0.052488 0.070680 12 C 0.066651 0.023517 13 H 0.020149 0.008650 14 H -0.004768 -0.002412 15 H 0.006741 -0.005149 16 O 0.006035 -0.000224 17 O -0.004131 0.000142 18 H -0.000586 -0.000042 19 O 8.543034 -0.303003 20 O -0.303003 8.776645 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002703 0.003639 -0.001585 -0.000223 -0.000305 -0.002057 2 C 0.003639 0.005782 -0.003261 -0.002015 -0.000988 -0.003727 3 H -0.001585 -0.003261 0.002112 0.000732 0.000094 0.001037 4 H -0.000223 -0.002015 0.000732 -0.000486 0.001160 0.000766 5 C -0.000305 -0.000988 0.000094 0.001160 0.002518 0.000903 6 H -0.002057 -0.003727 0.001037 0.000766 0.000903 0.011926 7 C 0.000900 0.003424 0.000113 0.000339 -0.010121 -0.008746 8 H 0.000077 -0.003233 0.000207 -0.000393 0.009101 0.003350 9 H 0.000430 0.006266 -0.001780 0.000375 -0.006300 -0.003452 10 C -0.003064 -0.006199 0.001962 0.000353 0.003222 0.004708 11 H -0.002322 -0.004971 0.000560 -0.000375 0.005877 0.003847 12 C 0.000489 0.002855 0.000166 0.000283 -0.003837 -0.002233 13 H -0.000011 0.000244 -0.000002 0.000029 -0.001463 -0.000146 14 H 0.000072 -0.000273 -0.000056 -0.000022 0.000254 -0.000023 15 H -0.000050 0.000410 0.000063 0.000037 -0.000321 -0.000035 16 O 0.000298 0.000667 -0.000211 -0.000146 0.000417 -0.001946 17 O -0.000051 -0.000126 0.000007 0.000010 -0.000237 0.000017 18 H 0.000007 0.000097 -0.000009 0.000012 -0.000141 -0.000055 19 O 0.001939 0.003790 -0.000401 -0.000469 0.000112 -0.006619 20 O -0.001036 -0.002691 0.000099 0.000031 -0.000314 0.002916 7 8 9 10 11 12 1 H 0.000900 0.000077 0.000430 -0.003064 -0.002322 0.000489 2 C 0.003424 -0.003233 0.006266 -0.006199 -0.004971 0.002855 3 H 0.000113 0.000207 -0.001780 0.001962 0.000560 0.000166 4 H 0.000339 -0.000393 0.000375 0.000353 -0.000375 0.000283 5 C -0.010121 0.009101 -0.006300 0.003222 0.005877 -0.003837 6 H -0.008746 0.003350 -0.003452 0.004708 0.003847 -0.002233 7 C 0.031410 -0.002222 0.000040 -0.014964 -0.002243 -0.004996 8 H -0.002222 -0.021353 0.010149 -0.007621 -0.007769 0.018060 9 H 0.000040 0.010149 -0.003812 0.004629 0.006273 -0.015047 10 C -0.014964 -0.007621 0.004629 -0.075448 -0.006584 0.052494 11 H -0.002243 -0.007769 0.006273 -0.006584 -0.012291 0.023805 12 C -0.004996 0.018060 -0.015047 0.052494 0.023805 -0.025204 13 H 0.003594 0.002191 -0.001102 0.007941 0.003538 -0.013975 14 H 0.000125 -0.001260 0.001338 -0.011351 -0.002331 0.010079 15 H -0.001976 0.001912 -0.001688 0.017001 0.005290 -0.010649 16 O 0.001015 -0.000881 0.000890 -0.001025 -0.000382 0.000323 17 O 0.000470 -0.000510 0.000244 -0.000074 -0.000108 0.000120 18 H -0.000091 0.000134 -0.000042 0.000050 0.000032 -0.000045 19 O 0.012342 -0.001223 0.003102 0.033329 -0.010523 -0.037427 20 O 0.000561 0.000239 -0.000397 -0.004589 0.004395 0.005775 13 14 15 16 17 18 1 H -0.000011 0.000072 -0.000050 0.000298 -0.000051 0.000007 2 C 0.000244 -0.000273 0.000410 0.000667 -0.000126 0.000097 3 H -0.000002 -0.000056 0.000063 -0.000211 0.000007 -0.000009 4 H 0.000029 -0.000022 0.000037 -0.000146 0.000010 0.000012 5 C -0.001463 0.000254 -0.000321 0.000417 -0.000237 -0.000141 6 H -0.000146 -0.000023 -0.000035 -0.001946 0.000017 -0.000055 7 C 0.003594 0.000125 -0.001976 0.001015 0.000470 -0.000091 8 H 0.002191 -0.001260 0.001912 -0.000881 -0.000510 0.000134 9 H -0.001102 0.001338 -0.001688 0.000890 0.000244 -0.000042 10 C 0.007941 -0.011351 0.017001 -0.001025 -0.000074 0.000050 11 H 0.003538 -0.002331 0.005290 -0.000382 -0.000108 0.000032 12 C -0.013975 0.010079 -0.010649 0.000323 0.000120 -0.000045 13 H 0.001160 0.002549 -0.003570 -0.000019 0.000019 -0.000009 14 H 0.002549 -0.001431 0.002256 0.000015 -0.000008 0.000001 15 H -0.003570 0.002256 -0.006546 0.000006 0.000013 -0.000004 16 O -0.000019 0.000015 0.000006 0.000689 0.000093 0.000014 17 O 0.000019 -0.000008 0.000013 0.000093 0.000256 -0.000060 18 H -0.000009 0.000001 -0.000004 0.000014 -0.000060 0.000013 19 O 0.003031 0.001937 -0.010791 0.000440 -0.000090 0.000022 20 O -0.003339 -0.000063 0.004382 -0.000157 0.000002 0.000003 19 20 1 H 0.001939 -0.001036 2 C 0.003790 -0.002691 3 H -0.000401 0.000099 4 H -0.000469 0.000031 5 C 0.000112 -0.000314 6 H -0.006619 0.002916 7 C 0.012342 0.000561 8 H -0.001223 0.000239 9 H 0.003102 -0.000397 10 C 0.033329 -0.004589 11 H -0.010523 0.004395 12 C -0.037427 0.005775 13 H 0.003031 -0.003339 14 H 0.001937 -0.000063 15 H -0.010791 0.004382 16 O 0.000440 -0.000157 17 O -0.000090 0.000002 18 H 0.000022 0.000003 19 O 0.456633 -0.160977 20 O -0.160977 0.861765 Mulliken charges and spin densities: 1 2 1 H 0.337970 -0.000151 2 C -1.005108 -0.000310 3 H 0.255497 -0.000153 4 H 0.180264 -0.000003 5 C 0.611347 -0.000368 6 H 0.331844 0.000430 7 C -0.564006 0.008972 8 H 0.219373 -0.001045 9 H 0.348033 0.000116 10 C 0.637044 -0.005231 11 H 0.298395 0.003717 12 C -1.130665 0.001036 13 H 0.252002 0.000660 14 H 0.243167 0.001809 15 H 0.261863 -0.004261 16 O -0.502760 0.000101 17 O -0.302750 -0.000013 18 H 0.155018 -0.000069 19 O -0.218675 0.288157 20 O -0.407852 0.706608 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.231377 -0.000618 5 C 0.943191 0.000062 7 C 0.003401 0.008044 10 C 0.935439 -0.001515 12 C -0.373633 -0.000757 16 O -0.502760 0.000101 17 O -0.147732 -0.000083 19 O -0.218675 0.288157 20 O -0.407852 0.706608 APT charges: 1 1 H 0.008097 2 C -0.005093 3 H 0.002627 4 H 0.003206 5 C 0.481039 6 H -0.048980 7 C -0.032941 8 H 0.015177 9 H -0.004465 10 C 0.438242 11 H -0.031278 12 C -0.015067 13 H 0.005318 14 H 0.012954 15 H 0.008274 16 O -0.336840 17 O -0.311438 18 H 0.243716 19 O -0.331188 20 O -0.101361 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.008837 5 C 0.432059 7 C -0.022230 10 C 0.406964 12 C 0.011480 16 O -0.336840 17 O -0.067721 19 O -0.331188 20 O -0.101361 Electronic spatial extent (au): = 1546.3476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7312 Y= 0.1871 Z= 1.1684 Tot= 1.3910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.8395 YY= -54.7256 ZZ= -52.7299 XY= -5.4254 XZ= 9.7511 YZ= 1.2306 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0745 YY= 1.0395 ZZ= 3.0351 XY= -5.4254 XZ= 9.7511 YZ= 1.2306 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3235 YYY= 1.5204 ZZZ= -9.8502 XYY= 0.5436 XXY= -4.9550 XXZ= -11.2317 XZZ= -16.6775 YZZ= -3.9943 YYZ= -2.4114 XYZ= -0.0169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1239.2468 YYYY= -380.3836 ZZZZ= -266.6896 XXXY= -4.5016 XXXZ= 83.9699 YYYX= 7.4007 YYYZ= 1.0968 ZZZX= 23.0638 ZZZY= 4.0862 XXYY= -279.2090 XXZZ= -229.9943 YYZZ= -110.5967 XXYZ= 17.0640 YYXZ= 0.3245 ZZXY= 8.9373 N-N= 4.929999629762D+02 E-N=-2.152912912827D+03 KE= 4.950171712199D+02 Exact polarizability: 92.020 3.356 81.426 0.194 0.020 77.638 Approx polarizability: 88.646 6.384 87.330 -1.019 1.372 86.253 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.07099 0.02533 0.02368 2 C(13) 0.00022 0.25037 0.08934 0.08352 3 H(1) -0.00001 -0.02587 -0.00923 -0.00863 4 H(1) 0.00001 0.03303 0.01179 0.01102 5 C(13) 0.00022 0.24728 0.08824 0.08248 6 H(1) 0.00019 0.86513 0.30870 0.28858 7 C(13) 0.00026 0.29209 0.10423 0.09743 8 H(1) -0.00013 -0.58502 -0.20875 -0.19514 9 H(1) -0.00038 -1.68575 -0.60152 -0.56231 10 C(13) -0.01025 -11.52756 -4.11332 -3.84518 11 H(1) 0.00265 11.83665 4.22361 3.94828 12 C(13) 0.00609 6.84387 2.44206 2.28287 13 H(1) -0.00018 -0.81437 -0.29059 -0.27164 14 H(1) -0.00005 -0.23698 -0.08456 -0.07905 15 H(1) -0.00028 -1.23984 -0.44241 -0.41357 16 O(17) -0.00004 0.02215 0.00790 0.00739 17 O(17) 0.00003 -0.01663 -0.00593 -0.00555 18 H(1) 0.00000 -0.00533 -0.00190 -0.00178 19 O(17) 0.04035 -24.46009 -8.72797 -8.15901 20 O(17) 0.03971 -24.06947 -8.58859 -8.02871 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001498 -0.000764 -0.000734 2 Atom 0.002317 -0.001493 -0.000823 3 Atom 0.000937 -0.001153 0.000216 4 Atom 0.001591 -0.000664 -0.000927 5 Atom 0.005232 -0.004104 -0.001128 6 Atom 0.009807 -0.004917 -0.004890 7 Atom 0.003695 -0.002657 -0.001038 8 Atom 0.002607 0.000337 -0.002944 9 Atom 0.000586 -0.001639 0.001052 10 Atom -0.003182 -0.009349 0.012530 11 Atom -0.005780 -0.010244 0.016024 12 Atom 0.004097 -0.004359 0.000262 13 Atom -0.005178 0.006602 -0.001424 14 Atom -0.002790 -0.001869 0.004660 15 Atom -0.003359 -0.001618 0.004976 16 Atom 0.001414 -0.000833 -0.000581 17 Atom 0.001854 -0.000772 -0.001082 18 Atom 0.001599 -0.000728 -0.000871 19 Atom -0.063300 0.842209 -0.778910 20 Atom -0.062518 1.548632 -1.486114 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003063 -0.003377 0.002438 2 Atom -0.001583 -0.002485 0.000946 3 Atom -0.000614 -0.001868 0.000542 4 Atom -0.001261 -0.001033 0.000468 5 Atom 0.000152 -0.003560 -0.000123 6 Atom -0.001190 0.000001 -0.000215 7 Atom 0.005628 -0.006316 -0.003193 8 Atom 0.005339 -0.003118 -0.002505 9 Atom 0.001479 -0.003283 -0.001576 10 Atom 0.002991 -0.007042 -0.008364 11 Atom -0.000089 -0.008742 0.003018 12 Atom -0.011554 0.011793 -0.014302 13 Atom -0.000629 0.000258 -0.005558 14 Atom -0.000088 -0.000647 -0.003793 15 Atom -0.002618 0.005257 -0.009609 16 Atom 0.001064 -0.001728 -0.001469 17 Atom 0.001052 -0.000151 -0.000036 18 Atom 0.000636 0.000257 0.000074 19 Atom -1.162383 -0.036944 0.022245 20 Atom -2.120986 -0.006340 0.026936 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0033 -1.741 -0.621 -0.581 0.3271 -0.4233 0.8449 1 H(1) Bbb -0.0029 -1.541 -0.550 -0.514 0.6351 0.7605 0.1351 Bcc 0.0062 3.282 1.171 1.095 0.6997 -0.4924 -0.5176 Baa -0.0022 -0.298 -0.106 -0.099 0.3342 -0.3895 0.8582 2 C(13) Bbb -0.0021 -0.276 -0.098 -0.092 0.4414 0.8693 0.2227 Bcc 0.0043 0.574 0.205 0.191 0.8328 -0.3044 -0.4624 Baa -0.0014 -0.722 -0.258 -0.241 -0.3192 0.7119 -0.6255 3 H(1) Bbb -0.0013 -0.694 -0.248 -0.232 0.5753 0.6701 0.4690 Bcc 0.0027 1.416 0.505 0.472 0.7530 -0.2102 -0.6235 Baa -0.0013 -0.693 -0.247 -0.231 0.2564 -0.1887 0.9480 4 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 0.4271 0.9019 0.0640 Bcc 0.0025 1.348 0.481 0.450 0.8671 -0.3884 -0.3118 Baa -0.0041 -0.551 -0.197 -0.184 -0.0010 0.9992 0.0400 5 C(13) Bbb -0.0027 -0.365 -0.130 -0.122 0.4089 -0.0360 0.9118 Bcc 0.0068 0.916 0.327 0.306 0.9126 0.0173 -0.4086 Baa -0.0052 -2.760 -0.985 -0.921 0.0632 0.7959 0.6022 6 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 -0.0492 -0.6002 0.7984 Bcc 0.0099 5.283 1.885 1.762 0.9968 -0.0800 0.0012 Baa -0.0061 -0.817 -0.292 -0.273 -0.6195 0.7159 -0.3220 7 C(13) Bbb -0.0050 -0.672 -0.240 -0.224 0.2236 0.5541 0.8018 Bcc 0.0111 1.489 0.531 0.497 0.7524 0.4248 -0.5034 Baa -0.0044 -2.327 -0.830 -0.776 0.2839 0.1796 0.9419 8 H(1) Bbb -0.0040 -2.127 -0.759 -0.709 -0.6184 0.7850 0.0367 Bcc 0.0083 4.454 1.589 1.486 0.7328 0.5929 -0.3339 Baa -0.0025 -1.319 -0.471 -0.440 0.7450 -0.0674 0.6637 9 H(1) Bbb -0.0024 -1.259 -0.449 -0.420 -0.1634 0.9461 0.2796 Bcc 0.0048 2.578 0.920 0.860 -0.6468 -0.3167 0.6938 Baa -0.0122 -1.641 -0.585 -0.547 -0.0826 0.9510 0.2978 10 C(13) Bbb -0.0059 -0.788 -0.281 -0.263 0.9376 -0.0271 0.3465 Bcc 0.0181 2.429 0.867 0.810 -0.3376 -0.3079 0.8895 Baa -0.0109 -5.829 -2.080 -1.944 -0.3513 0.9110 -0.2160 11 H(1) Bbb -0.0085 -4.509 -1.609 -1.504 0.8773 0.4008 0.2639 Bcc 0.0194 10.338 3.689 3.448 -0.3270 0.0968 0.9401 Baa -0.0167 -2.234 -0.797 -0.745 0.1002 0.7931 0.6008 12 C(13) Bbb -0.0086 -1.156 -0.413 -0.386 0.7825 0.3101 -0.5399 Bcc 0.0253 3.391 1.210 1.131 0.6145 -0.5242 0.5896 Baa -0.0052 -2.781 -0.992 -0.928 0.9971 0.0685 0.0327 13 H(1) Bbb -0.0043 -2.275 -0.812 -0.759 -0.0602 0.4518 0.8901 Bcc 0.0095 5.056 1.804 1.686 -0.0462 0.8895 -0.4547 Baa -0.0037 -1.997 -0.712 -0.666 0.3549 0.8415 0.4072 14 H(1) Bbb -0.0027 -1.436 -0.512 -0.479 0.9330 -0.3466 -0.0968 Bcc 0.0064 3.432 1.225 1.145 -0.0597 -0.4143 0.9082 Baa -0.0087 -4.647 -1.658 -1.550 -0.2411 0.7483 0.6180 15 H(1) Bbb -0.0051 -2.717 -0.970 -0.906 0.9160 0.3859 -0.1100 Bcc 0.0138 7.365 2.628 2.457 0.3208 -0.5395 0.7785 Baa -0.0022 0.162 0.058 0.054 0.1612 0.6506 0.7421 16 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.6263 0.6485 -0.4326 Bcc 0.0031 -0.226 -0.081 -0.075 0.7627 0.3951 -0.5121 Baa -0.0011 0.083 0.030 0.028 -0.3306 0.9040 -0.2709 17 O(17) Bbb -0.0011 0.079 0.028 0.026 -0.0473 0.2708 0.9615 Bcc 0.0022 -0.161 -0.058 -0.054 0.9426 0.3307 -0.0467 Baa -0.0009 -0.482 -0.172 -0.161 0.0489 -0.5336 0.8443 18 H(1) Bbb -0.0009 -0.473 -0.169 -0.158 -0.2616 0.8090 0.5264 Bcc 0.0018 0.954 0.341 0.318 0.9639 0.2467 0.1001 Baa -0.8619 62.366 22.254 20.803 0.8085 0.5487 0.2128 19 O(17) Bbb -0.7756 56.125 20.027 18.721 -0.1668 -0.1332 0.9770 Bcc 1.6375 -118.491 -42.281 -39.524 -0.5644 0.8253 0.0162 Baa -1.5282 110.578 39.457 36.885 0.7996 0.5532 -0.2337 20 O(17) Bbb -1.4838 107.370 38.312 35.815 0.1956 0.1281 0.9723 Bcc 3.0120 -217.948 -77.769 -72.700 -0.5678 0.8231 0.0057 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0509 -5.6341 -0.0012 -0.0012 -0.0007 1.6292 Low frequencies --- 21.0926 75.2457 93.4988 Diagonal vibrational polarizability: 64.8091731 133.8166665 84.5992030 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 -- 21.0606 75.2449 93.4971 Red. masses -- 4.3408 7.3654 3.3965 Frc consts -- 0.0011 0.0246 0.0175 IR Inten -- 3.2556 3.0159 0.7606 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 -0.02 0.43 0.17 -0.05 0.01 -0.03 0.02 0.10 2 6 -0.13 -0.04 0.24 0.11 0.05 -0.08 -0.08 0.08 -0.05 3 1 -0.28 -0.16 0.19 -0.05 0.14 -0.09 -0.30 0.14 -0.08 4 1 -0.09 0.00 0.20 0.22 0.09 -0.23 0.02 0.10 -0.24 5 6 -0.01 0.05 0.10 0.11 -0.02 0.02 0.01 0.03 0.03 6 1 0.05 0.17 0.14 0.22 -0.10 0.02 0.10 -0.02 0.04 7 6 0.01 0.06 0.07 0.01 -0.03 0.17 -0.01 0.08 0.17 8 1 -0.01 0.05 0.08 -0.07 -0.10 0.30 -0.07 0.01 0.29 9 1 0.06 0.06 0.08 0.01 0.13 0.20 0.02 0.23 0.20 10 6 0.01 0.05 -0.01 0.03 -0.12 0.06 0.01 0.00 0.05 11 1 0.02 0.12 -0.14 0.11 -0.09 -0.02 0.12 -0.06 0.14 12 6 0.02 0.13 0.09 0.03 -0.12 0.05 -0.01 -0.13 -0.17 13 1 0.00 0.05 0.23 -0.01 -0.13 0.10 -0.11 -0.04 -0.31 14 1 0.07 0.28 0.12 0.09 -0.08 0.07 0.07 -0.29 -0.18 15 1 0.02 0.10 0.00 0.04 -0.14 -0.01 0.00 -0.17 -0.21 16 8 0.01 -0.02 -0.04 0.07 0.06 -0.08 0.02 0.00 -0.06 17 8 0.13 0.07 -0.18 0.09 0.05 -0.07 0.15 -0.07 0.01 18 1 0.18 0.14 -0.18 0.21 0.07 -0.14 0.24 -0.13 -0.08 19 8 -0.03 -0.13 -0.05 -0.03 -0.23 0.03 -0.14 0.14 0.05 20 8 -0.03 -0.16 -0.17 -0.41 0.31 -0.06 0.02 -0.11 0.00 4 5 6 A A A Frequencies -- 135.7069 174.5461 202.4409 Red. masses -- 4.4463 3.2543 1.3545 Frc consts -- 0.0482 0.0584 0.0327 IR Inten -- 2.9843 7.9445 3.5396 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.04 -0.26 0.10 0.01 -0.18 -0.16 0.27 -0.50 2 6 0.07 -0.01 -0.14 0.17 -0.07 0.06 0.01 0.04 -0.01 3 1 0.10 0.16 -0.10 0.48 -0.13 0.10 0.57 0.07 0.10 4 1 0.07 -0.06 -0.22 0.01 -0.12 0.31 -0.33 -0.19 0.32 5 6 0.02 -0.13 0.04 0.05 -0.03 -0.02 -0.02 0.02 0.02 6 1 -0.02 -0.26 0.00 0.15 0.02 0.00 -0.07 0.01 0.01 7 6 0.04 -0.07 0.13 -0.04 -0.11 -0.02 -0.01 0.03 0.00 8 1 0.06 -0.12 0.20 0.03 -0.07 -0.10 -0.01 0.04 -0.01 9 1 0.05 0.02 0.15 -0.10 -0.18 -0.05 -0.01 0.02 -0.01 10 6 0.02 0.01 0.07 -0.07 0.00 0.05 -0.01 0.01 0.00 11 1 -0.03 0.01 0.10 -0.18 0.00 0.08 0.02 0.01 0.00 12 6 0.15 0.09 -0.01 0.06 0.12 0.01 -0.06 -0.04 0.01 13 1 0.22 0.10 -0.04 0.20 0.11 -0.01 -0.13 -0.04 0.02 14 1 0.22 0.04 -0.01 0.08 0.07 0.01 -0.07 -0.02 0.01 15 1 0.10 0.21 -0.06 0.01 0.27 0.03 -0.04 -0.11 0.00 16 8 0.02 -0.12 0.12 -0.01 0.13 -0.15 0.01 -0.05 0.04 17 8 -0.15 0.16 -0.22 0.03 -0.04 0.06 0.09 0.01 -0.05 18 1 -0.27 0.40 0.00 0.34 -0.10 -0.19 -0.05 0.00 0.05 19 8 -0.11 0.08 0.06 -0.16 0.08 0.04 -0.01 -0.01 0.00 20 8 -0.01 -0.08 -0.01 -0.06 -0.09 -0.01 -0.02 0.00 -0.01 7 8 9 A A A Frequencies -- 231.7495 242.1544 276.7164 Red. masses -- 1.0405 1.2889 1.9960 Frc consts -- 0.0329 0.0445 0.0900 IR Inten -- 0.8035 86.5126 15.6026 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.00 -0.12 0.10 -0.13 0.25 -0.20 0.14 2 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.11 0.01 -0.02 3 1 0.00 0.01 0.00 0.09 0.02 0.02 -0.12 0.07 -0.05 4 1 -0.02 0.00 0.00 -0.17 -0.10 0.06 0.33 0.20 -0.17 5 6 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 6 1 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.10 -0.01 -0.01 7 6 0.00 0.01 0.00 0.01 0.01 0.03 -0.01 -0.01 -0.08 8 1 -0.01 0.00 0.01 -0.01 -0.01 0.08 0.04 0.04 -0.18 9 1 0.00 0.02 0.01 0.05 0.06 0.05 -0.03 -0.12 -0.11 10 6 0.00 0.01 0.00 0.03 0.00 -0.01 -0.04 0.03 -0.01 11 1 -0.01 0.01 -0.01 0.04 0.00 -0.02 -0.05 0.02 0.01 12 6 0.00 0.01 0.00 0.02 -0.01 -0.02 -0.13 0.00 0.07 13 1 0.37 0.18 -0.41 0.03 0.00 -0.05 -0.15 -0.01 0.08 14 1 -0.38 -0.43 -0.12 0.02 -0.04 -0.03 -0.25 0.04 0.05 15 1 -0.01 0.24 0.51 0.02 0.00 -0.01 -0.09 -0.08 0.17 16 8 0.00 0.00 0.01 -0.02 0.00 -0.01 0.03 -0.09 0.11 17 8 0.01 0.01 0.00 -0.09 0.00 0.03 0.07 0.01 -0.01 18 1 -0.04 -0.01 0.03 0.77 0.26 -0.45 0.54 0.20 -0.24 19 8 0.01 -0.03 0.00 0.05 -0.02 -0.01 -0.05 0.06 -0.01 20 8 -0.01 -0.01 -0.02 0.02 0.02 0.00 -0.01 0.00 -0.04 10 11 12 A A A Frequencies -- 307.8857 337.7228 414.2862 Red. masses -- 4.2748 2.3860 3.0793 Frc consts -- 0.2388 0.1603 0.3114 IR Inten -- 3.7215 0.7087 1.9972 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.01 -0.07 0.23 -0.22 -0.01 0.27 -0.23 -0.01 2 6 0.01 0.11 -0.04 0.15 -0.07 0.05 0.11 0.05 0.04 3 1 -0.05 0.27 -0.02 0.21 -0.08 0.06 0.17 0.03 0.05 4 1 0.09 0.15 -0.16 0.23 0.08 0.14 0.28 0.32 0.16 5 6 -0.08 0.03 0.08 -0.03 -0.06 0.02 -0.14 0.07 -0.03 6 1 -0.12 0.00 0.06 0.03 -0.10 0.03 -0.22 0.10 -0.04 7 6 -0.11 -0.07 -0.02 -0.02 0.05 0.16 -0.03 0.12 -0.05 8 1 -0.23 -0.04 -0.03 -0.10 -0.13 0.49 0.08 0.17 -0.15 9 1 -0.02 -0.07 0.00 0.14 0.40 0.27 -0.15 -0.01 -0.10 10 6 -0.12 -0.09 -0.12 -0.03 0.06 -0.09 0.03 0.08 0.14 11 1 -0.19 -0.05 -0.19 0.02 0.08 -0.15 0.10 0.06 0.14 12 6 0.10 0.13 -0.13 -0.11 0.04 -0.03 0.08 0.00 -0.07 13 1 0.29 0.08 -0.09 -0.13 0.04 -0.02 0.00 0.09 -0.21 14 1 0.25 0.13 -0.11 -0.20 0.06 -0.04 0.33 -0.18 -0.06 15 1 0.00 0.39 -0.26 -0.08 -0.03 0.05 0.05 0.04 -0.26 16 8 -0.06 -0.01 0.09 -0.06 -0.01 -0.05 -0.13 -0.07 -0.02 17 8 0.17 0.04 0.00 -0.02 -0.04 -0.04 -0.03 -0.08 -0.05 18 1 0.22 0.03 -0.04 -0.10 -0.09 -0.01 0.02 -0.09 -0.09 19 8 0.02 -0.14 -0.09 0.05 0.01 -0.09 0.07 -0.09 0.14 20 8 0.00 -0.03 0.24 0.06 0.03 0.04 -0.02 -0.01 -0.05 13 14 15 A A A Frequencies -- 432.9860 480.1955 522.1423 Red. masses -- 4.5932 2.7696 3.2423 Frc consts -- 0.5074 0.3763 0.5208 IR Inten -- 7.9490 2.1528 4.7510 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 0.23 0.07 -0.01 0.05 0.05 0.17 -0.06 2 6 0.01 -0.08 0.02 0.02 0.07 0.05 0.03 0.20 0.08 3 1 0.00 -0.44 -0.05 0.09 -0.06 0.03 0.02 0.49 0.13 4 1 -0.06 -0.07 0.20 0.05 0.19 0.20 0.07 0.14 -0.12 5 6 0.13 0.08 -0.21 -0.04 0.12 -0.08 0.09 0.04 0.17 6 1 0.04 0.12 -0.21 -0.12 0.16 -0.09 0.23 0.14 0.22 7 6 0.03 0.16 -0.05 -0.03 0.09 -0.03 0.08 -0.02 0.01 8 1 0.04 0.07 0.10 -0.26 -0.01 0.19 0.10 0.15 -0.30 9 1 -0.13 0.36 -0.04 -0.04 0.36 0.03 0.13 -0.38 -0.06 10 6 -0.05 0.10 0.00 0.06 -0.17 -0.08 0.02 0.04 -0.04 11 1 0.01 0.13 -0.09 0.10 -0.21 -0.01 0.03 0.06 -0.09 12 6 -0.07 0.08 -0.11 0.14 -0.08 0.12 -0.04 0.02 -0.01 13 1 -0.15 0.13 -0.19 0.39 -0.21 0.31 -0.09 0.03 -0.01 14 1 0.03 -0.02 -0.11 -0.01 0.13 0.13 -0.14 0.04 -0.03 15 1 -0.07 0.05 -0.19 0.11 0.08 0.25 -0.01 -0.06 0.06 16 8 0.24 -0.08 0.05 0.01 -0.07 0.01 0.07 -0.07 -0.10 17 8 -0.09 -0.01 0.02 -0.05 -0.06 -0.03 -0.15 -0.14 -0.06 18 1 0.07 0.18 0.01 0.01 -0.01 -0.04 -0.15 -0.08 -0.03 19 8 -0.08 -0.12 0.03 -0.08 0.09 -0.06 -0.04 -0.02 -0.04 20 8 -0.10 -0.07 0.18 -0.01 0.00 0.03 -0.03 -0.02 0.07 16 17 18 A A A Frequencies -- 598.8775 807.4557 859.1813 Red. masses -- 3.8059 2.6095 2.1200 Frc consts -- 0.8042 1.0024 0.9221 IR Inten -- 10.8803 3.9092 0.7651 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.16 -0.09 0.04 -0.15 -0.05 -0.08 0.39 0.37 2 6 -0.01 -0.08 -0.05 -0.01 -0.06 -0.04 0.04 0.15 0.03 3 1 0.02 -0.05 -0.03 0.06 -0.14 -0.05 -0.08 -0.22 -0.06 4 1 0.02 -0.03 -0.02 0.02 0.02 0.05 -0.10 0.08 0.21 5 6 -0.08 -0.06 0.02 -0.01 0.01 0.01 0.04 0.01 -0.12 6 1 -0.16 -0.09 -0.01 0.11 -0.09 0.01 -0.09 -0.16 -0.17 7 6 0.20 0.09 -0.04 -0.10 0.08 0.13 0.03 -0.15 0.02 8 1 0.41 0.14 -0.17 0.11 0.34 -0.36 0.13 -0.25 0.16 9 1 0.26 -0.13 -0.08 -0.40 -0.47 -0.06 -0.07 0.03 0.04 10 6 0.19 0.11 -0.08 -0.04 0.03 0.14 0.01 0.06 0.06 11 1 0.37 0.13 -0.19 0.18 0.11 -0.11 -0.16 0.15 -0.08 12 6 0.06 -0.04 0.03 0.05 -0.05 0.07 0.04 0.01 0.04 13 1 -0.06 -0.04 0.05 0.02 0.02 -0.06 -0.26 0.13 -0.13 14 1 -0.20 0.03 0.00 0.20 -0.22 0.07 0.04 -0.21 0.01 15 1 0.16 -0.27 0.22 0.03 -0.02 -0.03 0.13 -0.29 0.01 16 8 -0.15 0.06 -0.01 0.05 -0.01 -0.01 -0.09 0.00 0.05 17 8 0.05 0.05 0.01 0.00 0.01 0.01 0.01 -0.03 -0.03 18 1 0.01 -0.06 -0.02 0.00 0.03 0.02 0.02 -0.03 -0.04 19 8 -0.13 -0.03 -0.04 -0.02 0.01 -0.22 -0.01 0.00 -0.08 20 8 -0.09 -0.06 0.16 0.03 0.02 0.02 0.00 0.00 0.02 19 20 21 A A A Frequencies -- 907.8836 926.6418 957.9686 Red. masses -- 1.5659 2.0111 1.9208 Frc consts -- 0.7605 1.0175 1.0385 IR Inten -- 6.1981 8.8325 4.6932 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.22 -0.28 0.13 -0.32 -0.07 0.05 -0.10 0.00 2 6 -0.04 -0.03 0.05 -0.10 0.07 -0.01 -0.05 0.06 0.02 3 1 0.03 0.38 0.14 0.20 -0.12 0.01 0.08 -0.01 0.03 4 1 0.11 0.05 -0.15 0.08 0.50 0.38 0.03 0.26 0.19 5 6 -0.07 -0.03 0.01 -0.12 -0.01 -0.07 -0.05 -0.04 -0.04 6 1 -0.08 0.29 0.07 0.02 -0.11 -0.07 -0.07 -0.07 -0.05 7 6 0.00 -0.04 -0.09 -0.03 -0.10 0.09 0.18 0.00 -0.01 8 1 -0.03 -0.22 0.23 0.02 -0.02 -0.07 0.35 -0.09 0.10 9 1 0.02 0.31 0.00 -0.05 -0.28 0.05 0.29 0.02 0.02 10 6 -0.02 0.06 0.03 0.05 0.01 -0.04 -0.05 -0.08 0.09 11 1 -0.21 0.13 -0.07 0.05 -0.01 -0.01 0.06 -0.11 0.11 12 6 0.06 -0.02 0.07 0.02 0.04 -0.06 -0.12 -0.02 0.02 13 1 -0.19 0.12 -0.15 -0.10 -0.02 0.08 0.24 -0.03 -0.04 14 1 0.17 -0.30 0.05 -0.29 0.20 -0.08 0.28 -0.06 0.08 15 1 0.11 -0.23 -0.05 0.12 -0.18 0.16 -0.32 0.48 -0.23 16 8 0.08 -0.01 -0.04 0.10 -0.03 -0.05 0.01 -0.01 -0.03 17 8 0.00 0.03 0.03 0.00 0.05 0.05 0.00 0.03 0.02 18 1 0.00 0.02 0.03 0.01 0.05 0.04 0.00 -0.01 0.00 19 8 -0.01 0.00 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.06 20 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1021.5864 1023.1913 1071.2556 Red. masses -- 3.1822 2.0125 2.7056 Frc consts -- 1.9567 1.2414 1.8293 IR Inten -- 2.8954 5.6917 5.9182 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.33 -0.07 -0.01 -0.10 -0.21 0.06 -0.26 -0.14 2 6 -0.08 -0.02 -0.07 -0.03 -0.04 0.05 -0.04 -0.08 -0.08 3 1 0.16 -0.28 -0.08 -0.02 0.30 0.11 0.11 -0.18 -0.08 4 1 0.03 0.29 0.25 0.06 -0.07 -0.19 0.05 0.07 0.02 5 6 -0.03 0.02 0.05 -0.02 0.02 -0.06 0.09 0.19 0.04 6 1 0.04 -0.11 0.03 -0.14 0.33 -0.02 0.08 0.29 0.07 7 6 0.04 0.00 0.00 0.02 -0.06 0.02 0.11 -0.03 0.02 8 1 -0.19 0.07 -0.06 0.23 -0.15 0.12 -0.33 0.07 -0.05 9 1 0.37 -0.09 0.06 -0.39 0.09 -0.04 0.14 -0.01 0.03 10 6 -0.04 0.00 -0.07 0.07 -0.04 0.13 0.05 -0.16 0.08 11 1 -0.26 0.04 -0.08 0.27 -0.09 0.15 -0.27 -0.12 0.09 12 6 0.01 -0.01 0.07 -0.04 0.05 -0.10 -0.03 0.14 0.00 13 1 -0.08 0.11 -0.14 -0.01 -0.06 0.12 -0.43 0.29 -0.19 14 1 0.20 -0.27 0.06 -0.29 0.32 -0.09 -0.13 -0.09 -0.05 15 1 0.00 -0.06 -0.12 -0.01 0.06 0.13 0.06 -0.18 -0.04 16 8 0.07 0.21 0.14 0.01 0.10 0.08 -0.09 -0.07 -0.01 17 8 -0.01 -0.18 -0.14 0.00 -0.08 -0.07 0.00 0.04 0.03 18 1 0.03 0.13 -0.01 0.02 0.05 -0.01 -0.02 -0.09 -0.03 19 8 0.00 0.01 0.03 0.01 -0.01 -0.06 0.00 0.01 -0.03 20 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1143.7687 1149.6629 1182.2531 Red. masses -- 2.0324 2.3532 2.1124 Frc consts -- 1.5665 1.8325 1.7396 IR Inten -- 27.3558 6.7393 40.3306 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.04 0.14 0.02 -0.14 -0.11 0.09 -0.33 -0.09 2 6 0.01 0.04 -0.03 -0.02 -0.05 -0.04 -0.12 0.03 0.00 3 1 0.00 -0.16 -0.06 0.06 -0.07 -0.03 0.25 0.05 0.07 4 1 -0.05 0.06 0.14 0.06 0.05 -0.03 0.10 0.38 0.18 5 6 -0.03 -0.09 0.09 0.05 0.15 -0.02 0.21 -0.06 0.03 6 1 -0.03 -0.33 0.04 0.10 0.39 0.04 0.32 -0.25 0.02 7 6 0.03 0.10 -0.10 0.06 -0.07 0.05 -0.06 -0.02 -0.09 8 1 -0.14 0.05 0.02 0.26 -0.08 0.04 -0.25 -0.07 0.04 9 1 0.18 0.22 -0.04 0.23 -0.08 0.09 -0.29 0.28 -0.08 10 6 -0.08 -0.02 0.15 -0.16 0.16 0.00 0.06 0.08 0.02 11 1 -0.34 -0.08 0.36 -0.32 0.13 0.11 0.22 0.06 0.02 12 6 0.08 0.01 -0.08 0.06 -0.13 -0.05 -0.02 -0.03 0.00 13 1 -0.11 -0.11 0.19 0.33 -0.34 0.29 0.13 -0.06 0.02 14 1 -0.32 0.23 -0.10 -0.05 0.19 -0.01 0.07 0.06 0.03 15 1 0.18 -0.20 0.27 0.05 0.00 0.21 -0.07 0.13 -0.01 16 8 0.03 0.02 -0.02 -0.05 -0.03 0.02 -0.08 -0.01 0.03 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.01 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.06 -0.03 19 8 0.02 -0.01 -0.07 0.01 -0.02 0.00 0.00 0.00 -0.02 20 8 -0.02 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 28 29 30 A A A Frequencies -- 1193.6780 1272.3532 1288.8070 Red. masses -- 2.2101 3.1171 2.0593 Frc consts -- 1.8554 2.9731 2.0153 IR Inten -- 2.2215 7.8515 8.0709 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.06 -0.20 -0.06 0.06 -0.14 0.05 -0.05 0.12 2 6 -0.05 -0.01 0.12 0.01 -0.03 0.07 -0.01 0.02 -0.05 3 1 0.05 0.46 0.23 -0.07 0.20 0.09 0.06 -0.14 -0.07 4 1 0.15 0.09 -0.14 0.06 -0.08 -0.15 -0.05 0.06 0.12 5 6 0.09 -0.08 -0.15 -0.03 0.04 -0.11 0.02 -0.04 0.08 6 1 0.11 -0.29 -0.20 0.17 -0.22 -0.13 -0.10 0.25 0.12 7 6 0.06 0.11 0.07 -0.05 -0.03 0.02 0.04 0.03 0.02 8 1 0.17 0.23 -0.16 -0.41 0.08 -0.08 0.49 -0.07 0.09 9 1 -0.07 -0.13 -0.02 0.60 -0.22 0.13 -0.58 0.11 -0.11 10 6 -0.10 -0.08 -0.06 0.04 0.04 0.04 -0.08 -0.07 -0.06 11 1 -0.41 -0.04 -0.05 0.11 -0.01 0.13 -0.05 0.06 -0.33 12 6 0.05 0.02 0.00 -0.02 0.00 0.00 0.02 0.01 0.01 13 1 -0.14 0.04 0.01 0.03 -0.01 0.00 -0.04 0.01 0.01 14 1 -0.10 -0.07 -0.03 0.07 0.01 0.02 -0.05 -0.09 -0.02 15 1 0.11 -0.18 0.03 -0.02 0.04 0.04 0.05 -0.09 -0.04 16 8 -0.06 0.01 0.03 0.00 0.00 0.02 -0.01 0.00 -0.01 17 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.04 -0.04 0.01 0.02 0.01 -0.01 -0.02 0.00 19 8 -0.01 -0.01 0.03 0.20 0.13 -0.06 0.14 0.10 0.02 20 8 0.02 0.02 -0.02 -0.20 -0.14 0.04 -0.11 -0.08 0.01 31 32 33 A A A Frequencies -- 1317.0819 1360.8650 1368.8923 Red. masses -- 1.2952 1.2315 1.2479 Frc consts -- 1.3238 1.3437 1.3778 IR Inten -- 1.3875 14.1933 0.8907 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.05 -0.01 0.00 0.05 0.07 -0.07 0.16 0.10 2 6 -0.01 0.02 0.00 0.01 0.01 -0.02 0.02 -0.01 -0.03 3 1 0.02 -0.05 -0.01 -0.01 0.01 -0.02 -0.03 0.09 -0.01 4 1 -0.03 -0.01 0.00 -0.02 0.04 0.09 0.03 0.11 0.14 5 6 0.01 0.01 -0.01 -0.01 -0.06 -0.02 -0.05 -0.06 -0.04 6 1 0.44 0.07 0.08 0.23 0.31 0.11 0.58 0.32 0.17 7 6 -0.09 0.02 -0.05 -0.02 0.02 0.03 0.00 0.03 -0.01 8 1 0.45 -0.15 0.11 0.11 0.03 -0.02 -0.07 0.02 0.01 9 1 0.42 -0.03 0.05 -0.13 -0.01 -0.01 0.03 -0.03 -0.01 10 6 -0.08 -0.05 0.01 0.04 0.04 -0.08 0.07 -0.03 0.05 11 1 0.51 -0.11 -0.04 -0.16 -0.35 0.76 -0.35 0.24 -0.35 12 6 0.04 0.05 0.01 -0.01 0.02 0.04 -0.01 -0.04 -0.02 13 1 -0.13 0.06 0.02 0.05 0.07 -0.08 -0.01 -0.03 -0.03 14 1 -0.08 -0.10 -0.03 0.09 -0.07 0.04 -0.04 0.15 0.00 15 1 0.10 -0.14 0.02 0.02 -0.09 -0.07 -0.07 0.15 0.01 16 8 -0.02 -0.01 0.02 -0.01 0.00 0.01 -0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 18 1 0.00 0.06 0.04 0.00 0.08 0.05 0.01 0.23 0.14 19 8 -0.01 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.01 20 8 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1389.3797 1408.7022 1417.1765 Red. masses -- 1.2523 1.2049 1.3005 Frc consts -- 1.4243 1.4087 1.5389 IR Inten -- 19.3698 37.1966 11.5281 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.09 0.21 0.09 -0.14 -0.15 -0.02 0.02 0.00 2 6 -0.01 0.00 -0.04 0.00 0.04 0.03 0.00 -0.01 0.00 3 1 0.08 0.13 0.01 -0.04 -0.21 -0.04 0.00 0.01 0.00 4 1 0.00 0.12 0.16 -0.06 -0.14 -0.13 0.01 0.01 0.01 5 6 0.04 -0.11 -0.03 -0.02 0.01 0.01 -0.01 0.01 0.01 6 1 -0.24 0.53 0.05 0.20 -0.09 0.03 0.08 -0.05 0.01 7 6 0.00 0.01 0.02 -0.05 0.02 -0.01 -0.02 0.01 -0.01 8 1 -0.29 0.10 -0.08 0.24 -0.08 0.09 0.08 -0.02 0.02 9 1 0.21 -0.09 0.04 0.02 -0.05 -0.01 0.00 0.01 0.00 10 6 -0.04 0.00 0.02 0.07 -0.01 0.00 0.05 -0.03 0.02 11 1 0.23 0.01 -0.07 -0.31 0.04 0.01 -0.15 0.05 -0.09 12 6 0.01 0.01 -0.01 0.00 -0.03 0.01 -0.10 0.09 -0.06 13 1 -0.04 -0.01 0.05 -0.03 0.05 -0.13 0.38 -0.19 0.33 14 1 -0.01 -0.04 -0.01 -0.06 0.16 0.02 0.47 -0.33 -0.02 15 1 0.02 -0.01 0.04 -0.06 0.11 -0.06 0.13 -0.41 0.31 16 8 0.01 0.01 0.03 0.03 0.00 0.04 0.01 0.00 0.01 17 8 -0.01 0.03 -0.01 -0.02 0.03 -0.01 0.00 0.01 0.00 18 1 -0.01 -0.48 -0.28 -0.02 -0.64 -0.38 0.00 -0.13 -0.08 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 -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 -- 1426.2024 1428.0034 1481.4657 Red. masses -- 1.3798 1.4942 1.0884 Frc consts -- 1.6537 1.7952 1.4074 IR Inten -- 8.8010 40.2677 2.1605 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 -0.35 -0.26 0.04 -0.04 -0.15 0.06 -0.09 -0.09 2 6 -0.01 0.13 0.06 0.03 0.02 0.02 0.02 0.01 0.00 3 1 -0.02 -0.49 -0.08 -0.20 -0.08 -0.04 -0.19 0.04 -0.03 4 1 -0.16 -0.28 -0.29 -0.09 -0.13 0.01 -0.11 -0.05 0.15 5 6 0.04 -0.09 -0.04 -0.10 0.01 -0.02 0.00 -0.01 0.00 6 1 -0.12 0.32 0.02 0.56 -0.09 0.08 -0.02 0.02 0.00 7 6 0.00 0.02 0.01 0.14 -0.04 0.00 -0.03 -0.06 0.03 8 1 -0.18 0.05 -0.01 -0.41 0.06 -0.05 0.21 0.27 -0.56 9 1 0.07 -0.11 0.00 -0.35 0.13 -0.08 0.13 0.59 0.19 10 6 0.00 0.00 0.01 -0.09 0.02 -0.02 0.02 -0.01 0.00 11 1 -0.03 0.04 -0.06 0.33 -0.05 0.01 -0.06 0.02 -0.03 12 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 13 1 0.02 -0.03 0.04 -0.01 -0.04 0.11 -0.08 -0.06 0.13 14 1 0.07 -0.02 0.00 -0.02 -0.15 -0.02 -0.06 -0.13 -0.03 15 1 0.01 -0.02 0.08 0.03 -0.04 -0.02 -0.04 0.11 -0.04 16 8 -0.03 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 17 8 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 18 1 0.01 0.25 0.15 -0.01 -0.20 -0.12 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.01 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 40 41 42 A A A Frequencies -- 1493.8378 1495.0286 1505.9089 Red. masses -- 1.0545 1.0527 1.0481 Frc consts -- 1.3864 1.3863 1.4003 IR Inten -- 2.9244 4.4194 7.2559 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.18 -0.19 0.18 -0.25 0.55 0.02 -0.03 0.04 2 6 0.00 -0.01 0.02 -0.03 0.02 -0.03 0.00 0.01 0.00 3 1 -0.04 -0.17 -0.03 0.47 0.21 0.11 0.03 0.01 0.01 4 1 0.18 0.17 -0.07 -0.20 -0.32 -0.19 -0.03 -0.04 -0.01 5 6 0.01 -0.01 0.01 -0.03 0.02 -0.02 0.00 -0.01 -0.01 6 1 -0.04 0.03 0.01 0.09 -0.06 -0.02 0.00 0.02 0.00 7 6 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 -0.07 0.12 -0.02 0.00 0.00 -0.04 0.04 -0.05 9 1 0.00 -0.14 -0.03 -0.01 0.00 0.00 0.05 0.04 0.02 10 6 0.04 0.02 0.00 0.02 0.01 0.00 0.00 0.00 0.03 11 1 -0.08 0.02 0.04 -0.07 0.01 0.02 -0.02 0.06 -0.07 12 6 0.03 0.03 0.00 0.01 0.01 -0.01 -0.02 0.02 0.04 13 1 -0.10 -0.20 0.45 -0.08 -0.09 0.20 0.57 0.01 -0.12 14 1 -0.32 -0.49 -0.13 -0.09 -0.20 -0.05 -0.38 0.07 -0.03 15 1 -0.09 0.22 -0.30 -0.05 0.13 -0.07 0.05 -0.41 -0.55 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 -0.01 0.00 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 43 44 45 A A A Frequencies -- 1509.9909 3046.2435 3058.6128 Red. masses -- 1.0600 1.0837 1.0367 Frc consts -- 1.4240 5.9248 5.7143 IR Inten -- 9.8015 12.3855 5.2720 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.30 -0.07 0.01 0.00 0.00 -0.10 -0.05 0.01 2 6 0.04 0.00 -0.03 0.00 0.00 0.01 0.00 0.01 0.01 3 1 -0.45 0.33 -0.03 0.02 0.03 -0.12 0.03 0.03 -0.15 4 1 -0.35 -0.16 0.50 -0.01 0.00 0.00 0.08 -0.06 0.04 5 6 0.04 0.01 -0.01 0.01 0.02 -0.08 0.00 0.00 -0.01 6 1 -0.08 -0.04 -0.04 -0.18 -0.20 0.92 -0.01 -0.01 0.06 7 6 -0.01 0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 8 1 -0.03 -0.11 0.21 0.00 0.03 0.02 -0.01 -0.10 -0.06 9 1 0.01 -0.23 -0.06 0.05 0.04 -0.22 -0.04 -0.03 0.17 10 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.02 0.00 0.00 0.02 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.02 13 1 -0.01 -0.04 0.09 0.00 -0.02 -0.01 0.08 0.53 0.29 14 1 -0.06 -0.09 -0.02 0.00 0.00 0.02 0.09 0.07 -0.54 15 1 -0.02 0.04 -0.06 0.02 0.01 0.00 -0.45 -0.16 0.06 16 8 -0.01 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 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.5641 3066.3660 3093.2769 Red. masses -- 1.0367 1.0612 1.0867 Frc consts -- 5.7179 5.8787 6.1265 IR Inten -- 13.0804 19.8421 6.8048 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 0.24 -0.04 0.07 0.04 -0.01 -0.03 -0.02 0.00 2 6 0.00 -0.03 -0.03 0.00 -0.01 0.00 0.01 0.00 -0.01 3 1 -0.11 -0.14 0.63 -0.01 -0.01 0.06 -0.01 -0.02 0.08 4 1 -0.36 0.29 -0.18 -0.06 0.05 -0.03 -0.03 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 -0.01 -0.02 0.06 -0.04 -0.04 0.20 0.01 0.01 -0.04 7 6 0.00 0.00 0.00 0.02 0.05 -0.04 0.00 0.01 0.02 8 1 0.01 0.04 0.03 -0.05 -0.45 -0.29 -0.02 -0.17 -0.10 9 1 0.02 0.01 -0.08 -0.17 -0.15 0.74 0.03 0.04 -0.16 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.03 11 1 -0.01 -0.05 -0.03 0.00 0.03 0.02 0.13 0.83 0.42 12 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 13 1 0.02 0.14 0.07 -0.02 -0.12 -0.06 -0.02 -0.10 -0.06 14 1 0.02 0.02 -0.13 -0.02 -0.01 0.10 0.02 0.01 -0.10 15 1 -0.11 -0.04 0.02 0.10 0.03 -0.01 -0.08 -0.03 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 49 50 51 A A A Frequencies -- 3120.5452 3138.1675 3139.2877 Red. masses -- 1.1009 1.1017 1.1019 Frc consts -- 6.3162 6.3925 6.3981 IR Inten -- 7.4304 20.7930 19.7847 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.44 -0.24 0.02 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.02 0.05 -0.07 0.01 -0.01 0.01 3 1 0.00 0.01 -0.02 -0.12 -0.14 0.68 0.02 0.02 -0.09 4 1 -0.04 0.03 -0.02 0.34 -0.26 0.15 -0.10 0.08 -0.05 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.02 0.08 -0.02 -0.02 0.11 0.00 0.00 0.00 7 6 0.00 -0.05 -0.07 0.00 0.00 -0.01 0.00 -0.01 -0.01 8 1 0.09 0.68 0.40 0.00 0.05 0.03 0.02 0.12 0.07 9 1 -0.11 -0.11 0.48 -0.01 -0.01 0.05 -0.02 -0.02 0.10 10 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 11 1 0.04 0.20 0.10 0.00 -0.01 -0.01 0.03 0.19 0.09 12 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.08 13 1 -0.02 -0.15 -0.08 0.01 0.09 0.05 0.08 0.54 0.28 14 1 0.03 0.02 -0.15 -0.02 -0.01 0.09 -0.12 -0.10 0.69 15 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3146.6551 3150.1146 3829.9976 Red. masses -- 1.1019 1.1029 1.0685 Frc consts -- 6.4283 6.4482 9.2349 IR Inten -- 13.9854 11.7527 39.3426 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 0.34 -0.06 0.07 0.04 -0.01 0.00 0.00 0.00 2 6 -0.09 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 4 1 0.51 -0.42 0.25 0.04 -0.03 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 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 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 0.06 0.03 0.01 0.09 0.04 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.07 -0.05 0.02 0.00 0.00 0.00 13 1 0.00 0.01 0.01 0.04 0.33 0.18 0.00 0.00 0.00 14 1 -0.01 -0.01 0.09 0.04 0.03 -0.32 0.00 0.00 0.00 15 1 -0.09 -0.03 0.01 0.80 0.26 -0.11 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 0.03 -0.02 0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 0.40 -0.74 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 -- 728.270522144.059992250.15114 X 0.99909 -0.03495 0.02431 Y 0.03412 0.99885 0.03358 Z -0.02546 -0.03272 0.99914 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11893 0.04040 0.03849 Rotational constants (GHZ): 2.47812 0.84174 0.80205 Zero-point vibrational energy 435466.2 (Joules/Mol) 104.07892 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 30.30 108.26 134.52 195.25 251.13 (Kelvin) 291.27 333.44 348.41 398.13 442.98 485.91 596.06 622.97 690.89 751.25 861.65 1161.75 1236.17 1306.24 1333.23 1378.30 1469.83 1472.14 1541.30 1645.63 1654.11 1701.00 1717.43 1830.63 1854.30 1894.98 1957.98 1969.53 1999.00 2026.81 2039.00 2051.98 2054.58 2131.50 2149.30 2151.01 2166.66 2172.54 4382.86 4400.66 4402.02 4411.81 4450.53 4489.76 4515.12 4516.73 4527.33 4532.31 5510.51 Zero-point correction= 0.165860 (Hartree/Particle) Thermal correction to Energy= 0.176943 Thermal correction to Enthalpy= 0.177887 Thermal correction to Gibbs Free Energy= 0.127575 Sum of electronic and zero-point Energies= -497.699984 Sum of electronic and thermal Energies= -497.688901 Sum of electronic and thermal Enthalpies= -497.687957 Sum of electronic and thermal Free Energies= -497.738269 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.034 38.483 105.891 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.642 Vibrational 109.256 32.521 34.257 Vibration 1 0.593 1.985 6.532 Vibration 2 0.599 1.966 4.011 Vibration 3 0.603 1.954 3.586 Vibration 4 0.614 1.918 2.864 Vibration 5 0.627 1.874 2.386 Vibration 6 0.639 1.836 2.111 Vibration 7 0.653 1.792 1.865 Vibration 8 0.658 1.776 1.787 Vibration 9 0.678 1.716 1.554 Vibration 10 0.698 1.659 1.374 Vibration 11 0.718 1.600 1.223 Vibration 12 0.778 1.439 0.912 Vibration 13 0.794 1.398 0.849 Vibration 14 0.837 1.294 0.710 Vibration 15 0.877 1.201 0.605 Vibration 16 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.208729D-58 -58.680417 -135.116653 Total V=0 0.407261D+18 17.609872 40.548230 Vib (Bot) 0.252094D-72 -72.598437 -167.164078 Vib (Bot) 1 0.983523D+01 0.992784 2.285971 Vib (Bot) 2 0.273893D+01 0.437582 1.007569 Vib (Bot) 3 0.219769D+01 0.341966 0.787406 Vib (Bot) 4 0.150005D+01 0.176107 0.405501 Vib (Bot) 5 0.115284D+01 0.061768 0.142227 Vib (Bot) 6 0.984032D+00 -0.006991 -0.016097 Vib (Bot) 7 0.849224D+00 -0.070978 -0.163432 Vib (Bot) 8 0.808937D+00 -0.092085 -0.212034 Vib (Bot) 9 0.695995D+00 -0.157394 -0.362413 Vib (Bot) 10 0.614918D+00 -0.211183 -0.486267 Vib (Bot) 11 0.550604D+00 -0.259160 -0.596739 Vib (Bot) 12 0.425680D+00 -0.370917 -0.854068 Vib (Bot) 13 0.401473D+00 -0.396344 -0.912615 Vib (Bot) 14 0.348230D+00 -0.458134 -1.054892 Vib (Bot) 15 0.308530D+00 -0.510703 -1.175936 Vib (Bot) 16 0.249621D+00 -0.602720 -1.387813 Vib (V=0) 0.491872D+04 3.691852 8.500804 Vib (V=0) 1 0.103479D+02 1.014853 2.336787 Vib (V=0) 2 0.328420D+01 0.516429 1.189123 Vib (V=0) 3 0.275385D+01 0.439940 1.013000 Vib (V=0) 4 0.208119D+01 0.318312 0.732940 Vib (V=0) 5 0.175660D+01 0.244672 0.563378 Vib (V=0) 6 0.160377D+01 0.205143 0.472360 Vib (V=0) 7 0.148549D+01 0.171868 0.395742 Vib (V=0) 8 0.145099D+01 0.161664 0.372245 Vib (V=0) 9 0.135698D+01 0.132572 0.305259 Vib (V=0) 10 0.129254D+01 0.111445 0.256611 Vib (V=0) 11 0.124375D+01 0.094733 0.218132 Vib (V=0) 12 0.115666D+01 0.063206 0.145537 Vib (V=0) 13 0.114123D+01 0.057375 0.132110 Vib (V=0) 14 0.110931D+01 0.045055 0.103742 Vib (V=0) 15 0.108753D+01 0.036441 0.083909 Vib (V=0) 16 0.105885D+01 0.024833 0.057181 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.670992D+06 5.826717 13.416512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000983 0.000001054 -0.000000259 2 6 -0.000002492 0.000001736 0.000003956 3 1 -0.000001686 0.000001131 -0.000001620 4 1 -0.000001440 -0.000000565 0.000000150 5 6 -0.000008178 -0.000001105 0.000000214 6 1 0.000001307 -0.000000573 0.000002663 7 6 0.000011886 -0.000002092 0.000000910 8 1 -0.000002705 0.000002187 -0.000000345 9 1 -0.000000977 0.000000311 -0.000002781 10 6 -0.000018438 0.000003341 -0.000025134 11 1 0.000003193 -0.000000670 0.000002410 12 6 -0.000000547 -0.000003774 0.000004697 13 1 0.000000967 0.000000581 0.000001459 14 1 -0.000000176 0.000001349 -0.000001638 15 1 0.000001596 -0.000002111 -0.000000155 16 8 0.000005806 0.000006481 0.000001687 17 8 0.000005432 -0.000003634 -0.000010464 18 1 -0.000004210 -0.000001134 0.000006779 19 8 0.000012697 -0.000002186 0.000017118 20 8 -0.000003019 -0.000000327 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025134 RMS 0.000005910 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019263 RMS 0.000002944 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 --- 0.00055 0.00192 0.00255 0.00349 0.00382 Eigenvalues --- 0.00691 0.01155 0.03356 0.03692 0.03774 Eigenvalues --- 0.04113 0.04418 0.04432 0.04505 0.04607 Eigenvalues --- 0.05427 0.05590 0.06783 0.06977 0.07469 Eigenvalues --- 0.11090 0.12385 0.12503 0.13097 0.13346 Eigenvalues --- 0.14346 0.14420 0.17594 0.18086 0.18146 Eigenvalues --- 0.19065 0.19673 0.21684 0.24445 0.27140 Eigenvalues --- 0.28762 0.30259 0.30793 0.31877 0.32839 Eigenvalues --- 0.33635 0.33857 0.34102 0.34204 0.34369 Eigenvalues --- 0.34435 0.34572 0.34728 0.34977 0.35016 Eigenvalues --- 0.35465 0.43778 0.52591 0.53782 Angle between quadratic step and forces= 77.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034078 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 R2 2.06058 0.00000 0.00000 0.00001 0.00001 2.06059 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.86606 0.00000 0.00000 -0.00001 -0.00001 2.86604 R5 2.06694 0.00000 0.00000 0.00001 0.00001 2.06695 R6 2.88354 0.00000 0.00000 0.00002 0.00002 2.88356 R7 2.69528 -0.00001 0.00000 -0.00002 -0.00002 2.69526 R8 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 R9 2.06394 0.00000 0.00000 0.00001 0.00001 2.06395 R10 2.86463 -0.00001 0.00000 -0.00004 -0.00004 2.86460 R11 2.05986 0.00000 0.00000 -0.00001 -0.00001 2.05985 R12 2.86014 0.00000 0.00000 -0.00001 -0.00001 2.86013 R13 2.76274 0.00002 0.00000 0.00010 0.00010 2.76284 R14 2.05977 0.00000 0.00000 0.00000 0.00000 2.05978 R15 2.05907 0.00000 0.00000 0.00001 0.00001 2.05907 R16 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R17 2.69091 -0.00001 0.00000 -0.00002 -0.00002 2.69089 R18 1.81871 0.00001 0.00000 0.00002 0.00002 1.81872 R19 2.45620 0.00000 0.00000 -0.00001 -0.00001 2.45619 A1 1.89686 0.00000 0.00000 0.00000 0.00000 1.89686 A2 1.88533 0.00000 0.00000 0.00001 0.00001 1.88535 A3 1.92546 0.00000 0.00000 -0.00001 -0.00001 1.92544 A4 1.89611 0.00000 0.00000 0.00000 0.00000 1.89610 A5 1.93312 0.00000 0.00000 -0.00001 -0.00001 1.93310 A6 1.92589 0.00000 0.00000 0.00002 0.00002 1.92591 A7 1.91757 0.00000 0.00000 0.00000 0.00000 1.91757 A8 1.98737 0.00000 0.00000 0.00000 0.00000 1.98737 A9 1.82371 0.00000 0.00000 0.00001 0.00001 1.82371 A10 1.91678 0.00000 0.00000 0.00000 0.00000 1.91678 A11 1.89209 0.00000 0.00000 0.00002 0.00002 1.89211 A12 1.92248 0.00000 0.00000 -0.00003 -0.00003 1.92245 A13 1.89921 0.00000 0.00000 -0.00003 -0.00003 1.89918 A14 1.89538 0.00000 0.00000 -0.00002 -0.00002 1.89536 A15 2.00743 0.00000 0.00000 0.00003 0.00003 2.00746 A16 1.87091 0.00000 0.00000 -0.00002 -0.00002 1.87089 A17 1.90120 0.00000 0.00000 0.00005 0.00005 1.90126 A18 1.88513 0.00000 0.00000 -0.00002 -0.00002 1.88511 A19 1.95331 0.00000 0.00000 0.00003 0.00003 1.95334 A20 1.97862 0.00000 0.00000 0.00003 0.00003 1.97864 A21 1.85321 0.00000 0.00000 0.00005 0.00005 1.85326 A22 1.92513 0.00000 0.00000 0.00002 0.00002 1.92515 A23 1.84170 0.00000 0.00000 -0.00005 -0.00005 1.84165 A24 1.90475 -0.00001 0.00000 -0.00010 -0.00010 1.90465 A25 1.93063 0.00000 0.00000 -0.00003 -0.00003 1.93060 A26 1.91399 0.00000 0.00000 0.00004 0.00004 1.91403 A27 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A28 1.89429 0.00000 0.00000 -0.00001 -0.00001 1.89428 A29 1.90457 0.00000 0.00000 -0.00001 -0.00001 1.90456 A30 1.89506 0.00000 0.00000 0.00001 0.00001 1.89507 A31 1.89541 0.00000 0.00000 0.00000 0.00000 1.89542 A32 1.76916 0.00000 0.00000 0.00001 0.00001 1.76917 A33 1.95612 0.00000 0.00000 -0.00001 -0.00001 1.95611 D1 -1.01900 0.00000 0.00000 -0.00024 -0.00024 -1.01924 D2 1.13921 0.00000 0.00000 -0.00024 -0.00024 1.13897 D3 -3.04563 0.00000 0.00000 -0.00026 -0.00026 -3.04589 D4 -3.11995 0.00000 0.00000 -0.00022 -0.00022 -3.12017 D5 -0.96174 0.00000 0.00000 -0.00022 -0.00022 -0.96196 D6 1.13661 0.00000 0.00000 -0.00024 -0.00024 1.13637 D7 1.06295 0.00000 0.00000 -0.00022 -0.00022 1.06273 D8 -3.06203 0.00000 0.00000 -0.00022 -0.00022 -3.06225 D9 -0.96368 0.00000 0.00000 -0.00024 -0.00024 -0.96392 D10 3.01760 0.00000 0.00000 0.00002 0.00002 3.01762 D11 0.98655 0.00000 0.00000 0.00006 0.00006 0.98661 D12 -1.12761 0.00000 0.00000 0.00009 0.00009 -1.12753 D13 -1.10695 0.00000 0.00000 0.00002 0.00002 -1.10693 D14 -3.13800 0.00000 0.00000 0.00007 0.00007 -3.13794 D15 1.03102 0.00000 0.00000 0.00009 0.00009 1.03111 D16 0.97576 0.00000 0.00000 0.00002 0.00002 0.97578 D17 -1.05529 0.00000 0.00000 0.00007 0.00007 -1.05522 D18 3.11373 0.00000 0.00000 0.00009 0.00009 3.11382 D19 2.99980 0.00000 0.00000 -0.00006 -0.00006 2.99974 D20 0.95553 0.00000 0.00000 -0.00007 -0.00007 0.95546 D21 -1.14215 0.00000 0.00000 -0.00006 -0.00006 -1.14221 D22 0.94118 0.00000 0.00000 0.00032 0.00032 0.94150 D23 3.13221 0.00000 0.00000 0.00040 0.00040 3.13261 D24 -1.05986 0.00000 0.00000 0.00033 0.00033 -1.05953 D25 3.07807 0.00000 0.00000 0.00035 0.00035 3.07842 D26 -1.01408 0.00000 0.00000 0.00043 0.00043 -1.01365 D27 1.07704 0.00000 0.00000 0.00035 0.00035 1.07739 D28 -1.17856 0.00000 0.00000 0.00034 0.00034 -1.17822 D29 1.01247 0.00000 0.00000 0.00042 0.00042 1.01289 D30 3.10359 0.00000 0.00000 0.00035 0.00035 3.10394 D31 0.96432 0.00000 0.00000 0.00035 0.00035 0.96467 D32 -1.12442 0.00000 0.00000 0.00035 0.00035 -1.12407 D33 3.07278 0.00000 0.00000 0.00032 0.00032 3.07310 D34 -3.11284 0.00000 0.00000 0.00043 0.00043 -3.11240 D35 1.08160 0.00000 0.00000 0.00044 0.00044 1.08204 D36 -1.00438 0.00000 0.00000 0.00040 0.00040 -1.00398 D37 -1.09715 0.00000 0.00000 0.00033 0.00033 -1.09682 D38 3.09729 0.00000 0.00000 0.00034 0.00034 3.09763 D39 1.01130 0.00000 0.00000 0.00030 0.00030 1.01161 D40 2.83424 0.00000 0.00000 -0.00035 -0.00035 2.83389 D41 0.75829 0.00000 0.00000 -0.00039 -0.00039 0.75789 D42 -1.31033 0.00000 0.00000 -0.00035 -0.00035 -1.31067 D43 -1.83339 0.00000 0.00000 -0.00004 -0.00004 -1.83342 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001417 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-5.948364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5167 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0938 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5259 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4263 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0922 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5159 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5135 -DE/DX = 0.0 ! ! R13 R(10,19) 1.462 -DE/DX = 0.0 ! ! R14 R(12,13) 1.09 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0883 -DE/DX = 0.0 ! ! R17 R(16,17) 1.424 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2998 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6824 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.0217 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3205 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6389 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7596 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3454 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.8686 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.8678 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.4908 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.8237 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.4086 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.1497 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8165 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.5973 -DE/DX = 0.0 ! ! A15 A(5,7,10) 115.0173 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.195 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9309 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.01 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.9164 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.3664 -DE/DX = 0.0 ! ! A21 A(7,10,19) 106.1812 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3016 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.5214 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1343 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6167 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6636 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2753 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.535 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.1237 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.5791 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.5991 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.3654 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0773 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.3843 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.272 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.5015 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.76 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.1037 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.1228 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.9024 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.4413 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -55.2148 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 172.8959 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 56.5251 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -64.6075 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -63.4235 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -179.7943 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 59.0731 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 55.9069 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -60.4639 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 178.4035 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.8757 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.7477 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.4405 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 53.9254 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 179.4622 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -60.7253 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 176.3606 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -58.1027 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) 61.7098 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -67.5268 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 58.01 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 177.8225 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 55.2517 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.4246 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 176.0572 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -178.3524 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 61.9713 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -57.5469 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -62.862 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 177.4617 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 57.9435 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 162.3903 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 43.4467 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -75.0762 -DE/DX = 0.0 ! ! 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LONDON, 1891 Job cpu time: 2 days 14 hours 26 minutes 14.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 21:07:10 2017.