Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224567/Gau-116031.inp" -scrdir="/scratch/7224567/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 116040. 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-r011.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 2.17141 2.23097 1.01484 6 2.36924 1.47468 0.24588 1 2.37253 1.96913 -0.73284 1 3.36214 1.05567 0.43462 6 1.30873 0.37802 0.29547 1 1.31819 -0.105 1.28106 6 -0.09551 0.90475 -0.02204 1 -0.08458 1.39403 -1.00394 1 -0.33765 1.67734 0.71926 6 -1.19481 -0.1598 -0.01016 1 -1.07652 -0.86203 -0.83834 6 -1.38323 -0.90028 1.3055 1 -1.48341 -0.20119 2.14444 1 -0.52795 -1.55776 1.49368 1 -2.28236 -1.52157 1.25476 8 1.54262 -0.64654 -0.68836 8 2.71293 -1.4044 -0.25913 1 3.27387 -1.32073 -1.05101 8 -2.4259 0.60795 -0.31213 8 -3.42116 -0.1749 -0.69093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0966 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0941 estimate D2E/DX2 ! ! R4 R(2,5) 1.5264 estimate D2E/DX2 ! ! R5 R(5,6) 1.0976 estimate D2E/DX2 ! ! R6 R(5,7) 1.533 estimate D2E/DX2 ! ! R7 R(5,16) 1.4396 estimate D2E/DX2 ! ! R8 R(7,8) 1.0971 estimate D2E/DX2 ! ! R9 R(7,9) 1.0977 estimate D2E/DX2 ! ! R10 R(7,10) 1.5303 estimate D2E/DX2 ! ! R11 R(10,11) 1.0923 estimate D2E/DX2 ! ! R12 R(10,12) 1.5214 estimate D2E/DX2 ! ! R13 R(10,19) 1.482 estimate D2E/DX2 ! ! R14 R(12,13) 1.0966 estimate D2E/DX2 ! ! R15 R(12,14) 1.0951 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4588 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.3217 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.388 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.8712 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.3288 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9012 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7974 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4737 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.8377 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.5097 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.1022 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.186 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.4015 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.5849 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.2369 estimate D2E/DX2 ! ! A14 A(5,7,9) 107.6982 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.6696 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.0205 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.9254 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.0191 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.3186 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.737 estimate D2E/DX2 ! ! A21 A(7,10,19) 103.5786 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.8662 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5775 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9941 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.2598 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.1263 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.7574 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.8229 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.809 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9917 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.3966 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.2627 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1533 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.8895 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.2443 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.2075 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.9268 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.793 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.7552 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.2969 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.5693 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -60.0211 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 56.4107 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -59.4879 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 178.9786 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 179.3494 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 63.4508 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -58.0827 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -65.5057 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 178.5957 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 57.0622 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 71.0531 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.6852 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.7635 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -68.169 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 59.6076 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 178.8258 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 54.567 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -177.6564 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -58.4382 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 171.0222 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -61.2012 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 58.017 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 50.9086 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -69.8421 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 171.3959 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 178.9095 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 58.1588 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -60.6032 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -65.2958 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 173.9535 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 55.1915 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 163.2743 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 46.1706 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -72.9744 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -124.7172 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 2.171414 2.230971 1.014844 2 6 0 2.369238 1.474675 0.245879 3 1 0 2.372534 1.969131 -0.732844 4 1 0 3.362138 1.055675 0.434622 5 6 0 1.308728 0.378022 0.295469 6 1 0 1.318187 -0.105001 1.281060 7 6 0 -0.095510 0.904751 -0.022042 8 1 0 -0.084584 1.394027 -1.003944 9 1 0 -0.337653 1.677335 0.719264 10 6 0 -1.194814 -0.159795 -0.010158 11 1 0 -1.076520 -0.862027 -0.838342 12 6 0 -1.383227 -0.900276 1.305504 13 1 0 -1.483412 -0.201185 2.144444 14 1 0 -0.527954 -1.557759 1.493680 15 1 0 -2.282365 -1.521567 1.254755 16 8 0 1.542617 -0.646541 -0.688364 17 8 0 2.712925 -1.404400 -0.259127 18 1 0 3.273871 -1.320728 -1.051014 19 8 0 -2.425901 0.607953 -0.312130 20 8 0 -3.421158 -0.174903 -0.690934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096551 0.000000 3 H 1.778601 1.096538 0.000000 4 H 1.770820 1.094091 1.782328 0.000000 5 C 2.166829 1.526364 2.172726 2.166811 0.000000 6 H 2.501126 2.161408 3.077252 2.498272 1.097629 7 C 2.823639 2.543930 2.780177 3.490938 1.533017 8 H 3.140940 2.754960 2.538044 3.750180 2.159180 9 H 2.586368 2.755435 3.088507 3.762437 2.139717 10 C 4.254161 3.929315 4.216702 4.737194 2.578833 11 H 4.852835 4.302204 4.463469 4.999970 2.917646 12 C 4.746016 4.565544 5.147242 5.206022 3.146560 13 H 4.533115 4.610419 5.278009 5.289853 3.398564 14 H 4.676574 4.375658 5.080275 4.804629 2.925125 15 H 5.828829 5.624296 6.148464 6.259010 4.174280 16 O 3.402408 2.460827 2.744537 2.733001 1.439570 17 O 3.890008 2.943166 3.423592 2.637183 2.335888 18 H 4.254145 3.211630 3.425903 2.803961 2.925843 19 O 5.052757 4.904685 5.005475 5.853161 3.790712 20 O 6.322560 6.093227 6.177824 6.985292 4.863182 6 7 8 9 10 6 H 0.000000 7 C 2.171684 0.000000 8 H 3.071823 1.097106 0.000000 9 H 2.496826 1.097749 1.764583 0.000000 10 C 2.825849 1.530317 2.152808 2.154490 0.000000 11 H 3.286271 2.179502 2.470049 3.069270 1.092251 12 C 2.816149 2.584321 3.504832 2.842707 1.521439 13 H 2.933196 2.800541 3.796547 2.621591 2.174238 14 H 2.358803 2.923761 3.892010 3.331932 2.158827 15 H 3.869280 3.507073 4.293326 3.781750 2.153415 16 O 2.054815 2.352435 2.628934 3.304123 2.861890 17 O 2.450695 3.643583 4.026413 4.445263 4.108704 18 H 3.277386 4.167046 4.318719 5.016510 4.732895 19 O 4.130951 2.367058 2.564817 2.562837 1.481958 20 O 5.133716 3.559916 3.700303 3.863605 2.328152 11 12 13 14 15 11 H 0.000000 12 C 2.166012 0.000000 13 H 3.082091 1.096625 0.000000 14 H 2.494653 1.095074 1.782326 0.000000 15 H 2.504019 1.094087 1.781371 1.770975 0.000000 16 O 2.632263 3.549712 4.168932 3.143072 4.378569 17 O 3.871634 4.413691 4.983385 3.687702 5.220966 18 H 4.379673 5.236270 5.839184 4.580996 6.019025 19 O 2.063630 2.445131 2.752771 3.399038 2.647751 20 O 2.447692 2.943653 3.434373 3.880136 2.626035 16 17 18 19 20 16 O 0.000000 17 O 1.458840 0.000000 18 H 1.892956 0.974036 0.000000 19 O 4.179048 5.519049 6.062439 0.000000 20 O 4.986132 6.270972 6.801910 1.321701 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 2.171414 2.230971 1.014844 2 6 0 2.369238 1.474675 0.245879 3 1 0 2.372534 1.969131 -0.732844 4 1 0 3.362138 1.055675 0.434622 5 6 0 1.308728 0.378022 0.295469 6 1 0 1.318187 -0.105001 1.281060 7 6 0 -0.095510 0.904751 -0.022042 8 1 0 -0.084584 1.394027 -1.003944 9 1 0 -0.337653 1.677335 0.719264 10 6 0 -1.194814 -0.159795 -0.010158 11 1 0 -1.076520 -0.862027 -0.838342 12 6 0 -1.383227 -0.900276 1.305504 13 1 0 -1.483412 -0.201185 2.144444 14 1 0 -0.527954 -1.557759 1.493680 15 1 0 -2.282365 -1.521567 1.254755 16 8 0 1.542617 -0.646541 -0.688364 17 8 0 2.712925 -1.404400 -0.259127 18 1 0 3.273871 -1.320728 -1.051014 19 8 0 -2.425901 0.607953 -0.312130 20 8 0 -3.421158 -0.174903 -0.690934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9873551 0.7613316 0.6991514 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 485.8027876870 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 = 485.7910325828 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.62D-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) = -497.864042608 A.U. after 19 cycles NFock= 19 Conv=0.95D-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 -- -19.36699 -19.32402 -19.32135 -19.32054 -10.36097 Alpha occ. eigenvalues -- -10.35956 -10.30915 -10.29087 -10.29068 -1.28743 Alpha occ. eigenvalues -- -1.22989 -1.03313 -0.98666 -0.88796 -0.85220 Alpha occ. eigenvalues -- -0.80429 -0.71933 -0.68241 -0.64199 -0.61387 Alpha occ. eigenvalues -- -0.59044 -0.58481 -0.57281 -0.54897 -0.53311 Alpha occ. eigenvalues -- -0.52014 -0.49566 -0.48847 -0.47790 -0.47424 Alpha occ. eigenvalues -- -0.44979 -0.44608 -0.43401 -0.41230 -0.36631 Alpha occ. eigenvalues -- -0.36479 -0.35994 Alpha virt. eigenvalues -- 0.02588 0.03403 0.03683 0.04181 0.05313 Alpha virt. eigenvalues -- 0.05565 0.05831 0.06288 0.06601 0.07501 Alpha virt. eigenvalues -- 0.08135 0.08563 0.10677 0.10899 0.11270 Alpha virt. eigenvalues -- 0.11594 0.11778 0.12428 0.12715 0.13201 Alpha virt. eigenvalues -- 0.13296 0.13806 0.13917 0.14484 0.15016 Alpha virt. eigenvalues -- 0.15461 0.15761 0.16142 0.16795 0.17130 Alpha virt. eigenvalues -- 0.18023 0.18421 0.19543 0.19710 0.20221 Alpha virt. eigenvalues -- 0.21152 0.21208 0.22088 0.22254 0.22799 Alpha virt. eigenvalues -- 0.23474 0.24073 0.24413 0.24979 0.25347 Alpha virt. eigenvalues -- 0.25793 0.25938 0.26214 0.26725 0.26936 Alpha virt. eigenvalues -- 0.28544 0.28841 0.29102 0.29915 0.30109 Alpha virt. eigenvalues -- 0.30839 0.31521 0.32347 0.32634 0.32784 Alpha virt. eigenvalues -- 0.33038 0.33897 0.34270 0.34648 0.35173 Alpha virt. eigenvalues -- 0.36104 0.36190 0.36799 0.37369 0.37567 Alpha virt. eigenvalues -- 0.37998 0.38347 0.39468 0.39648 0.39894 Alpha virt. eigenvalues -- 0.39934 0.40785 0.41096 0.41269 0.42429 Alpha virt. eigenvalues -- 0.42927 0.43163 0.43576 0.44057 0.44479 Alpha virt. eigenvalues -- 0.44913 0.45209 0.45945 0.46262 0.46445 Alpha virt. eigenvalues -- 0.46618 0.47559 0.47727 0.48542 0.49539 Alpha virt. eigenvalues -- 0.50087 0.50944 0.51108 0.51986 0.52904 Alpha virt. eigenvalues -- 0.53236 0.54058 0.54167 0.54551 0.55150 Alpha virt. eigenvalues -- 0.56167 0.56438 0.57598 0.57978 0.59058 Alpha virt. eigenvalues -- 0.59187 0.60103 0.60270 0.61011 0.61282 Alpha virt. eigenvalues -- 0.62303 0.63150 0.63895 0.64575 0.64933 Alpha virt. eigenvalues -- 0.65618 0.66761 0.66942 0.68364 0.68991 Alpha virt. eigenvalues -- 0.69142 0.70070 0.70826 0.72269 0.72373 Alpha virt. eigenvalues -- 0.73438 0.73736 0.74736 0.75637 0.75877 Alpha virt. eigenvalues -- 0.76706 0.77539 0.77758 0.78616 0.78968 Alpha virt. eigenvalues -- 0.79623 0.79916 0.81212 0.82491 0.82698 Alpha virt. eigenvalues -- 0.82891 0.84280 0.85054 0.85222 0.85337 Alpha virt. eigenvalues -- 0.85855 0.86496 0.87149 0.87877 0.88210 Alpha virt. eigenvalues -- 0.88832 0.89187 0.89745 0.91227 0.91680 Alpha virt. eigenvalues -- 0.92421 0.92782 0.93173 0.93876 0.94569 Alpha virt. eigenvalues -- 0.94758 0.95292 0.95679 0.96867 0.97338 Alpha virt. eigenvalues -- 0.97992 0.98063 0.98991 0.99496 1.00272 Alpha virt. eigenvalues -- 1.00782 1.00954 1.01875 1.02876 1.02919 Alpha virt. eigenvalues -- 1.04077 1.04559 1.04888 1.06686 1.06983 Alpha virt. eigenvalues -- 1.07986 1.08430 1.09135 1.09501 1.09939 Alpha virt. eigenvalues -- 1.11165 1.11402 1.12648 1.13312 1.13997 Alpha virt. eigenvalues -- 1.14908 1.15251 1.15608 1.17074 1.17406 Alpha virt. eigenvalues -- 1.17615 1.18017 1.19472 1.19764 1.21254 Alpha virt. eigenvalues -- 1.21359 1.22219 1.22511 1.23409 1.24400 Alpha virt. eigenvalues -- 1.25179 1.26613 1.27546 1.28627 1.29794 Alpha virt. eigenvalues -- 1.30357 1.31205 1.31395 1.32898 1.33935 Alpha virt. eigenvalues -- 1.34392 1.35199 1.36115 1.37840 1.38547 Alpha virt. eigenvalues -- 1.39198 1.39864 1.40291 1.40770 1.41044 Alpha virt. eigenvalues -- 1.41644 1.41971 1.43810 1.44251 1.45481 Alpha virt. eigenvalues -- 1.46576 1.47183 1.48186 1.48329 1.48979 Alpha virt. eigenvalues -- 1.50681 1.51457 1.52032 1.53168 1.53847 Alpha virt. eigenvalues -- 1.54196 1.54613 1.55731 1.57265 1.57667 Alpha virt. eigenvalues -- 1.57964 1.58115 1.59189 1.59676 1.60184 Alpha virt. eigenvalues -- 1.61228 1.61864 1.61951 1.63504 1.63809 Alpha virt. eigenvalues -- 1.64042 1.65906 1.65916 1.66500 1.67217 Alpha virt. eigenvalues -- 1.67796 1.68741 1.70350 1.70933 1.71860 Alpha virt. eigenvalues -- 1.72541 1.73429 1.73889 1.74559 1.75030 Alpha virt. eigenvalues -- 1.76172 1.77751 1.78286 1.78787 1.79281 Alpha virt. eigenvalues -- 1.80681 1.81534 1.82306 1.83246 1.83996 Alpha virt. eigenvalues -- 1.84999 1.85914 1.86776 1.87686 1.89312 Alpha virt. eigenvalues -- 1.90472 1.90845 1.91498 1.92379 1.93588 Alpha virt. eigenvalues -- 1.94507 1.96271 1.97355 1.98235 1.98404 Alpha virt. eigenvalues -- 1.99614 2.01664 2.02296 2.03254 2.04597 Alpha virt. eigenvalues -- 2.05646 2.06500 2.07668 2.08841 2.09844 Alpha virt. eigenvalues -- 2.10199 2.11064 2.11766 2.12592 2.13203 Alpha virt. eigenvalues -- 2.14760 2.15234 2.15678 2.17071 2.18048 Alpha virt. eigenvalues -- 2.18913 2.19996 2.20916 2.21253 2.22341 Alpha virt. eigenvalues -- 2.24214 2.24393 2.25681 2.26330 2.28664 Alpha virt. eigenvalues -- 2.29936 2.31927 2.32943 2.33052 2.35832 Alpha virt. eigenvalues -- 2.36448 2.37461 2.38283 2.39989 2.40962 Alpha virt. eigenvalues -- 2.41730 2.43321 2.43972 2.45138 2.45755 Alpha virt. eigenvalues -- 2.47371 2.48424 2.48714 2.51007 2.52632 Alpha virt. eigenvalues -- 2.52969 2.55290 2.58283 2.59300 2.62419 Alpha virt. eigenvalues -- 2.64082 2.66262 2.66937 2.69269 2.70779 Alpha virt. eigenvalues -- 2.71994 2.74058 2.74572 2.76264 2.77785 Alpha virt. eigenvalues -- 2.79452 2.81538 2.83261 2.85199 2.89104 Alpha virt. eigenvalues -- 2.90847 2.91470 2.92185 2.93435 2.95250 Alpha virt. eigenvalues -- 2.98640 2.99966 3.00669 3.04488 3.06472 Alpha virt. eigenvalues -- 3.09848 3.11419 3.14199 3.17783 3.19736 Alpha virt. eigenvalues -- 3.20535 3.22074 3.23442 3.25199 3.26803 Alpha virt. eigenvalues -- 3.29401 3.30366 3.30748 3.32435 3.33509 Alpha virt. eigenvalues -- 3.35741 3.38166 3.38657 3.39677 3.40363 Alpha virt. eigenvalues -- 3.43320 3.43720 3.44588 3.47202 3.47816 Alpha virt. eigenvalues -- 3.48389 3.49220 3.50857 3.52400 3.54099 Alpha virt. eigenvalues -- 3.54920 3.55966 3.56670 3.59234 3.60392 Alpha virt. eigenvalues -- 3.61892 3.63152 3.64723 3.66020 3.66237 Alpha virt. eigenvalues -- 3.67948 3.70002 3.70477 3.71323 3.72421 Alpha virt. eigenvalues -- 3.73949 3.75117 3.75335 3.76439 3.77582 Alpha virt. eigenvalues -- 3.78698 3.81611 3.83212 3.83845 3.84548 Alpha virt. eigenvalues -- 3.86238 3.87902 3.89057 3.90353 3.91430 Alpha virt. eigenvalues -- 3.92829 3.94251 3.96199 3.98158 3.98616 Alpha virt. eigenvalues -- 3.99863 4.02071 4.02318 4.03150 4.04598 Alpha virt. eigenvalues -- 4.06177 4.07457 4.07900 4.08258 4.09897 Alpha virt. eigenvalues -- 4.11599 4.14121 4.15477 4.16103 4.17114 Alpha virt. eigenvalues -- 4.19172 4.20358 4.21689 4.22288 4.23963 Alpha virt. eigenvalues -- 4.26464 4.28253 4.30827 4.31290 4.33223 Alpha virt. eigenvalues -- 4.34127 4.34921 4.36347 4.36673 4.41503 Alpha virt. eigenvalues -- 4.42151 4.44313 4.45197 4.46188 4.46925 Alpha virt. eigenvalues -- 4.48707 4.50278 4.51897 4.53503 4.55539 Alpha virt. eigenvalues -- 4.55820 4.57444 4.60290 4.60759 4.61194 Alpha virt. eigenvalues -- 4.62790 4.64110 4.65049 4.66368 4.68062 Alpha virt. eigenvalues -- 4.69794 4.70707 4.72519 4.73432 4.77438 Alpha virt. eigenvalues -- 4.80622 4.80761 4.82451 4.85316 4.87038 Alpha virt. eigenvalues -- 4.88752 4.91324 4.92035 4.92510 4.94192 Alpha virt. eigenvalues -- 4.95845 4.99097 4.99967 5.00630 5.02389 Alpha virt. eigenvalues -- 5.04127 5.06377 5.07012 5.08853 5.10914 Alpha virt. eigenvalues -- 5.11462 5.12774 5.15999 5.16645 5.17437 Alpha virt. eigenvalues -- 5.17801 5.19861 5.21148 5.22944 5.24296 Alpha virt. eigenvalues -- 5.25973 5.27230 5.30310 5.31678 5.32888 Alpha virt. eigenvalues -- 5.34577 5.36622 5.41308 5.42287 5.42592 Alpha virt. eigenvalues -- 5.48415 5.50657 5.51408 5.53469 5.56193 Alpha virt. eigenvalues -- 5.58921 5.62170 5.63108 5.65271 5.66398 Alpha virt. eigenvalues -- 5.69988 5.76037 5.78988 5.84520 5.85385 Alpha virt. eigenvalues -- 5.86378 5.89752 5.91976 5.92056 5.94105 Alpha virt. eigenvalues -- 5.96351 5.98493 6.00038 6.07235 6.09163 Alpha virt. eigenvalues -- 6.16865 6.19405 6.23043 6.24969 6.27856 Alpha virt. eigenvalues -- 6.28328 6.30118 6.33357 6.38769 6.41678 Alpha virt. eigenvalues -- 6.42287 6.43030 6.46688 6.48948 6.55116 Alpha virt. eigenvalues -- 6.56410 6.58113 6.58397 6.60739 6.62337 Alpha virt. eigenvalues -- 6.64134 6.68289 6.68465 6.69725 6.74667 Alpha virt. eigenvalues -- 6.75591 6.78065 6.80359 6.82388 6.88621 Alpha virt. eigenvalues -- 6.89284 6.92697 6.93393 6.95729 6.97142 Alpha virt. eigenvalues -- 6.99342 7.06581 7.08867 7.12087 7.14500 Alpha virt. eigenvalues -- 7.17643 7.20977 7.23754 7.25929 7.32597 Alpha virt. eigenvalues -- 7.34556 7.45630 7.46029 7.51601 7.69413 Alpha virt. eigenvalues -- 7.79450 7.86268 7.92672 8.10150 8.28111 Alpha virt. eigenvalues -- 8.32184 13.21911 14.58562 14.68001 15.43396 Alpha virt. eigenvalues -- 17.06782 17.36225 17.37698 17.86500 18.84377 Beta occ. eigenvalues -- -19.35822 -19.32401 -19.32135 -19.30354 -10.36098 Beta occ. eigenvalues -- -10.35989 -10.30913 -10.29087 -10.29045 -1.25870 Beta occ. eigenvalues -- -1.22989 -1.03287 -0.96091 -0.87961 -0.84331 Beta occ. eigenvalues -- -0.80343 -0.71418 -0.68080 -0.64131 -0.59892 Beta occ. eigenvalues -- -0.58073 -0.57900 -0.55073 -0.54577 -0.52204 Beta occ. eigenvalues -- -0.50524 -0.49074 -0.48102 -0.47408 -0.47053 Beta occ. eigenvalues -- -0.44688 -0.43289 -0.42912 -0.41161 -0.36041 Beta occ. eigenvalues -- -0.34671 Beta virt. eigenvalues -- -0.03071 0.02589 0.03406 0.03703 0.04214 Beta virt. eigenvalues -- 0.05334 0.05632 0.05850 0.06329 0.06588 Beta virt. eigenvalues -- 0.07530 0.08212 0.08581 0.10697 0.10911 Beta virt. eigenvalues -- 0.11294 0.11616 0.11836 0.12464 0.12844 Beta virt. eigenvalues -- 0.13303 0.13340 0.13826 0.14116 0.14497 Beta virt. eigenvalues -- 0.15044 0.15582 0.15808 0.16182 0.16957 Beta virt. eigenvalues -- 0.17166 0.18037 0.18568 0.19550 0.19717 Beta virt. eigenvalues -- 0.20298 0.21280 0.21524 0.22115 0.22540 Beta virt. eigenvalues -- 0.23395 0.23497 0.24123 0.24550 0.25013 Beta virt. eigenvalues -- 0.25487 0.25815 0.25993 0.26353 0.26785 Beta virt. eigenvalues -- 0.27077 0.28583 0.28850 0.29214 0.30021 Beta virt. eigenvalues -- 0.30154 0.30871 0.31627 0.32354 0.32706 Beta virt. eigenvalues -- 0.32984 0.33081 0.33982 0.34323 0.34670 Beta virt. eigenvalues -- 0.35171 0.36097 0.36242 0.36830 0.37375 Beta virt. eigenvalues -- 0.37577 0.38047 0.38352 0.39494 0.39708 Beta virt. eigenvalues -- 0.39900 0.39981 0.40787 0.41159 0.41270 Beta virt. eigenvalues -- 0.42435 0.42950 0.43211 0.43593 0.44070 Beta virt. eigenvalues -- 0.44491 0.44958 0.45272 0.45970 0.46300 Beta virt. eigenvalues -- 0.46460 0.46637 0.47577 0.47745 0.48604 Beta virt. eigenvalues -- 0.49572 0.50101 0.51003 0.51121 0.51991 Beta virt. eigenvalues -- 0.52933 0.53266 0.54074 0.54186 0.54578 Beta virt. eigenvalues -- 0.55168 0.56188 0.56451 0.57677 0.58005 Beta virt. eigenvalues -- 0.59066 0.59271 0.60139 0.60278 0.61063 Beta virt. eigenvalues -- 0.61307 0.62310 0.63241 0.63911 0.64645 Beta virt. eigenvalues -- 0.64983 0.65764 0.66867 0.66991 0.68399 Beta virt. eigenvalues -- 0.69065 0.69174 0.70136 0.70933 0.72309 Beta virt. eigenvalues -- 0.72466 0.73524 0.73816 0.74766 0.75778 Beta virt. eigenvalues -- 0.75993 0.76785 0.77556 0.77834 0.78722 Beta virt. eigenvalues -- 0.79088 0.79963 0.80261 0.81280 0.82580 Beta virt. eigenvalues -- 0.82780 0.83129 0.84327 0.85084 0.85279 Beta virt. eigenvalues -- 0.85375 0.86019 0.86557 0.87315 0.87919 Beta virt. eigenvalues -- 0.88289 0.88945 0.89244 0.89824 0.91251 Beta virt. eigenvalues -- 0.91745 0.92460 0.92812 0.93260 0.93949 Beta virt. eigenvalues -- 0.94623 0.94764 0.95326 0.95717 0.96902 Beta virt. eigenvalues -- 0.97404 0.98069 0.98111 0.99128 0.99573 Beta virt. eigenvalues -- 1.00300 1.00876 1.00974 1.01916 1.02895 Beta virt. eigenvalues -- 1.03060 1.04085 1.04609 1.05122 1.06709 Beta virt. eigenvalues -- 1.07031 1.08004 1.08515 1.09253 1.09576 Beta virt. eigenvalues -- 1.10032 1.11228 1.11405 1.12669 1.13384 Beta virt. eigenvalues -- 1.14010 1.14961 1.15279 1.15666 1.17112 Beta virt. eigenvalues -- 1.17482 1.17654 1.18147 1.19488 1.19846 Beta virt. eigenvalues -- 1.21277 1.21428 1.22265 1.22582 1.23494 Beta virt. eigenvalues -- 1.24420 1.25233 1.26630 1.27559 1.28680 Beta virt. eigenvalues -- 1.29905 1.30365 1.31325 1.31427 1.32927 Beta virt. eigenvalues -- 1.34148 1.34431 1.35307 1.36141 1.37910 Beta virt. eigenvalues -- 1.38568 1.39232 1.39891 1.40344 1.40800 Beta virt. eigenvalues -- 1.41250 1.41962 1.42056 1.43846 1.44348 Beta virt. eigenvalues -- 1.45643 1.46720 1.47252 1.48377 1.48568 Beta virt. eigenvalues -- 1.49043 1.50857 1.51562 1.52083 1.53204 Beta virt. eigenvalues -- 1.53900 1.54237 1.54638 1.55808 1.57332 Beta virt. eigenvalues -- 1.57694 1.58014 1.58167 1.59225 1.59721 Beta virt. eigenvalues -- 1.60240 1.61291 1.61916 1.62032 1.63559 Beta virt. eigenvalues -- 1.63873 1.64179 1.65985 1.65988 1.66519 Beta virt. eigenvalues -- 1.67314 1.67834 1.68777 1.70438 1.71099 Beta virt. eigenvalues -- 1.71892 1.72590 1.73504 1.73963 1.74597 Beta virt. eigenvalues -- 1.75099 1.76286 1.77845 1.78350 1.78892 Beta virt. eigenvalues -- 1.79349 1.80760 1.81604 1.82326 1.83280 Beta virt. eigenvalues -- 1.84040 1.85049 1.85986 1.86837 1.87823 Beta virt. eigenvalues -- 1.89394 1.90518 1.90968 1.91595 1.92432 Beta virt. eigenvalues -- 1.93631 1.94645 1.96401 1.97648 1.98348 Beta virt. eigenvalues -- 1.98602 1.99844 2.01723 2.02427 2.03421 Beta virt. eigenvalues -- 2.05388 2.05720 2.07044 2.07761 2.09002 Beta virt. eigenvalues -- 2.09995 2.10595 2.11480 2.12625 2.13280 Beta virt. eigenvalues -- 2.13456 2.15089 2.15426 2.16035 2.17429 Beta virt. eigenvalues -- 2.18335 2.19072 2.20299 2.21197 2.21742 Beta virt. eigenvalues -- 2.22542 2.24389 2.24815 2.26003 2.27001 Beta virt. eigenvalues -- 2.28907 2.30217 2.32054 2.33108 2.33296 Beta virt. eigenvalues -- 2.35974 2.36619 2.37603 2.38452 2.40316 Beta virt. eigenvalues -- 2.41171 2.42145 2.43541 2.44294 2.45269 Beta virt. eigenvalues -- 2.45930 2.47721 2.48570 2.48826 2.51253 Beta virt. eigenvalues -- 2.52801 2.53156 2.55579 2.58409 2.59582 Beta virt. eigenvalues -- 2.62631 2.64366 2.66428 2.67173 2.69667 Beta virt. eigenvalues -- 2.70954 2.72125 2.74255 2.74812 2.76497 Beta virt. eigenvalues -- 2.77899 2.79670 2.81656 2.83390 2.85392 Beta virt. eigenvalues -- 2.89484 2.91100 2.91867 2.92457 2.93489 Beta virt. eigenvalues -- 2.95378 2.98875 3.00008 3.01006 3.04958 Beta virt. eigenvalues -- 3.06797 3.10034 3.11638 3.14327 3.17842 Beta virt. eigenvalues -- 3.19786 3.20728 3.22130 3.23839 3.25673 Beta virt. eigenvalues -- 3.27724 3.29455 3.30587 3.30878 3.32651 Beta virt. eigenvalues -- 3.33786 3.36089 3.38239 3.38756 3.40077 Beta virt. eigenvalues -- 3.40444 3.43354 3.43785 3.44623 3.47254 Beta virt. eigenvalues -- 3.47918 3.48426 3.49301 3.50927 3.52480 Beta virt. eigenvalues -- 3.54174 3.54979 3.56008 3.56708 3.59261 Beta virt. eigenvalues -- 3.60405 3.61922 3.63203 3.64765 3.66123 Beta virt. eigenvalues -- 3.66278 3.67972 3.70056 3.70562 3.71408 Beta virt. eigenvalues -- 3.72452 3.74007 3.75148 3.75377 3.76475 Beta virt. eigenvalues -- 3.77601 3.78744 3.81640 3.83240 3.83898 Beta virt. eigenvalues -- 3.84596 3.86286 3.87938 3.89123 3.90402 Beta virt. eigenvalues -- 3.91506 3.92865 3.94465 3.96241 3.98224 Beta virt. eigenvalues -- 3.98690 3.99924 4.02114 4.02422 4.03205 Beta virt. eigenvalues -- 4.04696 4.06251 4.07501 4.07981 4.08348 Beta virt. eigenvalues -- 4.09937 4.11674 4.14156 4.15494 4.16169 Beta virt. eigenvalues -- 4.17194 4.19350 4.20400 4.21762 4.22387 Beta virt. eigenvalues -- 4.24127 4.26954 4.28432 4.31081 4.31564 Beta virt. eigenvalues -- 4.33301 4.34458 4.36347 4.36637 4.36755 Beta virt. eigenvalues -- 4.41657 4.42950 4.44496 4.45743 4.46364 Beta virt. eigenvalues -- 4.47040 4.48851 4.50334 4.52241 4.53796 Beta virt. eigenvalues -- 4.55675 4.56098 4.57918 4.60417 4.60988 Beta virt. eigenvalues -- 4.61446 4.63022 4.64138 4.65452 4.66551 Beta virt. eigenvalues -- 4.68299 4.70013 4.70870 4.72652 4.73986 Beta virt. eigenvalues -- 4.77534 4.80719 4.81106 4.82610 4.85545 Beta virt. eigenvalues -- 4.87295 4.88908 4.91427 4.92143 4.92593 Beta virt. eigenvalues -- 4.94305 4.95907 4.99144 5.00015 5.00751 Beta virt. eigenvalues -- 5.02497 5.04216 5.06420 5.07040 5.09023 Beta virt. eigenvalues -- 5.10932 5.11507 5.12808 5.16033 5.16691 Beta virt. eigenvalues -- 5.17450 5.17860 5.20007 5.21172 5.23004 Beta virt. eigenvalues -- 5.24305 5.26011 5.27287 5.30353 5.31714 Beta virt. eigenvalues -- 5.32915 5.34601 5.36658 5.41365 5.42327 Beta virt. eigenvalues -- 5.42615 5.48453 5.50712 5.51449 5.53493 Beta virt. eigenvalues -- 5.56257 5.58999 5.62295 5.63282 5.65286 Beta virt. eigenvalues -- 5.66483 5.70668 5.76171 5.79069 5.84721 Beta virt. eigenvalues -- 5.85505 5.86965 5.89871 5.92061 5.92811 Beta virt. eigenvalues -- 5.94957 5.96631 5.99449 6.00433 6.07286 Beta virt. eigenvalues -- 6.10082 6.16919 6.23077 6.25010 6.27126 Beta virt. eigenvalues -- 6.28407 6.29536 6.31404 6.33922 6.39274 Beta virt. eigenvalues -- 6.41854 6.42872 6.44739 6.46806 6.51243 Beta virt. eigenvalues -- 6.55713 6.56582 6.58400 6.59964 6.61508 Beta virt. eigenvalues -- 6.64101 6.64255 6.68366 6.69826 6.70364 Beta virt. eigenvalues -- 6.75070 6.79737 6.81181 6.82391 6.83607 Beta virt. eigenvalues -- 6.88708 6.90888 6.93294 6.96023 6.97230 Beta virt. eigenvalues -- 6.97353 7.01519 7.06729 7.09067 7.15357 Beta virt. eigenvalues -- 7.16678 7.17784 7.22045 7.23871 7.28726 Beta virt. eigenvalues -- 7.32710 7.36063 7.46048 7.48401 7.51903 Beta virt. eigenvalues -- 7.69458 7.80422 7.86311 7.93877 8.10153 Beta virt. eigenvalues -- 8.29103 8.32186 13.24859 14.58819 14.69165 Beta virt. eigenvalues -- 15.43397 17.06774 17.36217 17.37714 17.86515 Beta virt. eigenvalues -- 18.84379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.366408 0.393728 0.012947 -0.005074 0.023901 -0.001342 2 C 0.393728 6.207252 0.382780 0.443199 -0.264485 -0.071070 3 H 0.012947 0.382780 0.415584 -0.020078 -0.017912 -0.005376 4 H -0.005074 0.443199 -0.020078 0.370838 -0.056498 -0.014150 5 C 0.023901 -0.264485 -0.017912 -0.056498 5.557182 0.394308 6 H -0.001342 -0.071070 -0.005376 -0.014150 0.394308 0.549633 7 C -0.005829 0.031609 -0.025005 0.008194 -0.137053 -0.028430 8 H -0.000160 -0.049476 -0.025918 -0.002129 -0.038578 0.042323 9 H -0.019743 0.008088 -0.010731 0.008183 0.004178 -0.072330 10 C 0.003097 0.009096 0.011338 0.002219 -0.063660 -0.025844 11 H -0.000662 0.009223 0.001768 0.000969 0.040503 -0.014834 12 C 0.000603 -0.003076 0.000593 -0.000973 -0.032321 0.017994 13 H 0.000807 0.003707 0.000366 -0.000061 -0.003223 0.010143 14 H 0.000174 -0.002227 -0.000327 -0.000277 -0.000699 -0.012747 15 H -0.000167 -0.002669 -0.000278 -0.000100 -0.016047 0.006088 16 O -0.003488 0.073731 0.021572 0.000157 -0.123486 -0.026188 17 O -0.001976 -0.021334 0.001578 -0.013868 -0.031256 -0.009837 18 H -0.001360 0.019814 0.001019 0.004978 -0.028903 0.005130 19 O 0.000173 -0.002039 -0.000488 -0.000099 0.008737 -0.000530 20 O 0.000008 -0.000451 -0.000103 -0.000013 0.006855 0.000754 7 8 9 10 11 12 1 H -0.005829 -0.000160 -0.019743 0.003097 -0.000662 0.000603 2 C 0.031609 -0.049476 0.008088 0.009096 0.009223 -0.003076 3 H -0.025005 -0.025918 -0.010731 0.011338 0.001768 0.000593 4 H 0.008194 -0.002129 0.008183 0.002219 0.000969 -0.000973 5 C -0.137053 -0.038578 0.004178 -0.063660 0.040503 -0.032321 6 H -0.028430 0.042323 -0.072330 -0.025844 -0.014834 0.017994 7 C 5.912365 0.545559 0.207527 -0.061414 -0.125840 0.101937 8 H 0.545559 0.662249 -0.177527 -0.147922 -0.081172 0.046447 9 H 0.207527 -0.177527 0.864045 -0.055410 0.067934 -0.114255 10 C -0.061414 -0.147922 -0.055410 6.069516 0.314146 -0.185087 11 H -0.125840 -0.081172 0.067934 0.314146 0.744276 -0.176883 12 C 0.101937 0.046447 -0.114255 -0.185087 -0.176883 6.099931 13 H 0.007457 0.004874 -0.040252 -0.044507 -0.008566 0.395946 14 H -0.009600 -0.000224 0.017455 0.066781 0.028775 0.281108 15 H 0.020910 0.009244 -0.017022 -0.110194 -0.086979 0.528754 16 O 0.061589 -0.009837 0.000070 -0.037621 -0.023340 0.002981 17 O -0.010117 -0.003733 0.001727 -0.010385 0.001079 -0.001086 18 H -0.000757 -0.000473 0.000599 0.002784 0.000210 0.000047 19 O -0.051549 -0.007407 -0.004079 -0.065252 -0.035504 0.075146 20 O -0.048472 -0.003793 0.000604 -0.125156 0.090956 0.018896 13 14 15 16 17 18 1 H 0.000807 0.000174 -0.000167 -0.003488 -0.001976 -0.001360 2 C 0.003707 -0.002227 -0.002669 0.073731 -0.021334 0.019814 3 H 0.000366 -0.000327 -0.000278 0.021572 0.001578 0.001019 4 H -0.000061 -0.000277 -0.000100 0.000157 -0.013868 0.004978 5 C -0.003223 -0.000699 -0.016047 -0.123486 -0.031256 -0.028903 6 H 0.010143 -0.012747 0.006088 -0.026188 -0.009837 0.005130 7 C 0.007457 -0.009600 0.020910 0.061589 -0.010117 -0.000757 8 H 0.004874 -0.000224 0.009244 -0.009837 -0.003733 -0.000473 9 H -0.040252 0.017455 -0.017022 0.000070 0.001727 0.000599 10 C -0.044507 0.066781 -0.110194 -0.037621 -0.010385 0.002784 11 H -0.008566 0.028775 -0.086979 -0.023340 0.001079 0.000210 12 C 0.395946 0.281108 0.528754 0.002981 -0.001086 0.000047 13 H 0.403121 -0.034713 0.004461 -0.003059 -0.000395 -0.000008 14 H -0.034713 0.407585 -0.055122 0.014631 0.000949 -0.000102 15 H 0.004461 -0.055122 0.496312 -0.000708 0.000744 0.000039 16 O -0.003059 0.014631 -0.000708 8.670350 -0.171030 0.042309 17 O -0.000395 0.000949 0.000744 -0.171030 8.410468 0.175365 18 H -0.000008 -0.000102 0.000039 0.042309 0.175365 0.594367 19 O 0.027078 -0.010264 0.022428 0.008132 0.000164 -0.000019 20 O 0.004479 0.000377 -0.015390 0.002227 -0.000035 -0.000011 19 20 1 H 0.000173 0.000008 2 C -0.002039 -0.000451 3 H -0.000488 -0.000103 4 H -0.000099 -0.000013 5 C 0.008737 0.006855 6 H -0.000530 0.000754 7 C -0.051549 -0.048472 8 H -0.007407 -0.003793 9 H -0.004079 0.000604 10 C -0.065252 -0.125156 11 H -0.035504 0.090956 12 C 0.075146 0.018896 13 H 0.027078 0.004479 14 H -0.010264 0.000377 15 H 0.022428 -0.015390 16 O 0.008132 0.002227 17 O 0.000164 -0.000035 18 H -0.000019 -0.000011 19 O 8.518212 -0.239113 20 O -0.239113 8.693905 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000986 0.000596 -0.000026 0.000389 0.000206 -0.001040 2 C 0.000596 0.000496 -0.000226 0.000055 -0.001869 0.001090 3 H -0.000026 -0.000226 0.000605 -0.000459 -0.000450 -0.000122 4 H 0.000389 0.000055 -0.000459 0.000423 -0.000076 0.000201 5 C 0.000206 -0.001869 -0.000450 -0.000076 0.002718 -0.000316 6 H -0.001040 0.001090 -0.000122 0.000201 -0.000316 -0.001277 7 C 0.000301 0.001801 0.000126 -0.000212 -0.009318 -0.001083 8 H -0.000220 -0.001770 0.001255 -0.000384 0.000593 -0.000693 9 H 0.001049 -0.000752 -0.000413 0.000045 0.008108 0.003991 10 C 0.000075 0.001255 -0.000313 -0.000080 -0.002329 0.003198 11 H 0.000140 -0.000297 -0.000067 -0.000068 -0.000007 0.000968 12 C -0.000344 0.000027 -0.000241 0.000196 0.001659 -0.003476 13 H -0.000080 0.000194 -0.000026 0.000025 0.000235 -0.000255 14 H 0.000032 -0.000313 0.000023 -0.000017 -0.000841 0.000365 15 H -0.000035 0.000156 -0.000006 0.000019 0.001098 -0.000454 16 O -0.000109 0.000254 0.000120 0.000111 -0.000141 -0.000851 17 O 0.000058 -0.000351 0.000109 -0.000152 -0.000105 0.000220 18 H 0.000004 -0.000058 0.000000 -0.000018 -0.000055 -0.000031 19 O -0.000011 -0.000195 0.000129 -0.000004 -0.000270 -0.000051 20 O 0.000014 -0.000046 -0.000012 -0.000011 0.000382 0.000114 7 8 9 10 11 12 1 H 0.000301 -0.000220 0.001049 0.000075 0.000140 -0.000344 2 C 0.001801 -0.001770 -0.000752 0.001255 -0.000297 0.000027 3 H 0.000126 0.001255 -0.000413 -0.000313 -0.000067 -0.000241 4 H -0.000212 -0.000384 0.000045 -0.000080 -0.000068 0.000196 5 C -0.009318 0.000593 0.008108 -0.002329 -0.000007 0.001659 6 H -0.001083 -0.000693 0.003991 0.003198 0.000968 -0.003476 7 C 0.035331 0.011576 -0.009807 -0.021135 -0.011771 -0.004151 8 H 0.011576 0.016890 -0.009656 -0.018143 -0.002735 -0.001425 9 H -0.009807 -0.009656 -0.001132 -0.003911 -0.000575 0.010500 10 C -0.021135 -0.018143 -0.003911 0.002193 0.002264 0.019985 11 H -0.011771 -0.002735 -0.000575 0.002264 0.018802 0.002995 12 C -0.004151 -0.001425 0.010500 0.019985 0.002995 -0.002232 13 H 0.000765 -0.000842 0.002761 0.003238 0.002185 -0.009371 14 H 0.003037 0.000701 -0.001921 -0.010597 -0.004491 0.011863 15 H -0.003943 -0.000387 0.001579 0.014114 0.004025 -0.007887 16 O 0.000858 0.001037 -0.000620 -0.001240 -0.000967 0.000526 17 O 0.000217 0.000211 -0.000227 -0.000119 -0.000200 0.000053 18 H 0.000075 0.000025 0.000007 0.000024 0.000005 -0.000034 19 O 0.023762 0.004630 0.001942 -0.009933 -0.011301 -0.016003 20 O -0.009607 -0.000067 -0.000676 0.005867 0.004433 0.002708 13 14 15 16 17 18 1 H -0.000080 0.000032 -0.000035 -0.000109 0.000058 0.000004 2 C 0.000194 -0.000313 0.000156 0.000254 -0.000351 -0.000058 3 H -0.000026 0.000023 -0.000006 0.000120 0.000109 0.000000 4 H 0.000025 -0.000017 0.000019 0.000111 -0.000152 -0.000018 5 C 0.000235 -0.000841 0.001098 -0.000141 -0.000105 -0.000055 6 H -0.000255 0.000365 -0.000454 -0.000851 0.000220 -0.000031 7 C 0.000765 0.003037 -0.003943 0.000858 0.000217 0.000075 8 H -0.000842 0.000701 -0.000387 0.001037 0.000211 0.000025 9 H 0.002761 -0.001921 0.001579 -0.000620 -0.000227 0.000007 10 C 0.003238 -0.010597 0.014114 -0.001240 -0.000119 0.000024 11 H 0.002185 -0.004491 0.004025 -0.000967 -0.000200 0.000005 12 C -0.009371 0.011863 -0.007887 0.000526 0.000053 -0.000034 13 H 0.003405 0.001071 -0.002861 -0.000116 0.000010 -0.000003 14 H 0.001071 -0.007522 0.007182 0.000074 0.000003 0.000018 15 H -0.002861 0.007182 -0.011991 0.000204 0.000005 -0.000008 16 O -0.000116 0.000074 0.000204 0.000227 0.000369 0.000053 17 O 0.000010 0.000003 0.000005 0.000369 -0.000089 0.000019 18 H -0.000003 0.000018 -0.000008 0.000053 0.000019 -0.000020 19 O 0.005242 0.000792 -0.007921 0.000293 0.000001 0.000000 20 O -0.004743 0.000998 0.003913 -0.000134 -0.000008 0.000001 19 20 1 H -0.000011 0.000014 2 C -0.000195 -0.000046 3 H 0.000129 -0.000012 4 H -0.000004 -0.000011 5 C -0.000270 0.000382 6 H -0.000051 0.000114 7 C 0.023762 -0.009607 8 H 0.004630 -0.000067 9 H 0.001942 -0.000676 10 C -0.009933 0.005867 11 H -0.011301 0.004433 12 C -0.016003 0.002708 13 H 0.005242 -0.004743 14 H 0.000792 0.000998 15 H -0.007921 0.003913 16 O 0.000293 -0.000134 17 O 0.000001 -0.000008 18 H 0.000000 0.000001 19 O 0.447861 -0.154386 20 O -0.154386 0.868028 Mulliken charges and spin densities: 1 2 1 H 0.237953 0.000015 2 C -1.165401 0.000047 3 H 0.256671 0.000005 4 H 0.274581 -0.000015 5 C 0.778458 -0.000777 6 H 0.256307 0.000499 7 C -0.393082 0.006822 8 H 0.237655 0.000597 9 H 0.330938 0.000291 10 C 0.453473 -0.015588 11 H 0.253941 0.003340 12 C -1.056702 0.005347 13 H 0.272344 0.000836 14 H 0.308466 0.000456 15 H 0.215697 -0.003197 16 O -0.498993 -0.000052 17 O -0.317023 0.000024 18 H 0.184970 0.000002 19 O -0.243729 0.284579 20 O -0.386527 0.716768 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.396195 0.000053 5 C 1.034765 -0.000278 7 C 0.175511 0.007710 10 C 0.707414 -0.012248 12 C -0.260195 0.003442 16 O -0.498993 -0.000052 17 O -0.132053 0.000027 19 O -0.243729 0.284579 20 O -0.386527 0.716768 Electronic spatial extent (au): = 1657.7021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5532 Y= 0.8641 Z= 0.7996 Tot= 3.7432 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.9625 YY= -55.2185 ZZ= -52.4264 XY= 2.5150 XZ= -6.1682 YZ= 1.0385 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7600 YY= 0.9840 ZZ= 3.7761 XY= 2.5150 XZ= -6.1682 YZ= 1.0385 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.8758 YYY= -3.0816 ZZZ= -8.5687 XYY= -0.9571 XXY= -9.9903 XXZ= -6.7251 XZZ= 4.1009 YZZ= -2.9159 YYZ= -2.8072 XYZ= 5.9089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1488.2806 YYYY= -370.6712 ZZZZ= -208.6991 XXXY= -42.1184 XXXZ= -90.3606 YYYX= -15.9933 YYYZ= 6.9006 ZZZX= -4.9406 ZZZY= 7.3813 XXYY= -301.0674 XXZZ= -259.2579 YYZZ= -88.7852 XXYZ= 22.0898 YYXZ= -8.5197 ZZXY= -14.5538 N-N= 4.857910325828D+02 E-N=-2.138303933513D+03 KE= 4.946831768688D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01710 0.00610 0.00570 2 C(13) -0.00007 -0.07778 -0.02775 -0.02594 3 H(1) 0.00000 0.00479 0.00171 0.00160 4 H(1) 0.00000 -0.02009 -0.00717 -0.00670 5 C(13) -0.00063 -0.70338 -0.25098 -0.23462 6 H(1) 0.00005 0.21901 0.07815 0.07305 7 C(13) 0.00043 0.47971 0.17117 0.16001 8 H(1) -0.00005 -0.21047 -0.07510 -0.07020 9 H(1) -0.00014 -0.61060 -0.21788 -0.20367 10 C(13) -0.00971 -10.91152 -3.89350 -3.63969 11 H(1) 0.00264 11.79286 4.20798 3.93367 12 C(13) 0.00471 5.29144 1.88812 1.76503 13 H(1) -0.00018 -0.78617 -0.28052 -0.26224 14 H(1) -0.00011 -0.47224 -0.16851 -0.15752 15 H(1) -0.00031 -1.38269 -0.49338 -0.46121 16 O(17) 0.00047 -0.28302 -0.10099 -0.09441 17 O(17) -0.00002 0.01275 0.00455 0.00425 18 H(1) 0.00000 -0.00129 -0.00046 -0.00043 19 O(17) 0.03991 -24.19117 -8.63201 -8.06931 20 O(17) 0.03835 -23.24702 -8.29512 -7.75437 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001070 -0.000481 -0.000589 2 Atom 0.001452 -0.000732 -0.000720 3 Atom 0.001357 -0.000569 -0.000789 4 Atom 0.000983 -0.000503 -0.000480 5 Atom 0.002372 -0.001235 -0.001137 6 Atom 0.002212 -0.001371 -0.000841 7 Atom 0.008799 -0.004912 -0.003887 8 Atom 0.007235 -0.002974 -0.004262 9 Atom 0.004378 -0.002013 -0.002365 10 Atom 0.012052 -0.004635 -0.007416 11 Atom 0.012490 -0.002109 -0.010381 12 Atom -0.007157 0.002096 0.005060 13 Atom -0.002127 -0.004277 0.006404 14 Atom 0.001884 -0.000849 -0.001035 15 Atom -0.003255 0.000934 0.002321 16 Atom 0.002556 -0.001277 -0.001279 17 Atom 0.001449 -0.000868 -0.000581 18 Atom 0.000967 -0.000453 -0.000514 19 Atom -0.573413 -0.799407 1.372820 20 Atom -1.141918 -1.465374 2.607292 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000725 0.000537 0.000199 2 Atom 0.000422 0.000318 0.000074 3 Atom 0.000709 -0.000086 -0.000013 4 Atom 0.000212 0.000223 0.000031 5 Atom 0.000395 0.000788 0.000018 6 Atom -0.000218 0.001370 -0.000078 7 Atom 0.003208 0.003870 0.001643 8 Atom 0.004661 -0.002146 -0.000929 9 Atom 0.004747 0.003904 0.002113 10 Atom -0.005524 0.006583 -0.004009 11 Atom -0.010994 -0.002137 0.001346 12 Atom 0.000623 0.002148 -0.018200 13 Atom -0.000962 0.005092 -0.001267 14 Atom -0.003278 0.002957 -0.002542 15 Atom -0.003925 0.006513 -0.009445 16 Atom -0.000815 -0.000279 -0.000035 17 Atom -0.000388 0.000246 -0.000007 18 Atom -0.000344 -0.000117 0.000028 19 Atom 0.022305 -0.678004 -0.227486 20 Atom 0.119818 -1.268422 -0.446733 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.412 -0.147 -0.137 -0.4333 0.8142 0.3865 1 H(1) Bbb -0.0007 -0.395 -0.141 -0.132 -0.0777 -0.4610 0.8840 Bcc 0.0015 0.807 0.288 0.269 0.8979 0.3530 0.2630 Baa -0.0008 -0.109 -0.039 -0.036 -0.1390 0.9520 -0.2727 2 C(13) Bbb -0.0008 -0.102 -0.036 -0.034 -0.1834 0.2459 0.9518 Bcc 0.0016 0.212 0.076 0.071 0.9732 0.1823 0.1405 Baa -0.0008 -0.433 -0.155 -0.144 -0.2729 0.7646 -0.5839 3 H(1) Bbb -0.0008 -0.417 -0.149 -0.139 -0.1546 0.5642 0.8111 Bcc 0.0016 0.850 0.303 0.284 0.9496 0.3115 -0.0358 Baa -0.0005 -0.284 -0.101 -0.095 -0.1382 0.9904 -0.0023 4 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 -0.1447 -0.0179 0.9893 Bcc 0.0010 0.558 0.199 0.186 0.9798 0.1371 0.1458 Baa -0.0014 -0.182 -0.065 -0.061 -0.2248 0.6161 0.7549 5 C(13) Bbb -0.0012 -0.164 -0.059 -0.055 0.0506 0.7811 -0.6223 Bcc 0.0026 0.346 0.124 0.116 0.9731 0.1017 0.2068 Baa -0.0014 -0.739 -0.264 -0.247 0.1344 0.9708 -0.1985 6 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 -0.3354 0.2330 0.9128 Bcc 0.0027 1.467 0.523 0.489 0.9325 -0.0561 0.3569 Baa -0.0061 -0.823 -0.294 -0.274 -0.0379 0.8363 -0.5469 7 C(13) Bbb -0.0046 -0.611 -0.218 -0.204 -0.3498 0.5016 0.7913 Bcc 0.0107 1.434 0.512 0.478 0.9361 0.2213 0.2735 Baa -0.0048 -2.576 -0.919 -0.859 -0.2476 0.8527 0.4600 8 H(1) Bbb -0.0046 -2.461 -0.878 -0.821 0.3078 -0.3810 0.8718 Bcc 0.0094 5.038 1.798 1.680 0.9187 0.3575 -0.1681 Baa -0.0045 -2.423 -0.865 -0.808 -0.4459 0.8926 -0.0667 9 H(1) Bbb -0.0041 -2.212 -0.789 -0.738 -0.3618 -0.1116 0.9256 Bcc 0.0087 4.635 1.654 1.546 0.8187 0.4368 0.3727 Baa -0.0106 -1.420 -0.507 -0.474 -0.1433 0.4581 0.8773 10 C(13) Bbb -0.0055 -0.740 -0.264 -0.247 0.4023 0.8369 -0.3712 Bcc 0.0161 2.160 0.771 0.721 0.9042 -0.2997 0.3043 Baa -0.0106 -5.662 -2.020 -1.889 0.0445 -0.0998 0.9940 11 H(1) Bbb -0.0080 -4.265 -1.522 -1.423 0.4772 0.8763 0.0666 Bcc 0.0186 9.927 3.542 3.311 0.8777 -0.4714 -0.0866 Baa -0.0151 -2.032 -0.725 -0.678 -0.2341 0.7098 0.6643 12 C(13) Bbb -0.0067 -0.905 -0.323 -0.302 0.9714 0.1988 0.1298 Bcc 0.0219 2.937 1.048 0.980 0.0400 -0.6757 0.7361 Baa -0.0048 -2.570 -0.917 -0.857 0.6944 0.6789 -0.2385 13 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 -0.5823 0.7249 0.3681 Bcc 0.0090 4.783 1.707 1.595 0.4227 -0.1167 0.8987 Baa -0.0035 -1.867 -0.666 -0.623 0.0929 0.7467 0.6587 14 H(1) Bbb -0.0027 -1.419 -0.506 -0.473 0.6894 0.4291 -0.5836 Bcc 0.0062 3.286 1.173 1.096 0.7184 -0.5083 0.4749 Baa -0.0087 -4.665 -1.665 -1.556 -0.4918 0.4978 0.7144 15 H(1) Bbb -0.0055 -2.953 -1.054 -0.985 0.7771 0.6210 0.1023 Bcc 0.0143 7.618 2.718 2.541 0.3927 -0.6055 0.6922 Baa -0.0015 0.108 0.038 0.036 0.2068 0.8796 0.4283 16 O(17) Bbb -0.0013 0.091 0.032 0.030 -0.0265 -0.4326 0.9012 Bcc 0.0027 -0.198 -0.071 -0.066 0.9780 -0.1977 -0.0662 Baa -0.0009 0.068 0.024 0.023 0.1697 0.9805 -0.0990 17 O(17) Bbb -0.0006 0.044 0.016 0.015 -0.0964 0.1164 0.9885 Bcc 0.0015 -0.111 -0.040 -0.037 0.9808 -0.1582 0.1143 Baa -0.0005 -0.284 -0.101 -0.095 0.2121 0.9684 -0.1311 18 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.1032 0.1112 0.9884 Bcc 0.0011 0.563 0.201 0.188 0.9718 -0.2232 -0.0763 Baa -0.8529 61.717 22.022 20.586 0.5251 0.8155 0.2433 19 O(17) Bbb -0.7536 54.531 19.458 18.190 0.7977 -0.5713 0.1932 Bcc 1.6065 -116.248 -41.480 -38.776 -0.2966 -0.0926 0.9505 Baa -1.5403 111.458 39.771 37.178 0.8082 0.5058 0.3016 20 O(17) Bbb -1.5031 108.767 38.811 36.281 -0.5119 0.8566 -0.0649 Bcc 3.0435 -220.225 -78.582 -73.459 -0.2912 -0.1020 0.9512 --------------------------------------------------------------------------------- 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 0.000182979 -0.003094077 -0.002788434 2 6 -0.000748136 -0.000416979 0.000036204 3 1 -0.000506174 -0.002124443 0.003288110 4 1 -0.003689421 0.000991629 -0.000706938 5 6 -0.000129611 -0.003330176 -0.004304397 6 1 -0.000302343 0.001690698 -0.002531142 7 6 0.000794107 -0.000754017 0.000817973 8 1 0.000179425 -0.001981919 0.003146160 9 1 0.000803266 -0.002865538 -0.002200921 10 6 -0.005135942 0.003005384 -0.000203989 11 1 0.000256688 0.001883424 0.002588106 12 6 0.000542389 0.000593751 -0.000729207 13 1 0.000646846 -0.001929547 -0.003396534 14 1 -0.002541346 0.002525100 -0.001154209 15 1 0.003141075 0.002298447 -0.000325797 16 8 0.011766176 -0.002394359 0.010075246 17 8 -0.007204595 0.009931706 -0.013752749 18 1 -0.006857215 -0.000293154 0.009558567 19 8 -0.007982442 -0.015006478 -0.003815783 20 8 0.016784274 0.011270548 0.006399736 ------------------------------------------------------------------- Cartesian Forces: Max 0.016784274 RMS 0.005301359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021148667 RMS 0.003921338 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 --- 0.00329 0.00365 0.00417 0.00482 0.00516 Eigenvalues --- 0.00608 0.01168 0.03357 0.03733 0.04187 Eigenvalues --- 0.04799 0.04879 0.04998 0.05597 0.05617 Eigenvalues --- 0.05688 0.05807 0.07546 0.08051 0.08635 Eigenvalues --- 0.12424 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16470 0.16886 Eigenvalues --- 0.19118 0.19628 0.21973 0.25000 0.25000 Eigenvalues --- 0.29147 0.29394 0.29762 0.30228 0.33932 Eigenvalues --- 0.33946 0.34004 0.34058 0.34066 0.34068 Eigenvalues --- 0.34233 0.34344 0.34345 0.34346 0.34554 Eigenvalues --- 0.37110 0.39645 0.52561 0.61510 RFO step: Lambda=-3.75383097D-03 EMin= 3.29196200D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04026687 RMS(Int)= 0.00126196 Iteration 2 RMS(Cart)= 0.00114352 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00001089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07218 -0.00412 0.00000 -0.01197 -0.01197 2.06022 R2 2.07216 -0.00390 0.00000 -0.01131 -0.01131 2.06085 R3 2.06753 -0.00385 0.00000 -0.01109 -0.01109 2.05644 R4 2.88441 -0.00664 0.00000 -0.02203 -0.02203 2.86238 R5 2.07422 -0.00302 0.00000 -0.00880 -0.00880 2.06542 R6 2.89698 -0.00742 0.00000 -0.02514 -0.02514 2.87184 R7 2.72039 -0.00955 0.00000 -0.02386 -0.02386 2.69653 R8 2.07323 -0.00370 0.00000 -0.01076 -0.01076 2.06247 R9 2.07445 -0.00368 0.00000 -0.01073 -0.01073 2.06372 R10 2.89188 -0.00733 0.00000 -0.02464 -0.02464 2.86724 R11 2.06406 -0.00315 0.00000 -0.00900 -0.00900 2.05505 R12 2.87510 -0.00677 0.00000 -0.02212 -0.02212 2.85298 R13 2.80049 -0.00977 0.00000 -0.02815 -0.02815 2.77235 R14 2.07232 -0.00389 0.00000 -0.01129 -0.01129 2.06103 R15 2.06939 -0.00370 0.00000 -0.01069 -0.01069 2.05870 R16 2.06753 -0.00387 0.00000 -0.01115 -0.01115 2.05638 R17 2.75681 -0.01752 0.00000 -0.04674 -0.04674 2.71007 R18 1.84066 -0.01175 0.00000 -0.02219 -0.02219 1.81847 R19 2.49765 -0.02115 0.00000 -0.03417 -0.03417 2.46348 A1 1.89173 0.00062 0.00000 0.00312 0.00311 1.89484 A2 1.88271 0.00063 0.00000 0.00464 0.00463 1.88734 A3 1.92560 -0.00062 0.00000 -0.00375 -0.00375 1.92185 A4 1.90068 0.00058 0.00000 0.00344 0.00343 1.90412 A5 1.93378 -0.00071 0.00000 -0.00471 -0.00472 1.92906 A6 1.92813 -0.00043 0.00000 -0.00231 -0.00231 1.92582 A7 1.91703 0.00033 0.00000 0.00212 0.00212 1.91915 A8 1.96367 -0.00057 0.00000 -0.00471 -0.00472 1.95895 A9 1.95655 -0.00031 0.00000 -0.00292 -0.00293 1.95362 A10 1.92311 -0.00004 0.00000 -0.00067 -0.00067 1.92243 A11 1.87451 0.00019 0.00000 0.00555 0.00555 1.88006 A12 1.82535 0.00044 0.00000 0.00100 0.00098 1.82634 A13 1.90654 0.00077 0.00000 0.00352 0.00352 1.91007 A14 1.87969 0.00061 0.00000 0.00014 0.00011 1.87980 A15 2.00136 -0.00255 0.00000 -0.01330 -0.01332 1.98804 A16 1.86786 -0.00016 0.00000 0.00590 0.00589 1.87375 A17 1.90111 0.00080 0.00000 0.00399 0.00400 1.90510 A18 1.90274 0.00066 0.00000 0.00095 0.00091 1.90365 A19 1.94288 0.00045 0.00000 -0.00010 -0.00015 1.94272 A20 2.01999 -0.00173 0.00000 -0.01133 -0.01135 2.00864 A21 1.80779 0.00058 0.00000 0.00320 0.00321 1.81100 A22 1.93498 0.00038 0.00000 -0.00048 -0.00052 1.93446 A23 1.84267 0.00000 0.00000 0.00782 0.00781 1.85048 A24 1.90231 0.00049 0.00000 0.00316 0.00317 1.90547 A25 1.94185 -0.00078 0.00000 -0.00497 -0.00498 1.93687 A26 1.92207 -0.00076 0.00000 -0.00518 -0.00520 1.91687 A27 1.91563 -0.00037 0.00000 -0.00152 -0.00153 1.91410 A28 1.89932 0.00064 0.00000 0.00254 0.00252 1.90183 A29 1.89908 0.00072 0.00000 0.00539 0.00539 1.90446 A30 1.88481 0.00062 0.00000 0.00418 0.00417 1.88899 A31 1.87443 -0.00268 0.00000 -0.01058 -0.01058 1.86384 A32 1.74991 -0.00083 0.00000 -0.00507 -0.00507 1.74485 A33 1.95744 -0.00386 0.00000 -0.01523 -0.01523 1.94221 D1 -1.04527 0.00009 0.00000 0.00190 0.00190 -1.04337 D2 1.10382 -0.00013 0.00000 -0.00072 -0.00072 1.10310 D3 -3.12776 -0.00017 0.00000 -0.00461 -0.00460 -3.13236 D4 -3.14031 0.00018 0.00000 0.00349 0.00349 -3.13683 D5 -0.99123 -0.00003 0.00000 0.00087 0.00086 -0.99037 D6 1.06038 -0.00007 0.00000 -0.00302 -0.00302 1.05736 D7 1.03493 0.00020 0.00000 0.00381 0.00381 1.03874 D8 -3.09917 -0.00001 0.00000 0.00119 0.00119 -3.09798 D9 -1.04757 -0.00005 0.00000 -0.00270 -0.00269 -1.05026 D10 0.98455 0.00009 0.00000 0.00009 0.00009 0.98464 D11 -1.03826 -0.00045 0.00000 -0.00880 -0.00880 -1.04706 D12 3.12377 -0.00008 0.00000 -0.00140 -0.00140 3.12236 D13 3.13024 0.00008 0.00000 -0.00099 -0.00098 3.12926 D14 1.10742 -0.00047 0.00000 -0.00988 -0.00987 1.09755 D15 -1.01373 -0.00009 0.00000 -0.00247 -0.00248 -1.01621 D16 -1.14329 0.00051 0.00000 0.00567 0.00567 -1.13762 D17 3.11708 -0.00004 0.00000 -0.00322 -0.00322 3.11386 D18 0.99592 0.00034 0.00000 0.00419 0.00418 1.00010 D19 1.24011 0.00030 0.00000 0.00307 0.00307 1.24318 D20 -0.86717 -0.00004 0.00000 -0.00144 -0.00144 -0.86861 D21 -2.91057 -0.00029 0.00000 -0.00367 -0.00367 -2.91425 D22 -1.18977 0.00014 0.00000 -0.01096 -0.01096 -1.20074 D23 1.04035 -0.00041 0.00000 -0.02156 -0.02155 1.01880 D24 3.12110 -0.00035 0.00000 -0.02164 -0.02163 3.09946 D25 0.95237 -0.00003 0.00000 -0.01266 -0.01267 0.93970 D26 -3.10069 -0.00059 0.00000 -0.02326 -0.02325 -3.12394 D27 -1.01994 -0.00053 0.00000 -0.02334 -0.02334 -1.04328 D28 2.98490 0.00059 0.00000 -0.00287 -0.00288 2.98202 D29 -1.06816 0.00003 0.00000 -0.01347 -0.01346 -1.08162 D30 1.01259 0.00009 0.00000 -0.01355 -0.01355 0.99904 D31 0.88852 0.00005 0.00000 0.00099 0.00099 0.88951 D32 -1.21897 0.00026 0.00000 0.00454 0.00453 -1.21444 D33 2.99142 0.00020 0.00000 0.00352 0.00351 2.99493 D34 3.12256 -0.00046 0.00000 -0.00934 -0.00933 3.11323 D35 1.01506 -0.00025 0.00000 -0.00579 -0.00579 1.00928 D36 -1.05773 -0.00031 0.00000 -0.00681 -0.00681 -1.06453 D37 -1.13963 0.00004 0.00000 0.00172 0.00173 -1.13790 D38 3.03606 0.00025 0.00000 0.00527 0.00527 3.04133 D39 0.96327 0.00019 0.00000 0.00425 0.00425 0.96752 D40 2.84967 0.00088 0.00000 0.01938 0.01939 2.86907 D41 0.80583 0.00012 0.00000 0.01486 0.01486 0.82069 D42 -1.27364 -0.00057 0.00000 0.00951 0.00950 -1.26414 D43 -2.17673 0.00102 0.00000 0.11468 0.11468 -2.06204 Item Value Threshold Converged? Maximum Force 0.021149 0.000450 NO RMS Force 0.003921 0.000300 NO Maximum Displacement 0.170714 0.001800 NO RMS Displacement 0.040432 0.001200 NO Predicted change in Energy=-1.927003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.152279 2.198733 1.005363 2 6 0 2.349423 1.443788 0.243937 3 1 0 2.357484 1.929312 -0.732541 4 1 0 3.331308 1.016205 0.437082 5 6 0 1.286795 0.365441 0.292165 6 1 0 1.283537 -0.111428 1.275618 7 6 0 -0.096106 0.905747 -0.032164 8 1 0 -0.076713 1.390002 -1.010072 9 1 0 -0.334424 1.673561 0.706950 10 6 0 -1.186669 -0.149086 -0.020514 11 1 0 -1.072276 -0.844962 -0.848341 12 6 0 -1.346988 -0.889652 1.285304 13 1 0 -1.433238 -0.193820 2.120703 14 1 0 -0.486579 -1.536995 1.451056 15 1 0 -2.238779 -1.512020 1.246340 16 8 0 1.514556 -0.651322 -0.682763 17 8 0 2.656637 -1.398787 -0.242759 18 1 0 3.258126 -1.230390 -0.974787 19 8 0 -2.410572 0.611205 -0.296722 20 8 0 -3.389246 -0.177175 -0.643234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090219 0.000000 3 H 1.770595 1.090553 0.000000 4 H 1.763924 1.088224 1.774856 0.000000 5 C 2.149110 1.514707 2.154551 2.150472 0.000000 6 H 2.482860 2.149227 3.057888 2.483559 1.092975 7 C 2.793476 2.519192 2.749239 3.461149 1.519715 8 H 3.111981 2.731587 2.508623 3.721368 2.145857 9 H 2.559013 2.733169 3.063317 3.733971 2.124048 10 C 4.208711 3.887304 4.169861 4.688220 2.545688 11 H 4.806043 4.259046 4.412851 4.950536 2.886355 12 C 4.675612 4.493644 5.073594 5.122326 3.081946 13 H 4.452440 4.529077 5.197910 5.196118 3.324892 14 H 4.595419 4.287787 4.987191 4.703534 2.847305 15 H 5.754055 5.549163 6.073250 6.170307 4.106700 16 O 3.373318 2.438291 2.715267 2.708373 1.426943 17 O 3.841138 2.900257 3.377221 2.597990 2.296761 18 H 4.111299 3.076079 3.294474 2.654415 2.835135 19 O 5.003527 4.862413 4.966055 5.802730 3.752028 20 O 6.250705 6.028840 6.121288 6.910650 4.799454 6 7 8 9 10 6 H 0.000000 7 C 2.156003 0.000000 8 H 3.054333 1.091414 0.000000 9 H 2.475352 1.092073 1.759257 0.000000 10 C 2.789855 1.517279 2.140098 2.139525 0.000000 11 H 3.255630 2.164263 2.452013 3.050625 1.087486 12 C 2.743243 2.554189 3.475510 2.815997 1.509735 13 H 2.846370 2.762573 3.761703 2.587122 2.155831 14 H 2.279546 2.884336 3.846096 3.299169 2.140545 15 H 3.790676 3.474366 4.264699 3.750391 2.137626 16 O 2.044532 2.332804 2.608883 3.279499 2.826204 17 O 2.418298 3.596223 3.979613 4.391779 4.047486 18 H 3.196154 4.086868 4.241327 4.916055 4.672907 19 O 4.079325 2.348085 2.561697 2.538966 1.467063 20 O 5.051852 3.520071 3.682864 3.818397 2.289086 11 12 13 14 15 11 H 0.000000 12 C 2.151721 0.000000 13 H 3.060964 1.090648 0.000000 14 H 2.471675 1.089417 1.774460 0.000000 15 H 2.488651 1.088188 1.775122 1.764295 0.000000 16 O 2.599349 3.481167 4.093681 3.056492 4.306944 17 O 3.818147 4.315461 4.874934 3.573223 5.118138 18 H 4.349359 5.141127 5.715369 4.472308 5.935376 19 O 2.053227 2.426229 2.728954 3.372127 2.630330 20 O 2.419991 2.897878 3.386088 3.828921 2.583771 16 17 18 19 20 16 O 0.000000 17 O 1.434105 0.000000 18 H 1.860278 0.962295 0.000000 19 O 4.141212 5.451568 5.998782 0.000000 20 O 4.926830 6.181053 6.738453 1.303616 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 2.150200 2.196627 1.019427 2 6 0 2.349563 1.448132 0.252232 3 1 0 2.357368 1.941358 -0.720380 4 1 0 3.332203 1.021127 0.442800 5 6 0 1.289198 0.367181 0.291088 6 1 0 1.286171 -0.117435 1.270747 7 6 0 -0.094591 0.907087 -0.030098 8 1 0 -0.075450 1.399080 -1.004141 9 1 0 -0.335138 1.668539 0.714853 10 6 0 -1.182912 -0.150122 -0.027657 11 1 0 -1.066374 -0.839201 -0.860852 12 6 0 -1.342695 -0.901303 1.272149 13 1 0 -1.431097 -0.212267 2.112939 14 1 0 -0.481041 -1.548102 1.433494 15 1 0 -2.233126 -1.525239 1.227551 16 8 0 1.519906 -0.641374 -0.691641 17 8 0 2.663227 -1.389857 -0.256613 18 1 0 3.264940 -1.214413 -0.986799 19 8 0 -2.408213 0.609721 -0.298860 20 8 0 -3.384925 -0.177981 -0.652376 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0742321 0.7819221 0.7164267 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 491.5168282131 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 = 491.5049037569 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003077 -0.001145 0.000059 Ang= -0.38 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865913105 A.U. after 17 cycles NFock= 17 Conv=0.37D-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 0.000290909 0.000024037 -0.000122117 2 6 0.000602390 0.000297043 0.000500252 3 1 -0.000015590 0.000073090 -0.000030090 4 1 0.000265996 0.000484582 0.000196463 5 6 -0.001818750 0.000052297 -0.003180220 6 1 0.000143267 0.000260303 0.000079418 7 6 0.000834805 0.000382925 0.001100882 8 1 0.000261670 0.000161368 0.000022800 9 1 -0.000390515 0.000111088 -0.000204255 10 6 -0.002211801 0.003613160 -0.000178076 11 1 0.000001065 0.000015867 -0.000192329 12 6 0.000099679 -0.000991520 0.000433883 13 1 0.000071219 -0.000002244 0.000125833 14 1 -0.000429888 -0.000152980 0.000123705 15 1 0.000134567 -0.000073036 0.000256388 16 8 0.004058673 -0.002019628 0.005826726 17 8 -0.003168905 0.001963042 -0.005646270 18 1 0.001567387 -0.001431175 0.001439856 19 8 -0.001585107 -0.006266381 -0.001316509 20 8 0.001288931 0.003498161 0.000763661 ------------------------------------------------------------------- Cartesian Forces: Max 0.006266381 RMS 0.001832168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006464107 RMS 0.001159960 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= -1.87D-03 DEPred=-1.93D-03 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9066D-01 Trust test= 9.71D-01 RLast= 1.64D-01 DXMaxT set to 4.91D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00366 0.00417 0.00482 0.00524 Eigenvalues --- 0.00607 0.01168 0.03436 0.03793 0.04213 Eigenvalues --- 0.04837 0.04933 0.05067 0.05639 0.05666 Eigenvalues --- 0.05720 0.05841 0.07499 0.07934 0.08499 Eigenvalues --- 0.12324 0.15650 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16176 0.16398 0.16787 Eigenvalues --- 0.19085 0.19555 0.22114 0.23912 0.25064 Eigenvalues --- 0.29241 0.29579 0.30025 0.31223 0.33937 Eigenvalues --- 0.33958 0.34011 0.34054 0.34065 0.34102 Eigenvalues --- 0.34243 0.34307 0.34344 0.34525 0.35579 Eigenvalues --- 0.37116 0.40937 0.52567 0.58802 RFO step: Lambda=-5.65929418D-04 EMin= 3.29013517D-03 Quartic linear search produced a step of -0.02062. Iteration 1 RMS(Cart)= 0.01696693 RMS(Int)= 0.00016725 Iteration 2 RMS(Cart)= 0.00021758 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06022 -0.00012 0.00025 -0.00235 -0.00211 2.05811 R2 2.06085 0.00006 0.00023 -0.00173 -0.00150 2.05935 R3 2.05644 0.00008 0.00023 -0.00162 -0.00139 2.05505 R4 2.86238 0.00141 0.00045 0.00093 0.00138 2.86377 R5 2.06542 -0.00004 0.00018 -0.00160 -0.00142 2.06401 R6 2.87184 0.00166 0.00052 0.00134 0.00185 2.87370 R7 2.69653 0.00034 0.00049 -0.00316 -0.00266 2.69387 R8 2.06247 0.00006 0.00022 -0.00165 -0.00142 2.06105 R9 2.06372 0.00003 0.00022 -0.00173 -0.00151 2.06221 R10 2.86724 0.00214 0.00051 0.00298 0.00349 2.87073 R11 2.05505 0.00014 0.00019 -0.00112 -0.00094 2.05411 R12 2.85298 0.00142 0.00046 0.00088 0.00134 2.85432 R13 2.77235 -0.00108 0.00058 -0.00780 -0.00722 2.76512 R14 2.06103 0.00009 0.00023 -0.00164 -0.00141 2.05962 R15 2.05870 -0.00023 0.00022 -0.00245 -0.00223 2.05647 R16 2.05638 -0.00008 0.00023 -0.00209 -0.00186 2.05452 R17 2.71007 -0.00284 0.00096 -0.01533 -0.01436 2.69570 R18 1.81847 -0.00037 0.00046 -0.00440 -0.00394 1.81453 R19 2.46348 -0.00329 0.00070 -0.01095 -0.01025 2.45323 A1 1.89484 -0.00014 -0.00006 -0.00108 -0.00114 1.89370 A2 1.88734 -0.00051 -0.00010 -0.00246 -0.00256 1.88478 A3 1.92185 0.00025 0.00008 0.00044 0.00052 1.92236 A4 1.90412 -0.00021 -0.00007 0.00016 0.00009 1.90420 A5 1.92906 -0.00013 0.00010 -0.00154 -0.00144 1.92762 A6 1.92582 0.00072 0.00005 0.00437 0.00442 1.93024 A7 1.91915 -0.00004 -0.00004 -0.00498 -0.00504 1.91412 A8 1.95895 -0.00037 0.00010 -0.00099 -0.00092 1.95803 A9 1.95362 -0.00008 0.00006 0.00210 0.00214 1.95577 A10 1.92243 -0.00013 0.00001 -0.00358 -0.00358 1.91885 A11 1.88006 -0.00024 -0.00011 -0.00121 -0.00131 1.87875 A12 1.82634 0.00089 -0.00002 0.00919 0.00917 1.83550 A13 1.91007 -0.00080 -0.00007 -0.00418 -0.00425 1.90582 A14 1.87980 -0.00018 0.00000 0.00214 0.00214 1.88194 A15 1.98804 0.00180 0.00027 0.00690 0.00718 1.99522 A16 1.87375 0.00018 -0.00012 -0.00220 -0.00233 1.87142 A17 1.90510 -0.00036 -0.00008 -0.00088 -0.00096 1.90415 A18 1.90365 -0.00071 -0.00002 -0.00225 -0.00229 1.90136 A19 1.94272 -0.00026 0.00000 -0.00350 -0.00349 1.93923 A20 2.00864 0.00012 0.00023 0.00076 0.00097 2.00961 A21 1.81100 0.00068 -0.00007 0.00792 0.00785 1.81884 A22 1.93446 -0.00001 0.00001 -0.00345 -0.00344 1.93102 A23 1.85048 -0.00027 -0.00016 -0.00331 -0.00346 1.84703 A24 1.90547 -0.00024 -0.00007 0.00214 0.00205 1.90753 A25 1.93687 -0.00001 0.00010 -0.00067 -0.00057 1.93630 A26 1.91687 0.00039 0.00011 0.00146 0.00157 1.91843 A27 1.91410 0.00031 0.00003 0.00146 0.00149 1.91559 A28 1.90183 -0.00016 -0.00005 -0.00023 -0.00028 1.90155 A29 1.90446 -0.00015 -0.00011 0.00003 -0.00008 1.90438 A30 1.88899 -0.00039 -0.00009 -0.00210 -0.00219 1.88680 A31 1.86384 0.00646 0.00022 0.02346 0.02368 1.88752 A32 1.74485 0.00461 0.00010 0.02726 0.02737 1.77221 A33 1.94221 0.00472 0.00031 0.01588 0.01619 1.95841 D1 -1.04337 -0.00003 -0.00004 -0.00420 -0.00425 -1.04761 D2 1.10310 -0.00048 0.00001 -0.01311 -0.01309 1.09001 D3 -3.13236 0.00035 0.00009 -0.00070 -0.00061 -3.13298 D4 -3.13683 0.00007 -0.00007 -0.00216 -0.00224 -3.13907 D5 -0.99037 -0.00038 -0.00002 -0.01107 -0.01108 -1.00145 D6 1.05736 0.00045 0.00006 0.00134 0.00140 1.05876 D7 1.03874 -0.00005 -0.00008 -0.00423 -0.00431 1.03443 D8 -3.09798 -0.00050 -0.00002 -0.01313 -0.01315 -3.11114 D9 -1.05026 0.00033 0.00006 -0.00073 -0.00067 -1.05093 D10 0.98464 -0.00001 0.00000 -0.01063 -0.01063 0.97401 D11 -1.04706 0.00031 0.00018 -0.00698 -0.00679 -1.05385 D12 3.12236 0.00019 0.00003 -0.01007 -0.01005 3.11231 D13 3.12926 -0.00040 0.00002 -0.02034 -0.02031 3.10894 D14 1.09755 -0.00009 0.00020 -0.01669 -0.01648 1.08108 D15 -1.01621 -0.00021 0.00005 -0.01978 -0.01973 -1.03594 D16 -1.13762 -0.00028 -0.00012 -0.01852 -0.01864 -1.15626 D17 3.11386 0.00004 0.00007 -0.01487 -0.01481 3.09906 D18 1.00010 -0.00008 -0.00009 -0.01796 -0.01806 0.98204 D19 1.24318 -0.00010 -0.00006 -0.00297 -0.00305 1.24013 D20 -0.86861 0.00016 0.00003 0.00272 0.00275 -0.86586 D21 -2.91425 -0.00002 0.00008 0.00284 0.00292 -2.91132 D22 -1.20074 0.00017 0.00023 -0.00482 -0.00460 -1.20534 D23 1.01880 0.00002 0.00044 -0.01206 -0.01162 1.00718 D24 3.09946 0.00024 0.00045 -0.00368 -0.00322 3.09624 D25 0.93970 0.00011 0.00026 -0.00609 -0.00583 0.93387 D26 -3.12394 -0.00004 0.00048 -0.01332 -0.01285 -3.13679 D27 -1.04328 0.00019 0.00048 -0.00494 -0.00445 -1.04773 D28 2.98202 -0.00028 0.00006 -0.01050 -0.01045 2.97158 D29 -1.08162 -0.00043 0.00028 -0.01774 -0.01747 -1.09909 D30 0.99904 -0.00021 0.00028 -0.00936 -0.00907 0.98997 D31 0.88951 0.00029 -0.00002 -0.00559 -0.00561 0.88390 D32 -1.21444 0.00024 -0.00009 -0.00583 -0.00592 -1.22037 D33 2.99493 0.00030 -0.00007 -0.00503 -0.00510 2.98983 D34 3.11323 0.00002 0.00019 -0.01284 -0.01264 3.10059 D35 1.00928 -0.00003 0.00012 -0.01308 -0.01295 0.99632 D36 -1.06453 0.00003 0.00014 -0.01227 -0.01213 -1.07666 D37 -1.13790 -0.00047 -0.00004 -0.01757 -0.01760 -1.15550 D38 3.04133 -0.00052 -0.00011 -0.01781 -0.01791 3.02342 D39 0.96752 -0.00046 -0.00009 -0.01700 -0.01709 0.95043 D40 2.86907 -0.00011 -0.00040 0.00908 0.00867 2.87773 D41 0.82069 0.00000 -0.00031 0.01085 0.01055 0.83124 D42 -1.26414 0.00029 -0.00020 0.01566 0.01547 -1.24867 D43 -2.06204 0.00012 -0.00236 0.04290 0.04054 -2.02150 Item Value Threshold Converged? Maximum Force 0.006464 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.050219 0.001800 NO RMS Displacement 0.017018 0.001200 NO Predicted change in Energy=-2.855002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.149236 2.214706 0.982647 2 6 0 2.350674 1.449320 0.234477 3 1 0 2.359972 1.920294 -0.748211 4 1 0 3.333688 1.031134 0.438026 5 6 0 1.289231 0.369334 0.293844 6 1 0 1.289155 -0.092072 1.283824 7 6 0 -0.096227 0.907540 -0.027648 8 1 0 -0.074277 1.394434 -1.003349 9 1 0 -0.336420 1.674288 0.710788 10 6 0 -1.192747 -0.143817 -0.021322 11 1 0 -1.080685 -0.831377 -0.855738 12 6 0 -1.347617 -0.901751 1.275977 13 1 0 -1.418923 -0.217117 2.121009 14 1 0 -0.493690 -1.559625 1.425211 15 1 0 -2.244328 -1.515347 1.238294 16 8 0 1.520249 -0.661511 -0.663305 17 8 0 2.654885 -1.415122 -0.239527 18 1 0 3.278287 -1.238664 -0.948212 19 8 0 -2.416753 0.612085 -0.288703 20 8 0 -3.405158 -0.158375 -0.627461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089105 0.000000 3 H 1.768320 1.089760 0.000000 4 H 1.760789 1.087487 1.773665 0.000000 5 C 2.149292 1.515440 2.153565 2.153734 0.000000 6 H 2.480256 2.145657 3.053757 2.481346 1.092225 7 C 2.787738 2.519833 2.752779 3.463588 1.520696 8 H 3.092092 2.723162 2.503435 3.718033 2.143057 9 H 2.558212 2.738240 3.075666 3.736006 2.125910 10 C 4.211821 3.893501 4.172616 4.698949 2.553990 11 H 4.805275 4.261968 4.406968 4.962808 2.894779 12 C 4.693221 4.504399 5.080107 5.133499 3.087589 13 H 4.465579 4.532756 5.203940 5.194023 3.319120 14 H 4.628876 4.308365 4.997698 4.726033 2.860014 15 H 5.769060 5.559761 6.078602 6.183789 4.114614 16 O 3.373041 2.439513 2.716258 2.714136 1.425533 17 O 3.863294 2.919290 3.386847 2.627550 2.309497 18 H 4.114454 3.079688 3.295803 2.660208 2.843361 19 O 5.003297 4.868577 4.973897 5.811308 3.759336 20 O 6.251020 6.037982 6.129613 6.925477 4.812958 6 7 8 9 10 6 H 0.000000 7 C 2.153709 0.000000 8 H 3.049558 1.090661 0.000000 9 H 2.467973 1.091276 1.756503 0.000000 10 C 2.804625 1.519127 2.140460 2.138875 0.000000 11 H 3.277261 2.163035 2.447219 3.047341 1.086990 12 C 2.758298 2.557136 3.476951 2.824523 1.510441 13 H 2.837288 2.762446 3.763879 2.595756 2.155484 14 H 2.313490 2.890619 3.847113 3.315619 2.141414 15 H 3.809631 3.476683 4.266253 3.753951 2.138586 16 O 2.041808 2.340721 2.623938 3.285013 2.835577 17 O 2.436448 3.606697 3.990658 4.404028 4.058091 18 H 3.202078 4.103775 4.263323 4.929876 4.695525 19 O 4.086861 2.353781 2.570989 2.540677 1.463240 20 O 5.068923 3.527743 3.694222 3.816636 2.293987 11 12 13 14 15 11 H 0.000000 12 C 2.149515 0.000000 13 H 3.058225 1.089902 0.000000 14 H 2.465287 1.088238 1.772715 0.000000 15 H 2.491355 1.087204 1.773663 1.761146 0.000000 16 O 2.613569 3.470330 4.072914 3.037180 4.303157 17 O 3.830791 4.310490 4.858319 3.564514 5.118231 18 H 4.378935 5.143881 5.703285 4.468105 5.946145 19 O 2.046995 2.425484 2.736777 3.369273 2.624388 20 O 2.430682 2.899855 3.391558 3.828003 2.582622 16 17 18 19 20 16 O 0.000000 17 O 1.426505 0.000000 18 H 1.872157 0.960209 0.000000 19 O 4.154800 5.462005 6.024425 0.000000 20 O 4.951168 6.201131 6.777783 1.298195 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 2.142007 2.211184 1.012828 2 6 0 2.348390 1.458909 0.252803 3 1 0 2.356767 1.945616 -0.722196 4 1 0 3.333193 1.042435 0.451151 5 6 0 1.292303 0.372813 0.293209 6 1 0 1.293089 -0.104398 1.275667 7 6 0 -0.095368 0.909167 -0.021768 8 1 0 -0.074429 1.411745 -0.989506 9 1 0 -0.340499 1.662768 0.728486 10 6 0 -1.186598 -0.147628 -0.033992 11 1 0 -1.069854 -0.821153 -0.879143 12 6 0 -1.339566 -0.927027 1.250754 13 1 0 -1.415556 -0.256394 2.106536 14 1 0 -0.482563 -1.582929 1.390753 15 1 0 -2.233125 -1.544418 1.201851 16 8 0 1.529908 -0.641386 -0.679976 17 8 0 2.667693 -1.396009 -0.266567 18 1 0 3.291242 -1.205096 -0.971364 19 8 0 -2.413993 0.606332 -0.291125 20 8 0 -3.398013 -0.163533 -0.643720 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0711718 0.7799389 0.7120615 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 491.2055387576 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 = 491.1936083515 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003910 -0.000142 -0.000491 Ang= -0.45 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) = -497.866173257 A.U. after 15 cycles NFock= 15 Conv=0.88D-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 0.000018523 0.000488803 0.000410866 2 6 -0.000115426 0.000159352 -0.000137236 3 1 0.000149166 0.000343322 -0.000562158 4 1 0.000612357 -0.000184026 0.000173831 5 6 0.000243545 -0.000742199 0.000207068 6 1 0.000021717 -0.000251403 0.000809224 7 6 0.000011170 -0.000231307 -0.000448330 8 1 -0.000106755 0.000392038 -0.000575452 9 1 0.000038884 0.000344223 0.000381745 10 6 -0.000774381 0.000046329 -0.000448886 11 1 0.000360187 -0.000570774 -0.000533470 12 6 0.000233961 -0.000176482 0.000303577 13 1 -0.000047090 0.000278748 0.000596064 14 1 0.000441716 -0.000343893 0.000081090 15 1 -0.000511492 -0.000290264 0.000033540 16 8 0.000563939 -0.000909632 -0.000306262 17 8 -0.002405608 0.000344653 0.001360113 18 1 0.001002821 0.000779632 -0.001370892 19 8 0.000750925 0.001068164 0.000201108 20 8 -0.000488161 -0.000545284 -0.000175541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405608 RMS 0.000596826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001806239 RMS 0.000429401 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= -2.60D-04 DEPred=-2.86D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-02 DXNew= 8.2519D-01 2.9342D-01 Trust test= 9.11D-01 RLast= 9.78D-02 DXMaxT set to 4.91D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00363 0.00415 0.00463 0.00498 Eigenvalues --- 0.00608 0.01169 0.03403 0.03777 0.04264 Eigenvalues --- 0.04821 0.04900 0.05117 0.05626 0.05662 Eigenvalues --- 0.05714 0.05828 0.07466 0.07929 0.08571 Eigenvalues --- 0.12410 0.15918 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16164 0.16561 0.17311 Eigenvalues --- 0.19196 0.19717 0.22160 0.24717 0.25265 Eigenvalues --- 0.29279 0.29640 0.29897 0.30538 0.33936 Eigenvalues --- 0.33970 0.34023 0.34059 0.34066 0.34180 Eigenvalues --- 0.34278 0.34343 0.34459 0.34629 0.36299 Eigenvalues --- 0.37598 0.40983 0.54060 0.59981 RFO step: Lambda=-8.99474132D-05 EMin= 3.26221364D-03 Quartic linear search produced a step of -0.07371. Iteration 1 RMS(Cart)= 0.01711000 RMS(Int)= 0.00068131 Iteration 2 RMS(Cart)= 0.00064555 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05811 0.00062 0.00016 0.00119 0.00134 2.05945 R2 2.05935 0.00066 0.00011 0.00141 0.00152 2.06087 R3 2.05505 0.00066 0.00010 0.00142 0.00153 2.05658 R4 2.86377 0.00105 -0.00010 0.00351 0.00340 2.86717 R5 2.06401 0.00084 0.00010 0.00194 0.00204 2.06605 R6 2.87370 0.00020 -0.00014 0.00100 0.00087 2.87457 R7 2.69387 -0.00008 0.00020 -0.00082 -0.00063 2.69324 R8 2.06105 0.00069 0.00010 0.00152 0.00162 2.06267 R9 2.06221 0.00049 0.00011 0.00097 0.00108 2.06330 R10 2.87073 0.00040 -0.00026 0.00200 0.00174 2.87247 R11 2.05411 0.00081 0.00007 0.00192 0.00199 2.05610 R12 2.85432 0.00112 -0.00010 0.00368 0.00359 2.85791 R13 2.76512 0.00005 0.00053 -0.00156 -0.00102 2.76410 R14 2.05962 0.00064 0.00010 0.00139 0.00149 2.06111 R15 2.05647 0.00057 0.00016 0.00100 0.00116 2.05763 R16 2.05452 0.00059 0.00014 0.00113 0.00126 2.05578 R17 2.69570 -0.00171 0.00106 -0.00755 -0.00650 2.68921 R18 1.81453 0.00181 0.00029 0.00223 0.00252 1.81705 R19 2.45323 0.00074 0.00076 -0.00126 -0.00051 2.45273 A1 1.89370 -0.00013 0.00008 -0.00061 -0.00052 1.89317 A2 1.88478 -0.00013 0.00019 -0.00169 -0.00150 1.88328 A3 1.92236 0.00015 -0.00004 0.00099 0.00096 1.92332 A4 1.90420 -0.00011 -0.00001 -0.00061 -0.00061 1.90359 A5 1.92762 0.00019 0.00011 0.00095 0.00106 1.92867 A6 1.93024 0.00001 -0.00033 0.00086 0.00053 1.93077 A7 1.91412 -0.00012 0.00037 -0.00074 -0.00037 1.91375 A8 1.95803 0.00014 0.00007 -0.00034 -0.00027 1.95775 A9 1.95577 0.00017 -0.00016 0.00065 0.00049 1.95626 A10 1.91885 0.00009 0.00026 0.00017 0.00043 1.91928 A11 1.87875 0.00015 0.00010 0.00163 0.00172 1.88047 A12 1.83550 -0.00044 -0.00068 -0.00128 -0.00195 1.83355 A13 1.90582 0.00023 0.00031 0.00123 0.00154 1.90736 A14 1.88194 -0.00011 -0.00016 -0.00143 -0.00159 1.88035 A15 1.99522 -0.00025 -0.00053 0.00054 0.00001 1.99523 A16 1.87142 -0.00006 0.00017 -0.00069 -0.00052 1.87090 A17 1.90415 0.00001 0.00007 0.00043 0.00050 1.90465 A18 1.90136 0.00018 0.00017 -0.00019 -0.00002 1.90134 A19 1.93923 0.00005 0.00026 -0.00139 -0.00113 1.93810 A20 2.00961 0.00001 -0.00007 -0.00059 -0.00066 2.00895 A21 1.81884 -0.00045 -0.00058 -0.00109 -0.00166 1.81718 A22 1.93102 -0.00011 0.00025 -0.00101 -0.00076 1.93026 A23 1.84703 0.00016 0.00025 0.00213 0.00238 1.84941 A24 1.90753 0.00035 -0.00015 0.00234 0.00219 1.90971 A25 1.93630 0.00022 0.00004 0.00119 0.00123 1.93753 A26 1.91843 -0.00004 -0.00012 0.00014 0.00002 1.91846 A27 1.91559 0.00000 -0.00011 0.00031 0.00020 1.91579 A28 1.90155 -0.00009 0.00002 -0.00048 -0.00045 1.90110 A29 1.90438 -0.00011 0.00001 -0.00066 -0.00065 1.90373 A30 1.88680 0.00000 0.00016 -0.00057 -0.00041 1.88639 A31 1.88752 -0.00121 -0.00175 0.00093 -0.00082 1.88670 A32 1.77221 -0.00071 -0.00202 0.00213 0.00012 1.77233 A33 1.95841 -0.00032 -0.00119 0.00246 0.00127 1.95968 D1 -1.04761 0.00005 0.00031 -0.00309 -0.00277 -1.05039 D2 1.09001 0.00018 0.00096 -0.00363 -0.00267 1.08734 D3 -3.13298 -0.00016 0.00004 -0.00505 -0.00501 -3.13798 D4 -3.13907 -0.00001 0.00017 -0.00358 -0.00341 3.14071 D5 -1.00145 0.00012 0.00082 -0.00412 -0.00330 -1.00475 D6 1.05876 -0.00022 -0.00010 -0.00554 -0.00564 1.05311 D7 1.03443 0.00000 0.00032 -0.00401 -0.00369 1.03074 D8 -3.11114 0.00013 0.00097 -0.00455 -0.00358 -3.11472 D9 -1.05093 -0.00022 0.00005 -0.00597 -0.00592 -1.05685 D10 0.97401 -0.00002 0.00078 -0.00702 -0.00624 0.96777 D11 -1.05385 -0.00002 0.00050 -0.00607 -0.00557 -1.05943 D12 3.11231 -0.00001 0.00074 -0.00515 -0.00441 3.10791 D13 3.10894 -0.00001 0.00150 -0.00808 -0.00659 3.10236 D14 1.08108 -0.00001 0.00121 -0.00713 -0.00592 1.07516 D15 -1.03594 0.00001 0.00145 -0.00621 -0.00475 -1.04069 D16 -1.15626 -0.00002 0.00137 -0.00679 -0.00541 -1.16168 D17 3.09906 -0.00002 0.00109 -0.00584 -0.00475 3.09431 D18 0.98204 -0.00001 0.00133 -0.00491 -0.00358 0.97846 D19 1.24013 -0.00002 0.00022 -0.00246 -0.00223 1.23789 D20 -0.86586 -0.00007 -0.00020 -0.00302 -0.00322 -0.86908 D21 -2.91132 -0.00003 -0.00022 -0.00333 -0.00355 -2.91487 D22 -1.20534 -0.00010 0.00034 -0.00673 -0.00639 -1.21173 D23 1.00718 -0.00020 0.00086 -0.00983 -0.00897 0.99821 D24 3.09624 -0.00007 0.00024 -0.00801 -0.00777 3.08847 D25 0.93387 0.00004 0.00043 -0.00443 -0.00400 0.92988 D26 -3.13679 -0.00007 0.00095 -0.00752 -0.00658 3.13982 D27 -1.04773 0.00007 0.00033 -0.00571 -0.00538 -1.05311 D28 2.97158 0.00008 0.00077 -0.00512 -0.00435 2.96723 D29 -1.09909 -0.00003 0.00129 -0.00822 -0.00693 -1.10602 D30 0.98997 0.00011 0.00067 -0.00640 -0.00573 0.98424 D31 0.88390 -0.00011 0.00041 -0.00455 -0.00413 0.87976 D32 -1.22037 -0.00012 0.00044 -0.00481 -0.00438 -1.22475 D33 2.98983 -0.00011 0.00038 -0.00439 -0.00402 2.98581 D34 3.10059 -0.00013 0.00093 -0.00783 -0.00689 3.09369 D35 0.99632 -0.00015 0.00095 -0.00809 -0.00714 0.98918 D36 -1.07666 -0.00013 0.00089 -0.00767 -0.00678 -1.08344 D37 -1.15550 0.00021 0.00130 -0.00444 -0.00314 -1.15864 D38 3.02342 0.00019 0.00132 -0.00470 -0.00338 3.02003 D39 0.95043 0.00021 0.00126 -0.00428 -0.00302 0.94741 D40 2.87773 0.00000 -0.00064 0.00283 0.00219 2.87993 D41 0.83124 0.00008 -0.00078 0.00396 0.00319 0.83443 D42 -1.24867 -0.00006 -0.00114 0.00274 0.00160 -1.24707 D43 -2.02150 0.00050 -0.00299 0.09678 0.09379 -1.92771 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.109175 0.001800 NO RMS Displacement 0.017234 0.001200 NO Predicted change in Energy=-4.730651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.154353 2.214650 0.969152 2 6 0 2.353421 1.442228 0.226567 3 1 0 2.366391 1.906628 -0.760093 4 1 0 3.335801 1.022900 0.435081 5 6 0 1.287343 0.364680 0.292816 6 1 0 1.287119 -0.091679 1.286321 7 6 0 -0.096963 0.906096 -0.030418 8 1 0 -0.074306 1.394033 -1.006542 9 1 0 -0.334811 1.673728 0.708707 10 6 0 -1.196797 -0.143121 -0.023437 11 1 0 -1.088508 -0.828256 -0.861710 12 6 0 -1.345883 -0.907789 1.272798 13 1 0 -1.406496 -0.227684 2.123321 14 1 0 -0.494336 -1.571989 1.411734 15 1 0 -2.246928 -1.516447 1.239353 16 8 0 1.511854 -0.670569 -0.660625 17 8 0 2.644169 -1.422222 -0.238722 18 1 0 3.294407 -1.180891 -0.904690 19 8 0 -2.418350 0.618801 -0.281835 20 8 0 -3.412926 -0.144737 -0.617156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089815 0.000000 3 H 1.769216 1.090565 0.000000 4 H 1.761057 1.088295 1.774591 0.000000 5 C 2.152098 1.517241 2.156516 2.156310 0.000000 6 H 2.484320 2.147778 3.057102 2.482739 1.093306 7 C 2.789243 2.521480 2.757100 3.466150 1.521155 8 H 3.089288 2.723369 2.506091 3.720866 2.145224 9 H 2.560541 2.740920 3.083522 3.737893 2.125548 10 C 4.215985 3.896137 4.176176 4.702583 2.555158 11 H 4.809104 4.264542 4.407521 4.968194 2.898395 12 C 4.700371 4.505778 5.082771 5.132981 3.084384 13 H 4.469536 4.530260 5.206154 5.186857 3.310349 14 H 4.642206 4.312754 5.000137 4.728345 2.859554 15 H 5.776277 5.562617 6.082593 6.185629 4.114079 16 O 3.375422 2.441160 2.716997 2.719410 1.425201 17 O 3.863382 2.916523 3.380862 2.628875 2.305760 18 H 4.042364 3.007649 3.227211 2.579417 2.801985 19 O 5.002131 4.868912 4.978049 5.812703 3.758585 20 O 6.251214 6.039957 6.134251 6.929350 4.814570 6 7 8 9 10 6 H 0.000000 7 C 2.155235 0.000000 8 H 3.052547 1.091519 0.000000 9 H 2.465960 1.091850 1.757319 0.000000 10 C 2.808550 1.520047 2.142271 2.140093 0.000000 11 H 3.286364 2.163836 2.447070 3.048638 1.088043 12 C 2.756613 2.558975 3.480041 2.829257 1.512339 13 H 2.823938 2.763861 3.768387 2.600963 2.158633 14 H 2.319618 2.894584 3.849906 3.324812 2.143556 15 H 3.810729 3.478992 4.270273 3.756993 2.140897 16 O 2.043581 2.339087 2.626433 3.283440 2.832138 17 O 2.436737 3.602535 3.988853 4.399642 4.054068 18 H 3.164825 4.076917 4.241325 4.891127 4.693025 19 O 4.085878 2.352570 2.573077 2.536765 1.462698 20 O 5.071140 3.527623 3.696731 3.813072 2.294282 11 12 13 14 15 11 H 0.000000 12 C 2.151439 0.000000 13 H 3.061407 1.090691 0.000000 14 H 2.464697 1.088852 1.773569 0.000000 15 H 2.495999 1.087872 1.774440 1.761925 0.000000 16 O 2.612888 3.458477 4.057496 3.021925 4.295797 17 O 3.830638 4.297657 4.838807 3.549176 5.110423 18 H 4.397288 5.133063 5.672384 4.457954 5.951127 19 O 2.049076 2.428486 2.743203 3.371879 2.627296 20 O 2.435144 2.902902 3.397478 3.830354 2.586072 16 17 18 19 20 16 O 0.000000 17 O 1.423068 0.000000 18 H 1.870158 0.961542 0.000000 19 O 4.153609 5.458639 6.021829 0.000000 20 O 4.952964 6.201902 6.792982 1.297926 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 2.144821 2.206912 1.021313 2 6 0 2.350962 1.455146 0.259704 3 1 0 2.362845 1.944710 -0.714729 4 1 0 3.335806 1.037488 0.459778 5 6 0 1.292351 0.368841 0.295837 6 1 0 1.293143 -0.112772 1.277349 7 6 0 -0.095013 0.908672 -0.016759 8 1 0 -0.073633 1.421564 -0.980035 9 1 0 -0.339893 1.655468 0.741176 10 6 0 -1.187448 -0.148032 -0.039231 11 1 0 -1.072485 -0.810728 -0.894482 12 6 0 -1.334014 -0.946627 1.236674 13 1 0 -1.401292 -0.288940 2.104157 14 1 0 -0.478121 -1.608204 1.360622 15 1 0 -2.230676 -1.560505 1.185528 16 8 0 1.526252 -0.640090 -0.683216 17 8 0 2.662894 -1.394367 -0.277959 18 1 0 3.312888 -1.131547 -0.935985 19 8 0 -2.413759 0.611706 -0.280987 20 8 0 -3.402192 -0.149929 -0.638093 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0791986 0.7806064 0.7119401 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 491.3040755122 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 = 491.2921007060 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004837 -0.000332 0.000149 Ang= -0.56 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) = -497.866212828 A.U. after 15 cycles NFock= 15 Conv=0.37D-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 0.000032176 0.000051436 0.000097257 2 6 -0.000253522 -0.000051410 -0.000212957 3 1 0.000018789 0.000061585 -0.000128580 4 1 0.000233830 0.000031787 0.000192937 5 6 -0.000583498 0.000094202 0.000283613 6 1 0.000045833 -0.000049601 0.000056872 7 6 0.000008548 0.000285033 -0.000094488 8 1 -0.000057599 0.000036938 -0.000087635 9 1 -0.000082653 0.000108148 0.000106918 10 6 -0.000056349 -0.000416323 -0.000084220 11 1 0.000046962 -0.000123854 -0.000029789 12 6 0.000050968 0.000086215 0.000027987 13 1 -0.000019550 0.000062279 0.000099021 14 1 0.000158883 -0.000042668 -0.000074925 15 1 -0.000170390 -0.000021196 -0.000037350 16 8 0.000104093 -0.000139999 0.000172396 17 8 -0.000341517 -0.000178010 0.000015503 18 1 0.000651923 -0.000109256 -0.000405841 19 8 0.000854880 0.001120146 0.000336150 20 8 -0.000641806 -0.000805452 -0.000232868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120146 RMS 0.000292216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001047252 RMS 0.000213975 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.96D-05 DEPred=-4.73D-05 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 8.2519D-01 2.9986D-01 Trust test= 8.36D-01 RLast= 1.00D-01 DXMaxT set to 4.91D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00328 0.00354 0.00402 0.00475 0.00600 Eigenvalues --- 0.00643 0.01165 0.03385 0.03784 0.04265 Eigenvalues --- 0.04821 0.04900 0.05072 0.05619 0.05653 Eigenvalues --- 0.05698 0.05826 0.07461 0.07914 0.08582 Eigenvalues --- 0.12385 0.15162 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16085 0.16115 0.16540 0.17281 Eigenvalues --- 0.19201 0.19735 0.22030 0.23861 0.26484 Eigenvalues --- 0.29274 0.29815 0.30089 0.31731 0.33918 Eigenvalues --- 0.33969 0.34025 0.34060 0.34065 0.34190 Eigenvalues --- 0.34264 0.34323 0.34354 0.34609 0.35204 Eigenvalues --- 0.37985 0.42608 0.52380 0.60429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61720310D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84691 0.15309 Iteration 1 RMS(Cart)= 0.00495950 RMS(Int)= 0.00003137 Iteration 2 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05945 0.00010 -0.00021 0.00061 0.00041 2.05986 R2 2.06087 0.00014 -0.00023 0.00076 0.00053 2.06140 R3 2.05658 0.00024 -0.00023 0.00098 0.00074 2.05732 R4 2.86717 0.00009 -0.00052 0.00111 0.00059 2.86776 R5 2.06605 0.00007 -0.00031 0.00076 0.00045 2.06650 R6 2.87457 0.00003 -0.00013 0.00019 0.00005 2.87462 R7 2.69324 0.00052 0.00010 0.00081 0.00091 2.69415 R8 2.06267 0.00009 -0.00025 0.00068 0.00043 2.06310 R9 2.06330 0.00017 -0.00017 0.00069 0.00053 2.06383 R10 2.87247 -0.00006 -0.00027 0.00015 -0.00012 2.87235 R11 2.05610 0.00011 -0.00030 0.00081 0.00050 2.05661 R12 2.85791 -0.00003 -0.00055 0.00083 0.00028 2.85819 R13 2.76410 -0.00003 0.00016 -0.00037 -0.00022 2.76388 R14 2.06111 0.00012 -0.00023 0.00069 0.00046 2.06157 R15 2.05763 0.00014 -0.00018 0.00067 0.00049 2.05812 R16 2.05578 0.00015 -0.00019 0.00072 0.00053 2.05631 R17 2.68921 0.00028 0.00099 -0.00123 -0.00024 2.68897 R18 1.81705 0.00069 -0.00039 0.00178 0.00140 1.81845 R19 2.45273 0.00103 0.00008 0.00124 0.00132 2.45405 A1 1.89317 0.00000 0.00008 -0.00009 -0.00001 1.89316 A2 1.88328 -0.00013 0.00023 -0.00147 -0.00124 1.88204 A3 1.92332 -0.00002 -0.00015 -0.00008 -0.00022 1.92310 A4 1.90359 -0.00002 0.00009 0.00018 0.00028 1.90387 A5 1.92867 0.00002 -0.00016 0.00066 0.00049 1.92917 A6 1.93077 0.00014 -0.00008 0.00074 0.00066 1.93143 A7 1.91375 0.00003 0.00006 0.00006 0.00012 1.91387 A8 1.95775 -0.00018 0.00004 -0.00101 -0.00097 1.95679 A9 1.95626 0.00005 -0.00008 0.00016 0.00008 1.95634 A10 1.91928 0.00008 -0.00007 0.00065 0.00059 1.91987 A11 1.88047 -0.00002 -0.00026 0.00088 0.00061 1.88109 A12 1.83355 0.00005 0.00030 -0.00068 -0.00038 1.83317 A13 1.90736 0.00014 -0.00024 0.00139 0.00115 1.90851 A14 1.88035 0.00011 0.00024 -0.00017 0.00007 1.88041 A15 1.99523 -0.00030 0.00000 -0.00142 -0.00142 1.99381 A16 1.87090 -0.00005 0.00008 0.00011 0.00019 1.87109 A17 1.90465 0.00006 -0.00008 0.00032 0.00025 1.90490 A18 1.90134 0.00005 0.00000 -0.00016 -0.00016 1.90118 A19 1.93810 0.00008 0.00017 0.00034 0.00051 1.93861 A20 2.00895 -0.00001 0.00010 -0.00065 -0.00055 2.00840 A21 1.81718 -0.00016 0.00025 -0.00175 -0.00150 1.81568 A22 1.93026 -0.00006 0.00012 -0.00022 -0.00010 1.93016 A23 1.84941 0.00006 -0.00036 0.00175 0.00138 1.85079 A24 1.90971 0.00009 -0.00033 0.00069 0.00035 1.91007 A25 1.93753 0.00006 -0.00019 0.00065 0.00046 1.93799 A26 1.91846 -0.00015 0.00000 -0.00081 -0.00081 1.91765 A27 1.91579 -0.00007 -0.00003 -0.00034 -0.00037 1.91542 A28 1.90110 0.00005 0.00007 0.00017 0.00024 1.90134 A29 1.90373 0.00000 0.00010 -0.00016 -0.00006 1.90367 A30 1.88639 0.00011 0.00006 0.00050 0.00056 1.88695 A31 1.88670 0.00105 0.00013 0.00262 0.00275 1.88945 A32 1.77233 0.00059 -0.00002 0.00244 0.00242 1.77475 A33 1.95968 -0.00062 -0.00019 -0.00202 -0.00222 1.95746 D1 -1.05039 0.00001 0.00042 -0.00509 -0.00466 -1.05505 D2 1.08734 0.00001 0.00041 -0.00490 -0.00449 1.08285 D3 -3.13798 -0.00001 0.00077 -0.00634 -0.00557 3.13964 D4 3.14071 0.00001 0.00052 -0.00534 -0.00482 3.13588 D5 -1.00475 0.00000 0.00051 -0.00515 -0.00465 -1.00940 D6 1.05311 -0.00001 0.00086 -0.00659 -0.00573 1.04739 D7 1.03074 -0.00007 0.00057 -0.00650 -0.00593 1.02481 D8 -3.11472 -0.00007 0.00055 -0.00631 -0.00576 -3.12048 D9 -1.05685 -0.00009 0.00091 -0.00774 -0.00684 -1.06369 D10 0.96777 0.00005 0.00096 -0.00027 0.00068 0.96845 D11 -1.05943 -0.00003 0.00085 -0.00105 -0.00020 -1.05962 D12 3.10791 0.00002 0.00067 0.00020 0.00088 3.10878 D13 3.10236 0.00002 0.00101 -0.00042 0.00058 3.10294 D14 1.07516 -0.00006 0.00091 -0.00120 -0.00029 1.07487 D15 -1.04069 -0.00001 0.00073 0.00005 0.00078 -1.03991 D16 -1.16168 0.00005 0.00083 0.00055 0.00138 -1.16030 D17 3.09431 -0.00002 0.00073 -0.00023 0.00050 3.09481 D18 0.97846 0.00003 0.00055 0.00102 0.00157 0.98003 D19 1.23789 0.00004 0.00034 -0.00190 -0.00156 1.23633 D20 -0.86908 -0.00001 0.00049 -0.00266 -0.00216 -0.87124 D21 -2.91487 -0.00011 0.00054 -0.00348 -0.00294 -2.91781 D22 -1.21173 -0.00001 0.00098 -0.00384 -0.00286 -1.21459 D23 0.99821 -0.00003 0.00137 -0.00438 -0.00301 0.99520 D24 3.08847 -0.00003 0.00119 -0.00509 -0.00390 3.08457 D25 0.92988 0.00001 0.00061 -0.00278 -0.00217 0.92771 D26 3.13982 -0.00001 0.00101 -0.00332 -0.00232 3.13750 D27 -1.05311 -0.00001 0.00082 -0.00403 -0.00321 -1.05632 D28 2.96723 0.00002 0.00067 -0.00255 -0.00189 2.96534 D29 -1.10602 0.00000 0.00106 -0.00310 -0.00203 -1.10805 D30 0.98424 0.00000 0.00088 -0.00380 -0.00292 0.98132 D31 0.87976 -0.00007 0.00063 -0.00307 -0.00244 0.87733 D32 -1.22475 -0.00007 0.00067 -0.00318 -0.00251 -1.22725 D33 2.98581 -0.00007 0.00062 -0.00308 -0.00247 2.98335 D34 3.09369 -0.00002 0.00106 -0.00333 -0.00227 3.09142 D35 0.98918 -0.00003 0.00109 -0.00343 -0.00234 0.98685 D36 -1.08344 -0.00002 0.00104 -0.00334 -0.00230 -1.08574 D37 -1.15864 0.00008 0.00048 -0.00092 -0.00044 -1.15908 D38 3.02003 0.00007 0.00052 -0.00102 -0.00050 3.01953 D39 0.94741 0.00007 0.00046 -0.00093 -0.00047 0.94694 D40 2.87993 0.00004 -0.00034 0.00234 0.00200 2.88193 D41 0.83443 0.00000 -0.00049 0.00200 0.00151 0.83594 D42 -1.24707 -0.00002 -0.00024 0.00090 0.00066 -1.24641 D43 -1.92771 -0.00021 -0.01436 -0.00369 -0.01805 -1.94576 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.025552 0.001800 NO RMS Displacement 0.004961 0.001200 NO Predicted change in Energy=-8.753960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.148197 2.219229 0.967842 2 6 0 2.351870 1.443824 0.229311 3 1 0 2.370000 1.904421 -0.759356 4 1 0 3.333983 1.026902 0.445814 5 6 0 1.286088 0.365490 0.294689 6 1 0 1.284285 -0.090130 1.288792 7 6 0 -0.097381 0.907096 -0.031922 8 1 0 -0.073909 1.393916 -1.008838 9 1 0 -0.336716 1.675542 0.706290 10 6 0 -1.196285 -0.143003 -0.024593 11 1 0 -1.088227 -0.828374 -0.863049 12 6 0 -1.343398 -0.907754 1.271990 13 1 0 -1.401497 -0.227935 2.123229 14 1 0 -0.491753 -1.572811 1.408233 15 1 0 -2.245489 -1.515441 1.240049 16 8 0 1.512210 -0.670316 -0.658487 17 8 0 2.645228 -1.422236 -0.239382 18 1 0 3.291204 -1.194412 -0.915252 19 8 0 -2.417506 0.619914 -0.280970 20 8 0 -3.412349 -0.145567 -0.613770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090029 0.000000 3 H 1.769608 1.090844 0.000000 4 H 1.760751 1.088688 1.775314 0.000000 5 C 2.152374 1.517554 2.157356 2.157354 0.000000 6 H 2.486462 2.148315 3.058092 2.481862 1.093542 7 C 2.786367 2.520943 2.758947 3.466532 1.521184 8 H 3.086448 2.723951 2.509093 3.723498 2.146261 9 H 2.557108 2.740383 3.086554 3.736658 2.125828 10 C 4.213150 3.895112 4.177345 4.702477 2.553955 11 H 4.807753 4.265021 4.408884 4.971027 2.898800 12 C 4.696996 4.502456 5.081734 5.128680 3.080660 13 H 4.463616 4.524321 5.203886 5.178138 3.304365 14 H 4.641427 4.310004 4.997921 4.724512 2.856170 15 H 5.772896 5.560085 6.082418 6.182622 4.111404 16 O 3.376225 2.441885 2.715741 2.723763 1.425682 17 O 3.868423 2.918909 3.378279 2.634797 2.308346 18 H 4.062691 3.025337 3.236617 2.605488 2.813848 19 O 4.996297 4.866844 4.979862 5.811496 3.756691 20 O 6.246073 6.038475 6.136710 6.928954 4.812670 6 7 8 9 10 6 H 0.000000 7 C 2.155864 0.000000 8 H 3.053881 1.091746 0.000000 9 H 2.466688 1.092129 1.757852 0.000000 10 C 2.807312 1.519984 2.142565 2.140129 0.000000 11 H 3.286980 2.164349 2.447176 3.049129 1.088310 12 C 2.752001 2.558599 3.480153 2.829636 1.512487 13 H 2.815795 2.762914 3.768652 2.600903 2.159275 14 H 2.316661 2.894739 3.849454 3.326943 2.143294 15 H 3.806992 3.478643 4.270551 3.756418 2.140965 16 O 2.044618 2.339145 2.626704 3.283929 2.831224 17 O 2.441719 3.604266 3.989546 4.402558 4.054602 18 H 3.178833 4.084008 4.246432 4.901820 4.694283 19 O 4.083083 2.351059 2.573192 2.533519 1.462584 20 O 5.067661 3.526423 3.697468 3.810316 2.293049 11 12 13 14 15 11 H 0.000000 12 C 2.151699 0.000000 13 H 3.062111 1.090934 0.000000 14 H 2.463471 1.089111 1.774132 0.000000 15 H 2.496866 1.088150 1.774823 1.762716 0.000000 16 O 2.613255 3.455086 4.052571 3.016901 4.294063 17 O 3.831491 4.296287 4.835729 3.546542 5.110432 18 H 4.395011 5.132810 5.673437 4.455617 5.950071 19 O 2.050204 2.428820 2.744321 3.371939 2.627323 20 O 2.435141 2.901307 3.397274 3.828238 2.583556 16 17 18 19 20 16 O 0.000000 17 O 1.422941 0.000000 18 H 1.872278 0.962282 0.000000 19 O 4.153298 5.459248 6.023576 0.000000 20 O 4.952640 6.201959 6.791803 1.298626 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 2.137847 2.213756 1.015039 2 6 0 2.348810 1.457428 0.258978 3 1 0 2.365827 1.941278 -0.718540 4 1 0 3.333431 1.042614 0.468003 5 6 0 1.290738 0.370206 0.296399 6 1 0 1.289997 -0.108678 1.279509 7 6 0 -0.095886 0.909366 -0.020746 8 1 0 -0.073743 1.419192 -0.985886 9 1 0 -0.342458 1.658487 0.734746 10 6 0 -1.187152 -0.148503 -0.040775 11 1 0 -1.072230 -0.813162 -0.894848 12 6 0 -1.331637 -0.944588 1.237110 13 1 0 -1.396591 -0.285421 2.103953 14 1 0 -0.475496 -1.606514 1.359746 15 1 0 -2.229218 -1.557837 1.188701 16 8 0 1.526523 -0.641232 -0.680314 17 8 0 2.664021 -1.394623 -0.276254 18 1 0 3.309849 -1.146314 -0.945010 19 8 0 -2.413297 0.611417 -0.282108 20 8 0 -3.401804 -0.153168 -0.635227 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0776673 0.7810694 0.7120857 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 491.2891416044 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 = 491.2771697195 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000954 -0.000017 -0.000191 Ang= 0.11 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) = -497.866220284 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 -0.000021944 -0.000014944 -0.000006113 2 6 0.000040267 -0.000109006 -0.000025270 3 1 -0.000017648 -0.000056831 0.000044399 4 1 -0.000011796 0.000014568 -0.000002188 5 6 0.000111190 0.000197160 0.000056311 6 1 0.000026258 0.000015191 -0.000095778 7 6 0.000123742 0.000057051 -0.000011599 8 1 0.000034390 -0.000049369 0.000068809 9 1 -0.000027346 -0.000046610 -0.000015882 10 6 0.000027903 -0.000037537 0.000070768 11 1 -0.000058332 0.000065009 0.000077840 12 6 -0.000010954 -0.000017472 0.000016748 13 1 0.000001086 -0.000021880 -0.000047422 14 1 -0.000029794 0.000023536 -0.000042927 15 1 0.000013358 0.000042520 -0.000009120 16 8 -0.000146408 0.000035953 -0.000153171 17 8 0.000180424 -0.000047176 0.000096521 18 1 -0.000113629 0.000048488 0.000038357 19 8 0.000350848 0.000173859 0.000086528 20 8 -0.000471615 -0.000272510 -0.000146812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471615 RMS 0.000110394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000560146 RMS 0.000081095 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= -7.46D-06 DEPred=-8.75D-06 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 8.2519D-01 8.2957D-02 Trust test= 8.52D-01 RLast= 2.77D-02 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00320 0.00352 0.00386 0.00472 0.00600 Eigenvalues --- 0.00651 0.01146 0.03411 0.03801 0.04275 Eigenvalues --- 0.04828 0.04903 0.05293 0.05601 0.05653 Eigenvalues --- 0.05715 0.05832 0.07443 0.07925 0.08558 Eigenvalues --- 0.12447 0.15604 0.15998 0.16000 0.16000 Eigenvalues --- 0.16021 0.16087 0.16490 0.16625 0.17266 Eigenvalues --- 0.19195 0.19856 0.22487 0.25326 0.27627 Eigenvalues --- 0.29436 0.29943 0.30580 0.32702 0.33890 Eigenvalues --- 0.33970 0.34012 0.34059 0.34082 0.34189 Eigenvalues --- 0.34259 0.34326 0.34410 0.35284 0.36163 Eigenvalues --- 0.38028 0.43161 0.51358 0.58672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.00552142D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86739 0.12853 0.00408 Iteration 1 RMS(Cart)= 0.00147397 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05986 -0.00001 -0.00006 0.00008 0.00002 2.05987 R2 2.06140 -0.00007 -0.00008 -0.00003 -0.00011 2.06129 R3 2.05732 -0.00002 -0.00010 0.00014 0.00003 2.05736 R4 2.86776 -0.00013 -0.00009 -0.00023 -0.00033 2.86744 R5 2.06650 -0.00009 -0.00007 -0.00014 -0.00021 2.06629 R6 2.87462 0.00000 -0.00001 0.00004 0.00003 2.87465 R7 2.69415 -0.00003 -0.00012 0.00021 0.00009 2.69424 R8 2.06310 -0.00008 -0.00006 -0.00011 -0.00017 2.06293 R9 2.06383 -0.00004 -0.00007 0.00004 -0.00004 2.06379 R10 2.87235 0.00016 0.00001 0.00044 0.00045 2.87280 R11 2.05661 -0.00011 -0.00008 -0.00015 -0.00022 2.05638 R12 2.85819 -0.00008 -0.00005 -0.00019 -0.00024 2.85794 R13 2.76388 0.00006 0.00003 0.00015 0.00018 2.76407 R14 2.06157 -0.00005 -0.00007 -0.00002 -0.00009 2.06148 R15 2.05812 -0.00004 -0.00007 0.00002 -0.00005 2.05807 R16 2.05631 -0.00003 -0.00007 0.00005 -0.00003 2.05628 R17 2.68897 0.00009 0.00006 0.00033 0.00039 2.68936 R18 1.81845 -0.00009 -0.00020 0.00020 0.00001 1.81846 R19 2.45405 0.00056 -0.00017 0.00117 0.00100 2.45504 A1 1.89316 0.00003 0.00000 0.00011 0.00011 1.89328 A2 1.88204 0.00001 0.00017 -0.00019 -0.00002 1.88202 A3 1.92310 -0.00003 0.00003 -0.00022 -0.00019 1.92290 A4 1.90387 0.00001 -0.00003 0.00013 0.00009 1.90396 A5 1.92917 -0.00005 -0.00007 -0.00017 -0.00024 1.92893 A6 1.93143 0.00003 -0.00009 0.00034 0.00025 1.93168 A7 1.91387 -0.00002 -0.00001 -0.00005 -0.00007 1.91380 A8 1.95679 0.00009 0.00013 0.00027 0.00040 1.95719 A9 1.95634 -0.00005 -0.00001 -0.00028 -0.00030 1.95604 A10 1.91987 -0.00001 -0.00008 0.00032 0.00024 1.92011 A11 1.88109 0.00001 -0.00009 -0.00014 -0.00023 1.88085 A12 1.83317 -0.00002 0.00006 -0.00012 -0.00006 1.83311 A13 1.90851 -0.00007 -0.00016 -0.00020 -0.00035 1.90816 A14 1.88041 0.00000 0.00000 0.00024 0.00024 1.88066 A15 1.99381 0.00012 0.00019 0.00014 0.00032 1.99413 A16 1.87109 0.00003 -0.00002 0.00014 0.00012 1.87121 A17 1.90490 -0.00002 -0.00003 -0.00004 -0.00008 1.90482 A18 1.90118 -0.00006 0.00002 -0.00028 -0.00026 1.90092 A19 1.93861 0.00000 -0.00006 0.00026 0.00019 1.93880 A20 2.00840 0.00002 0.00008 0.00018 0.00026 2.00866 A21 1.81568 0.00006 0.00021 0.00011 0.00031 1.81600 A22 1.93016 -0.00001 0.00002 -0.00024 -0.00022 1.92994 A23 1.85079 -0.00003 -0.00019 -0.00032 -0.00051 1.85028 A24 1.91007 -0.00003 -0.00006 -0.00002 -0.00007 1.90999 A25 1.93799 0.00000 -0.00007 0.00009 0.00003 1.93802 A26 1.91765 -0.00004 0.00011 -0.00039 -0.00028 1.91736 A27 1.91542 -0.00002 0.00005 -0.00025 -0.00020 1.91522 A28 1.90134 0.00003 -0.00003 0.00028 0.00025 1.90159 A29 1.90367 0.00001 0.00001 0.00001 0.00002 1.90369 A30 1.88695 0.00003 -0.00007 0.00027 0.00020 1.88715 A31 1.88945 -0.00027 -0.00036 -0.00020 -0.00056 1.88890 A32 1.77475 -0.00016 -0.00032 -0.00025 -0.00057 1.77418 A33 1.95746 0.00017 0.00029 0.00001 0.00030 1.95776 D1 -1.05505 -0.00003 0.00063 -0.00268 -0.00205 -1.05711 D2 1.08285 0.00000 0.00061 -0.00213 -0.00152 1.08132 D3 3.13964 0.00000 0.00076 -0.00228 -0.00152 3.13811 D4 3.13588 -0.00002 0.00065 -0.00257 -0.00192 3.13397 D5 -1.00940 0.00001 0.00063 -0.00202 -0.00139 -1.01079 D6 1.04739 0.00001 0.00078 -0.00217 -0.00139 1.04600 D7 1.02481 -0.00002 0.00080 -0.00284 -0.00204 1.02276 D8 -3.12048 0.00001 0.00078 -0.00229 -0.00151 -3.12199 D9 -1.06369 0.00001 0.00093 -0.00245 -0.00152 -1.06520 D10 0.96845 -0.00002 -0.00006 -0.00114 -0.00121 0.96725 D11 -1.05962 -0.00002 0.00005 -0.00134 -0.00129 -1.06091 D12 3.10878 -0.00002 -0.00010 -0.00125 -0.00135 3.10744 D13 3.10294 0.00000 -0.00005 -0.00080 -0.00085 3.10209 D14 1.07487 0.00001 0.00006 -0.00100 -0.00093 1.07393 D15 -1.03991 0.00001 -0.00008 -0.00090 -0.00099 -1.04090 D16 -1.16030 -0.00001 -0.00016 -0.00088 -0.00104 -1.16134 D17 3.09481 0.00000 -0.00005 -0.00108 -0.00112 3.09369 D18 0.98003 0.00000 -0.00019 -0.00098 -0.00118 0.97885 D19 1.23633 -0.00006 0.00022 -0.00204 -0.00182 1.23451 D20 -0.87124 -0.00001 0.00030 -0.00170 -0.00140 -0.87264 D21 -2.91781 0.00001 0.00040 -0.00194 -0.00154 -2.91935 D22 -1.21459 0.00002 0.00041 0.00006 0.00047 -1.21412 D23 0.99520 0.00002 0.00044 0.00011 0.00054 0.99574 D24 3.08457 0.00003 0.00055 0.00026 0.00081 3.08538 D25 0.92771 -0.00001 0.00030 -0.00013 0.00018 0.92788 D26 3.13750 0.00000 0.00033 -0.00008 0.00025 3.13775 D27 -1.05632 0.00000 0.00045 0.00007 0.00052 -1.05580 D28 2.96534 -0.00002 0.00027 -0.00014 0.00013 2.96548 D29 -1.10805 -0.00001 0.00030 -0.00009 0.00021 -1.10784 D30 0.98132 -0.00001 0.00041 0.00006 0.00047 0.98179 D31 0.87733 0.00001 0.00034 -0.00167 -0.00133 0.87600 D32 -1.22725 0.00001 0.00035 -0.00181 -0.00146 -1.22872 D33 2.98335 0.00001 0.00034 -0.00176 -0.00142 2.98193 D34 3.09142 0.00002 0.00033 -0.00137 -0.00104 3.09038 D35 0.98685 0.00001 0.00034 -0.00152 -0.00118 0.98567 D36 -1.08574 0.00002 0.00033 -0.00147 -0.00113 -1.08688 D37 -1.15908 -0.00005 0.00007 -0.00191 -0.00184 -1.16092 D38 3.01953 -0.00005 0.00008 -0.00205 -0.00197 3.01756 D39 0.94694 -0.00005 0.00007 -0.00200 -0.00193 0.94501 D40 2.88193 -0.00001 -0.00027 0.00046 0.00018 2.88211 D41 0.83594 -0.00002 -0.00021 0.00026 0.00005 0.83598 D42 -1.24641 0.00003 -0.00009 0.00073 0.00064 -1.24578 D43 -1.94576 0.00004 0.00201 0.00131 0.00332 -1.94243 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007482 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-1.004273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.148673 2.219818 0.965598 2 6 0 2.352564 1.443157 0.228435 3 1 0 2.371140 1.901966 -0.760990 4 1 0 3.334503 1.026401 0.446134 5 6 0 1.286382 0.365539 0.295085 6 1 0 1.285309 -0.089723 1.289234 7 6 0 -0.097239 0.907097 -0.031032 8 1 0 -0.073656 1.394181 -1.007713 9 1 0 -0.336790 1.675181 0.707458 10 6 0 -1.196473 -0.143001 -0.024198 11 1 0 -1.088511 -0.828219 -0.862638 12 6 0 -1.344342 -0.908108 1.271941 13 1 0 -1.401322 -0.228669 2.123501 14 1 0 -0.493552 -1.574386 1.407339 15 1 0 -2.247350 -1.514389 1.239741 16 8 0 1.511798 -0.670832 -0.657720 17 8 0 2.646456 -1.421047 -0.239306 18 1 0 3.291814 -1.190453 -0.914832 19 8 0 -2.417790 0.619759 -0.281140 20 8 0 -3.413061 -0.145915 -0.614274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090038 0.000000 3 H 1.769641 1.090786 0.000000 4 H 1.760761 1.088707 1.775340 0.000000 5 C 2.152089 1.517382 2.156989 2.157395 0.000000 6 H 2.486789 2.148033 3.057658 2.481077 1.093433 7 C 2.785791 2.521154 2.759619 3.466810 1.521198 8 H 3.084539 2.723417 2.509132 3.723504 2.145947 9 H 2.557498 2.741518 3.088795 3.737325 2.126006 10 C 4.213386 3.895560 4.177633 4.703026 2.554432 11 H 4.807530 4.265043 4.408336 4.971474 2.899224 12 C 4.698822 4.503828 5.082729 5.129900 3.081742 13 H 4.465232 4.525255 5.204937 5.178493 3.304533 14 H 4.644618 4.312280 4.999313 4.726734 2.858073 15 H 5.774468 5.561387 6.083162 6.184053 4.112635 16 O 3.375889 2.441538 2.714484 2.724215 1.425732 17 O 3.867232 2.916988 3.374962 2.633105 2.308087 18 H 4.058662 3.020787 3.230226 2.601633 2.811897 19 O 4.996712 4.867640 4.980779 5.812328 3.757333 20 O 6.247046 6.039680 6.137779 6.930253 4.813864 6 7 8 9 10 6 H 0.000000 7 C 2.155966 0.000000 8 H 3.053641 1.091656 0.000000 9 H 2.466689 1.092111 1.757842 0.000000 10 C 2.808414 1.520220 2.142650 2.140132 0.000000 11 H 3.288002 2.164604 2.447456 3.049147 1.088191 12 C 2.754109 2.558901 3.480230 2.829697 1.512359 13 H 2.816610 2.762718 3.768400 2.600587 2.159147 14 H 2.320026 2.895468 3.849828 3.327776 2.142956 15 H 3.809437 3.478712 4.270337 3.755919 2.140698 16 O 2.044410 2.339144 2.626868 3.284016 2.831022 17 O 2.441635 3.604372 3.989357 4.402585 4.055586 18 H 3.177353 4.082462 4.244449 4.900046 4.694156 19 O 4.084407 2.351611 2.573442 2.534127 1.462681 20 O 5.069634 3.527561 3.698421 3.811405 2.293787 11 12 13 14 15 11 H 0.000000 12 C 2.151339 0.000000 13 H 3.061754 1.090889 0.000000 14 H 2.462426 1.089083 1.774228 0.000000 15 H 2.496745 1.088135 1.774787 1.762810 0.000000 16 O 2.613115 3.455057 4.051784 3.017003 4.294548 17 O 3.832750 4.298074 4.836231 3.548888 5.113281 18 H 4.395587 5.133773 5.672919 4.457452 5.952265 19 O 2.049820 2.428730 2.745056 3.371635 2.626159 20 O 2.435314 2.901438 3.398434 3.827660 2.582435 16 17 18 19 20 16 O 0.000000 17 O 1.423146 0.000000 18 H 1.872050 0.962286 0.000000 19 O 4.153203 5.460149 6.023122 0.000000 20 O 4.952944 6.203573 6.792403 1.299154 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 2.138737 2.213622 1.013724 2 6 0 2.349779 1.456321 0.258649 3 1 0 2.367321 1.938852 -0.719446 4 1 0 3.334157 1.041379 0.468662 5 6 0 1.291116 0.369942 0.296875 6 1 0 1.291042 -0.109033 1.279819 7 6 0 -0.095574 0.909424 -0.019500 8 1 0 -0.073255 1.419952 -0.984164 9 1 0 -0.342219 1.657868 0.736610 10 6 0 -1.187350 -0.148240 -0.040492 11 1 0 -1.072655 -0.812371 -0.894855 12 6 0 -1.332696 -0.945241 1.236573 13 1 0 -1.396400 -0.286843 2.104036 14 1 0 -0.477511 -1.608575 1.358011 15 1 0 -2.231311 -1.556910 1.187671 16 8 0 1.526007 -0.641662 -0.679953 17 8 0 2.665015 -1.393701 -0.276910 18 1 0 3.310234 -1.142435 -0.945156 19 8 0 -2.413463 0.611856 -0.282018 20 8 0 -3.402533 -0.152586 -0.635810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0792575 0.7807361 0.7118658 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 491.2577404849 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 = 491.2457683031 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000204 0.000013 0.000056 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) = -497.866221335 A.U. after 13 cycles NFock= 13 Conv=0.65D-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 -0.000004177 -0.000001669 -0.000018739 2 6 0.000022886 -0.000014731 0.000017605 3 1 -0.000005906 -0.000015909 0.000015640 4 1 -0.000039809 0.000014176 -0.000006617 5 6 0.000030293 0.000055263 0.000015770 6 1 -0.000010212 -0.000008744 -0.000015457 7 6 0.000012286 0.000020040 -0.000004397 8 1 0.000006195 -0.000013702 0.000018520 9 1 -0.000007506 -0.000029157 -0.000011167 10 6 -0.000037154 -0.000022366 0.000002309 11 1 0.000006431 0.000019066 0.000014506 12 6 0.000016951 -0.000005188 0.000029145 13 1 0.000004750 -0.000017498 -0.000015094 14 1 -0.000012410 0.000013689 -0.000005681 15 1 0.000020372 0.000017896 -0.000001833 16 8 -0.000033562 -0.000018316 -0.000041341 17 8 0.000076705 0.000004107 -0.000039594 18 1 -0.000067993 -0.000013199 0.000056209 19 8 0.000020589 0.000027756 -0.000007569 20 8 0.000001270 -0.000011515 -0.000002215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076705 RMS 0.000024467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000088159 RMS 0.000016339 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.05D-06 DEPred=-1.00D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-03 DXNew= 8.2519D-01 2.7187D-02 Trust test= 1.05D+00 RLast= 9.06D-03 DXMaxT set to 4.91D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00300 0.00345 0.00372 0.00476 0.00603 Eigenvalues --- 0.00651 0.01153 0.03418 0.03819 0.04278 Eigenvalues --- 0.04808 0.04907 0.05289 0.05604 0.05658 Eigenvalues --- 0.05711 0.05832 0.07521 0.08038 0.08544 Eigenvalues --- 0.12333 0.15534 0.15975 0.16000 0.16002 Eigenvalues --- 0.16020 0.16064 0.16528 0.16635 0.17282 Eigenvalues --- 0.19235 0.19883 0.22570 0.24960 0.27550 Eigenvalues --- 0.29271 0.29857 0.30838 0.32905 0.33943 Eigenvalues --- 0.33971 0.34029 0.34053 0.34081 0.34202 Eigenvalues --- 0.34313 0.34371 0.34443 0.35263 0.35907 Eigenvalues --- 0.38059 0.43107 0.53329 0.58408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.95237672D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05094 -0.04860 -0.00339 0.00105 Iteration 1 RMS(Cart)= 0.00058528 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05987 -0.00001 0.00000 -0.00002 -0.00002 2.05985 R2 2.06129 -0.00002 -0.00001 -0.00006 -0.00006 2.06122 R3 2.05736 -0.00004 0.00000 -0.00011 -0.00011 2.05725 R4 2.86744 -0.00003 -0.00002 -0.00009 -0.00011 2.86733 R5 2.06629 -0.00001 -0.00001 -0.00002 -0.00004 2.06625 R6 2.87465 -0.00003 0.00000 -0.00010 -0.00010 2.87455 R7 2.69424 0.00003 0.00001 0.00010 0.00011 2.69435 R8 2.06293 -0.00002 -0.00001 -0.00006 -0.00007 2.06286 R9 2.06379 -0.00003 0.00000 -0.00007 -0.00007 2.06372 R10 2.87280 -0.00003 0.00002 -0.00006 -0.00004 2.87276 R11 2.05638 -0.00002 -0.00001 -0.00006 -0.00007 2.05631 R12 2.85794 0.00000 -0.00002 0.00001 0.00000 2.85794 R13 2.76407 -0.00001 0.00001 -0.00002 -0.00001 2.76405 R14 2.06148 -0.00002 0.00000 -0.00006 -0.00007 2.06141 R15 2.05807 -0.00002 0.00000 -0.00005 -0.00005 2.05802 R16 2.05628 -0.00003 0.00000 -0.00007 -0.00007 2.05621 R17 2.68936 0.00002 0.00003 0.00004 0.00007 2.68942 R18 1.81846 -0.00009 0.00000 -0.00015 -0.00015 1.81831 R19 2.45504 0.00001 0.00005 0.00006 0.00011 2.45516 A1 1.89328 0.00000 0.00001 -0.00004 -0.00004 1.89324 A2 1.88202 0.00000 0.00000 0.00005 0.00005 1.88207 A3 1.92290 0.00000 -0.00001 0.00003 0.00001 1.92292 A4 1.90396 0.00001 0.00001 0.00004 0.00004 1.90400 A5 1.92893 -0.00001 -0.00001 -0.00012 -0.00013 1.92880 A6 1.93168 0.00000 0.00001 0.00005 0.00007 1.93174 A7 1.91380 0.00001 0.00000 0.00011 0.00011 1.91391 A8 1.95719 0.00000 0.00002 -0.00001 0.00001 1.95720 A9 1.95604 0.00002 -0.00002 0.00015 0.00013 1.95618 A10 1.92011 0.00000 0.00001 -0.00010 -0.00009 1.92002 A11 1.88085 -0.00001 -0.00001 -0.00008 -0.00009 1.88076 A12 1.83311 -0.00001 0.00000 -0.00008 -0.00008 1.83303 A13 1.90816 0.00000 -0.00002 0.00002 0.00000 1.90816 A14 1.88066 0.00001 0.00001 0.00007 0.00008 1.88074 A15 1.99413 -0.00002 0.00001 -0.00010 -0.00009 1.99404 A16 1.87121 0.00000 0.00001 0.00011 0.00011 1.87133 A17 1.90482 0.00001 0.00000 0.00010 0.00009 1.90491 A18 1.90092 -0.00001 -0.00001 -0.00017 -0.00018 1.90074 A19 1.93880 0.00000 0.00001 -0.00010 -0.00008 1.93872 A20 2.00866 -0.00002 0.00001 -0.00014 -0.00013 2.00853 A21 1.81600 -0.00001 0.00001 -0.00004 -0.00003 1.81597 A22 1.92994 0.00001 -0.00001 0.00002 0.00001 1.92995 A23 1.85028 -0.00001 -0.00003 0.00002 0.00000 1.85028 A24 1.90999 0.00003 -0.00001 0.00026 0.00025 1.91025 A25 1.93802 0.00001 0.00000 0.00007 0.00007 1.93809 A26 1.91736 -0.00001 -0.00002 -0.00007 -0.00009 1.91728 A27 1.91522 -0.00001 -0.00001 -0.00004 -0.00005 1.91516 A28 1.90159 0.00000 0.00001 0.00000 0.00001 1.90160 A29 1.90369 0.00000 0.00000 0.00002 0.00002 1.90371 A30 1.88715 0.00001 0.00001 0.00003 0.00004 1.88719 A31 1.88890 -0.00002 -0.00002 -0.00002 -0.00005 1.88885 A32 1.77418 -0.00002 -0.00002 -0.00008 -0.00011 1.77408 A33 1.95776 -0.00003 0.00001 -0.00008 -0.00007 1.95769 D1 -1.05711 0.00000 -0.00011 -0.00117 -0.00129 -1.05839 D2 1.08132 -0.00001 -0.00009 -0.00123 -0.00132 1.08001 D3 3.13811 -0.00001 -0.00009 -0.00124 -0.00133 3.13678 D4 3.13397 0.00000 -0.00011 -0.00106 -0.00117 3.13280 D5 -1.01079 0.00000 -0.00008 -0.00112 -0.00120 -1.01199 D6 1.04600 -0.00001 -0.00008 -0.00113 -0.00121 1.04479 D7 1.02276 0.00000 -0.00011 -0.00106 -0.00117 1.02159 D8 -3.12199 0.00000 -0.00009 -0.00112 -0.00121 -3.12320 D9 -1.06520 -0.00001 -0.00009 -0.00113 -0.00122 -1.06642 D10 0.96725 0.00001 -0.00005 -0.00007 -0.00012 0.96712 D11 -1.06091 -0.00001 -0.00006 -0.00024 -0.00030 -1.06122 D12 3.10744 0.00001 -0.00006 -0.00001 -0.00007 3.10737 D13 3.10209 0.00001 -0.00003 -0.00001 -0.00004 3.10205 D14 1.07393 0.00000 -0.00004 -0.00018 -0.00022 1.07371 D15 -1.04090 0.00001 -0.00004 0.00006 0.00001 -1.04089 D16 -1.16134 -0.00001 -0.00004 -0.00019 -0.00024 -1.16158 D17 3.09369 -0.00002 -0.00005 -0.00037 -0.00042 3.09327 D18 0.97885 0.00000 -0.00005 -0.00013 -0.00018 0.97867 D19 1.23451 0.00001 -0.00009 0.00000 -0.00010 1.23441 D20 -0.87264 -0.00001 -0.00007 -0.00018 -0.00025 -0.87289 D21 -2.91935 0.00000 -0.00008 0.00002 -0.00006 -2.91941 D22 -1.21412 0.00000 0.00002 -0.00027 -0.00025 -1.21437 D23 0.99574 -0.00001 0.00003 -0.00045 -0.00042 0.99532 D24 3.08538 0.00001 0.00004 -0.00024 -0.00020 3.08518 D25 0.92788 0.00000 0.00001 -0.00025 -0.00024 0.92764 D26 3.13775 -0.00001 0.00001 -0.00043 -0.00041 3.13734 D27 -1.05580 0.00001 0.00002 -0.00021 -0.00019 -1.05599 D28 2.96548 0.00000 0.00001 -0.00017 -0.00016 2.96532 D29 -1.10784 -0.00001 0.00001 -0.00034 -0.00033 -1.10817 D30 0.98179 0.00001 0.00002 -0.00013 -0.00010 0.98169 D31 0.87600 0.00000 -0.00007 -0.00021 -0.00028 0.87572 D32 -1.22872 0.00000 -0.00008 -0.00021 -0.00029 -1.22900 D33 2.98193 0.00000 -0.00007 -0.00017 -0.00025 2.98168 D34 3.09038 -0.00001 -0.00005 -0.00044 -0.00050 3.08988 D35 0.98567 -0.00001 -0.00006 -0.00044 -0.00050 0.98517 D36 -1.08688 -0.00001 -0.00006 -0.00041 -0.00046 -1.08734 D37 -1.16092 0.00000 -0.00009 -0.00025 -0.00034 -1.16126 D38 3.01756 0.00001 -0.00010 -0.00025 -0.00035 3.01721 D39 0.94501 0.00001 -0.00010 -0.00021 -0.00031 0.94470 D40 2.88211 0.00000 0.00001 -0.00035 -0.00034 2.88178 D41 0.83598 0.00000 0.00000 -0.00023 -0.00023 0.83575 D42 -1.24578 -0.00001 0.00003 -0.00040 -0.00037 -1.24615 D43 -1.94243 0.00000 0.00003 0.00062 0.00065 -1.94178 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002273 0.001800 NO RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-7.518417D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.147944 2.220457 0.964637 2 6 0 2.352484 1.443071 0.228437 3 1 0 2.371822 1.900898 -0.761392 4 1 0 3.334192 1.026556 0.447337 5 6 0 1.286236 0.365601 0.295126 6 1 0 1.285001 -0.089653 1.289258 7 6 0 -0.097290 0.907248 -0.031014 8 1 0 -0.073629 1.394377 -1.007628 9 1 0 -0.336977 1.675156 0.707558 10 6 0 -1.196495 -0.142853 -0.024194 11 1 0 -1.088585 -0.827850 -0.862773 12 6 0 -1.343851 -0.908251 1.271830 13 1 0 -1.400282 -0.229097 2.123608 14 1 0 -0.493105 -1.574677 1.406548 15 1 0 -2.246952 -1.514341 1.239869 16 8 0 1.511404 -0.670960 -0.657615 17 8 0 2.646060 -1.421243 -0.239197 18 1 0 3.291434 -1.190306 -0.914479 19 8 0 -2.417825 0.619956 -0.280883 20 8 0 -3.413033 -0.145731 -0.614410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.769581 1.090753 0.000000 4 H 1.760734 1.088648 1.775291 0.000000 5 C 2.152040 1.517325 2.156819 2.157349 0.000000 6 H 2.487299 2.148047 3.057555 2.480713 1.093414 7 C 2.785123 2.521073 2.759946 3.466716 1.521148 8 H 3.083444 2.723280 2.509467 3.723636 2.145876 9 H 2.557005 2.741645 3.089719 3.737095 2.125995 10 C 4.212872 3.895411 4.177710 4.702870 2.554299 11 H 4.806945 4.264830 4.408033 4.971536 2.899108 12 C 4.698491 4.503363 5.082474 5.129070 3.081235 13 H 4.464687 4.524496 5.204697 5.177045 3.303693 14 H 4.644725 4.311859 4.998739 4.725961 2.857620 15 H 5.774043 5.560943 6.082925 6.183319 4.112193 16 O 3.375970 2.441645 2.713954 2.724892 1.425790 17 O 3.867727 2.917048 3.374095 2.633738 2.308124 18 H 4.058565 3.020358 3.228726 2.602085 2.811550 19 O 4.995915 4.867522 4.981207 5.812171 3.757200 20 O 6.246334 6.039525 6.137983 6.930123 4.813714 6 7 8 9 10 6 H 0.000000 7 C 2.155843 0.000000 8 H 3.053508 1.091618 0.000000 9 H 2.466524 1.092073 1.757855 0.000000 10 C 2.808168 1.520201 2.142673 2.139951 0.000000 11 H 3.287869 2.164498 2.447327 3.048917 1.088154 12 C 2.753411 2.558780 3.480157 2.829521 1.512358 13 H 2.815374 2.762510 3.768330 2.600383 2.159172 14 H 2.319637 2.895377 3.849609 3.327819 2.142873 15 H 3.808788 3.478546 4.270271 3.755563 2.140630 16 O 2.044380 2.339073 2.626872 3.283971 2.830695 17 O 2.441677 3.604328 3.989350 4.402561 4.055334 18 H 3.177053 4.082119 4.244163 4.899719 4.693748 19 O 4.084092 2.351565 2.573547 2.533849 1.462674 20 O 5.069381 3.527502 3.698401 3.811214 2.293775 11 12 13 14 15 11 H 0.000000 12 C 2.151315 0.000000 13 H 3.061720 1.090853 0.000000 14 H 2.462147 1.089056 1.774185 0.000000 15 H 2.496836 1.088098 1.774739 1.762782 0.000000 16 O 2.612785 3.454207 4.050723 3.015879 4.293829 17 O 3.832563 4.297180 4.834971 3.547728 5.112521 18 H 4.395295 5.132775 5.671516 4.456192 5.951465 19 O 2.049785 2.428941 2.745516 3.371704 2.626234 20 O 2.435165 2.901870 3.399244 3.827811 2.582865 16 17 18 19 20 16 O 0.000000 17 O 1.423181 0.000000 18 H 1.871953 0.962208 0.000000 19 O 4.152978 5.459960 6.022802 0.000000 20 O 4.952555 6.203251 6.791985 1.299213 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 2.137981 2.214348 1.012751 2 6 0 2.349687 1.456352 0.258577 3 1 0 2.367923 1.937963 -0.719922 4 1 0 3.333865 1.041670 0.469730 5 6 0 1.291024 0.370054 0.296846 6 1 0 1.290863 -0.108961 1.279750 7 6 0 -0.095619 0.909556 -0.019461 8 1 0 -0.073299 1.420173 -0.984035 9 1 0 -0.342408 1.657771 0.736774 10 6 0 -1.187302 -0.148176 -0.040465 11 1 0 -1.072659 -0.812036 -0.894998 12 6 0 -1.332026 -0.945529 1.236449 13 1 0 -1.395178 -0.287462 2.104158 14 1 0 -0.476835 -1.608950 1.357133 15 1 0 -2.230699 -1.557067 1.187804 16 8 0 1.525685 -0.641685 -0.679983 17 8 0 2.664755 -1.393741 -0.277025 18 1 0 3.309942 -1.142068 -0.945037 19 8 0 -2.413488 0.611900 -0.281645 20 8 0 -3.402463 -0.152590 -0.635820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0791100 0.7808493 0.7119362 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 491.2697424667 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 = 491.2577690531 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000027 -0.000010 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) = -497.866221413 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.000004290 -0.000001662 -0.000008678 2 6 0.000009773 -0.000012407 0.000006364 3 1 -0.000000293 -0.000000137 -0.000003022 4 1 -0.000003136 0.000000850 -0.000004269 5 6 0.000002043 0.000010745 0.000014076 6 1 0.000000848 -0.000005366 -0.000002361 7 6 -0.000002884 0.000008008 0.000002185 8 1 -0.000001414 0.000000786 -0.000000230 9 1 0.000001682 -0.000000706 -0.000001043 10 6 -0.000012445 -0.000000045 -0.000010345 11 1 -0.000002592 -0.000001326 0.000000319 12 6 -0.000005674 0.000007192 -0.000000479 13 1 0.000001528 -0.000001382 0.000000427 14 1 -0.000003498 0.000001136 -0.000002276 15 1 0.000000450 -0.000001187 0.000003397 16 8 -0.000001282 0.000002411 -0.000006167 17 8 0.000009916 0.000004353 -0.000004927 18 1 -0.000006770 -0.000004898 0.000005788 19 8 -0.000015578 -0.000027336 -0.000002442 20 8 0.000033615 0.000020970 0.000013684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033615 RMS 0.000008461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000041015 RMS 0.000005779 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= -7.76D-08 DEPred=-7.52D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.16D-03 DXMaxT set to 4.91D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00248 0.00342 0.00370 0.00476 0.00605 Eigenvalues --- 0.00658 0.01153 0.03416 0.03877 0.04253 Eigenvalues --- 0.04851 0.04905 0.05314 0.05604 0.05630 Eigenvalues --- 0.05663 0.05829 0.07541 0.08193 0.08548 Eigenvalues --- 0.12457 0.15559 0.15916 0.15999 0.16019 Eigenvalues --- 0.16047 0.16106 0.16473 0.16651 0.18002 Eigenvalues --- 0.19442 0.19872 0.22679 0.24518 0.27715 Eigenvalues --- 0.29520 0.29747 0.31053 0.32884 0.33946 Eigenvalues --- 0.34006 0.34028 0.34065 0.34090 0.34191 Eigenvalues --- 0.34299 0.34390 0.34665 0.35339 0.35646 Eigenvalues --- 0.38367 0.43278 0.52272 0.61994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.64035432D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03942 -0.02525 -0.01160 -0.00390 0.00132 Iteration 1 RMS(Cart)= 0.00026992 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 2.05985 -0.00001 0.00000 -0.00001 -0.00002 2.05983 R2 2.06122 0.00000 0.00000 0.00001 0.00000 2.06123 R3 2.05725 0.00000 0.00000 -0.00002 -0.00002 2.05722 R4 2.86733 -0.00001 -0.00001 -0.00002 -0.00003 2.86729 R5 2.06625 0.00000 -0.00001 0.00000 0.00000 2.06625 R6 2.87455 0.00001 0.00000 0.00002 0.00002 2.87457 R7 2.69435 0.00000 0.00001 0.00000 0.00001 2.69436 R8 2.06286 0.00000 -0.00001 0.00000 -0.00001 2.06285 R9 2.06372 0.00000 0.00000 -0.00001 -0.00001 2.06371 R10 2.87276 0.00001 0.00000 0.00003 0.00003 2.87279 R11 2.05631 0.00000 -0.00001 0.00000 0.00000 2.05631 R12 2.85794 0.00000 -0.00001 0.00000 0.00000 2.85794 R13 2.76405 -0.00002 0.00000 -0.00007 -0.00007 2.76399 R14 2.06141 0.00000 0.00000 -0.00001 -0.00001 2.06140 R15 2.05802 0.00000 0.00000 -0.00001 -0.00002 2.05800 R16 2.05621 0.00000 0.00000 0.00000 0.00000 2.05620 R17 2.68942 0.00000 0.00002 -0.00001 0.00001 2.68943 R18 1.81831 -0.00001 -0.00001 -0.00003 -0.00003 1.81828 R19 2.45516 -0.00004 0.00002 -0.00007 -0.00004 2.45511 A1 1.89324 0.00000 0.00000 -0.00004 -0.00003 1.89321 A2 1.88207 0.00000 0.00000 0.00005 0.00006 1.88213 A3 1.92292 0.00000 0.00000 -0.00002 -0.00002 1.92290 A4 1.90400 0.00000 0.00000 -0.00001 0.00000 1.90400 A5 1.92880 0.00000 -0.00001 -0.00004 -0.00004 1.92875 A6 1.93174 0.00000 0.00001 0.00004 0.00004 1.93179 A7 1.91391 0.00000 0.00000 0.00005 0.00006 1.91396 A8 1.95720 0.00000 0.00000 0.00001 0.00002 1.95722 A9 1.95618 -0.00001 0.00000 -0.00007 -0.00006 1.95611 A10 1.92002 0.00000 0.00000 0.00002 0.00002 1.92004 A11 1.88076 0.00000 -0.00001 -0.00003 -0.00003 1.88073 A12 1.83303 0.00000 0.00000 0.00000 0.00000 1.83303 A13 1.90816 0.00000 0.00000 0.00002 0.00001 1.90817 A14 1.88074 0.00000 0.00001 -0.00002 -0.00001 1.88073 A15 1.99404 0.00000 0.00000 0.00002 0.00002 1.99406 A16 1.87133 0.00000 0.00001 0.00000 0.00000 1.87133 A17 1.90491 0.00000 0.00000 0.00000 0.00000 1.90491 A18 1.90074 0.00000 -0.00001 -0.00001 -0.00002 1.90072 A19 1.93872 0.00000 0.00000 0.00004 0.00004 1.93876 A20 2.00853 0.00000 0.00000 0.00000 -0.00001 2.00853 A21 1.81597 0.00000 0.00000 -0.00002 -0.00002 1.81595 A22 1.92995 0.00000 0.00000 0.00000 0.00000 1.92995 A23 1.85028 0.00000 -0.00001 0.00001 0.00000 1.85028 A24 1.91025 -0.00001 0.00001 -0.00003 -0.00002 1.91022 A25 1.93809 0.00000 0.00000 0.00003 0.00003 1.93812 A26 1.91728 0.00000 -0.00001 -0.00003 -0.00004 1.91723 A27 1.91516 0.00000 -0.00001 0.00003 0.00002 1.91519 A28 1.90160 0.00000 0.00001 0.00000 0.00000 1.90160 A29 1.90371 0.00000 0.00000 0.00000 0.00000 1.90371 A30 1.88719 0.00000 0.00001 -0.00002 -0.00002 1.88717 A31 1.88885 -0.00001 0.00000 -0.00004 -0.00004 1.88881 A32 1.77408 0.00000 -0.00001 0.00001 0.00000 1.77408 A33 1.95769 -0.00001 -0.00001 -0.00004 -0.00005 1.95764 D1 -1.05839 -0.00001 -0.00009 -0.00047 -0.00056 -1.05895 D2 1.08001 0.00000 -0.00008 -0.00040 -0.00048 1.07953 D3 3.13678 0.00000 -0.00008 -0.00043 -0.00051 3.13627 D4 3.13280 0.00000 -0.00008 -0.00039 -0.00047 3.13233 D5 -1.01199 0.00000 -0.00007 -0.00032 -0.00040 -1.01238 D6 1.04479 0.00000 -0.00007 -0.00035 -0.00043 1.04436 D7 1.02159 0.00000 -0.00009 -0.00039 -0.00047 1.02112 D8 -3.12320 0.00000 -0.00008 -0.00032 -0.00039 -3.12359 D9 -1.06642 0.00000 -0.00008 -0.00035 -0.00043 -1.06685 D10 0.96712 0.00000 -0.00001 -0.00023 -0.00024 0.96688 D11 -1.06122 0.00000 -0.00002 -0.00023 -0.00025 -1.06147 D12 3.10737 0.00000 -0.00001 -0.00021 -0.00023 3.10714 D13 3.10205 0.00000 0.00000 -0.00014 -0.00015 3.10190 D14 1.07371 0.00000 -0.00001 -0.00014 -0.00015 1.07356 D15 -1.04089 0.00000 -0.00001 -0.00012 -0.00013 -1.04102 D16 -1.16158 0.00000 -0.00001 -0.00016 -0.00018 -1.16175 D17 3.09327 0.00000 -0.00002 -0.00016 -0.00018 3.09309 D18 0.97867 0.00000 -0.00002 -0.00014 -0.00016 0.97851 D19 1.23441 0.00000 -0.00003 -0.00011 -0.00014 1.23427 D20 -0.87289 0.00000 -0.00003 -0.00012 -0.00015 -0.87304 D21 -2.91941 0.00000 -0.00003 -0.00013 -0.00016 -2.91956 D22 -1.21437 0.00000 0.00000 -0.00016 -0.00017 -1.21454 D23 0.99532 0.00000 0.00000 -0.00013 -0.00013 0.99519 D24 3.08518 0.00000 0.00000 -0.00018 -0.00018 3.08500 D25 0.92764 0.00000 -0.00001 -0.00013 -0.00014 0.92750 D26 3.13734 0.00000 -0.00001 -0.00010 -0.00011 3.13723 D27 -1.05599 0.00000 0.00000 -0.00015 -0.00015 -1.05614 D28 2.96532 0.00000 0.00000 -0.00015 -0.00015 2.96517 D29 -1.10817 0.00000 -0.00001 -0.00011 -0.00012 -1.10829 D30 0.98169 0.00000 0.00000 -0.00017 -0.00016 0.98152 D31 0.87572 0.00000 -0.00003 -0.00021 -0.00024 0.87548 D32 -1.22900 0.00000 -0.00003 -0.00020 -0.00024 -1.22924 D33 2.98168 0.00000 -0.00003 -0.00017 -0.00020 2.98148 D34 3.08988 0.00000 -0.00003 -0.00016 -0.00019 3.08970 D35 0.98517 0.00000 -0.00003 -0.00015 -0.00018 0.98498 D36 -1.08734 0.00000 -0.00003 -0.00012 -0.00015 -1.08749 D37 -1.16126 0.00000 -0.00004 -0.00016 -0.00020 -1.16145 D38 3.01721 0.00000 -0.00004 -0.00015 -0.00019 3.01702 D39 0.94470 0.00000 -0.00004 -0.00012 -0.00016 0.94454 D40 2.88178 0.00000 -0.00001 0.00019 0.00018 2.88196 D41 0.83575 0.00000 -0.00001 0.00015 0.00015 0.83590 D42 -1.24615 0.00000 -0.00001 0.00016 0.00016 -1.24599 D43 -1.94178 0.00000 -0.00010 -0.00007 -0.00017 -1.94196 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001016 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-9.215721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5211 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4258 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5202 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5124 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4627 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4232 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4746 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8347 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1751 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0912 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5119 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6808 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6587 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1394 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0807 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0089 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7597 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0249 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3295 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.7583 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2501 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2191 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.1435 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9044 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0803 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0804 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.0475 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5779 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0132 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.4491 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.0445 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8518 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.7309 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.9535 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0743 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.128 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2232 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6472 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1673 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.6414 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.8798 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.7243 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.4962 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.9825 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.862 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5328 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.946 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -61.1014 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.4119 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.8033 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.0392 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 177.7343 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.519 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6385 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.5534 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.2313 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 56.0739 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.7268 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -50.0131 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.2697 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -69.5785 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 57.0278 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 176.7678 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 53.15 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 179.7562 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -60.5037 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 169.9001 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -63.4937 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 56.2464 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.175 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -70.4165 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 170.8378 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.0373 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 56.4458 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -62.2999 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.5352 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.8733 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.1276 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.1136 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 47.8851 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -71.3991 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -111.256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.147944 2.220457 0.964637 2 6 0 2.352484 1.443071 0.228437 3 1 0 2.371822 1.900898 -0.761392 4 1 0 3.334192 1.026556 0.447337 5 6 0 1.286236 0.365601 0.295126 6 1 0 1.285001 -0.089653 1.289258 7 6 0 -0.097290 0.907248 -0.031014 8 1 0 -0.073629 1.394377 -1.007628 9 1 0 -0.336977 1.675156 0.707558 10 6 0 -1.196495 -0.142853 -0.024194 11 1 0 -1.088585 -0.827850 -0.862773 12 6 0 -1.343851 -0.908251 1.271830 13 1 0 -1.400282 -0.229097 2.123608 14 1 0 -0.493105 -1.574677 1.406548 15 1 0 -2.246952 -1.514341 1.239869 16 8 0 1.511404 -0.670960 -0.657615 17 8 0 2.646060 -1.421243 -0.239197 18 1 0 3.291434 -1.190306 -0.914479 19 8 0 -2.417825 0.619956 -0.280883 20 8 0 -3.413033 -0.145731 -0.614410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.769581 1.090753 0.000000 4 H 1.760734 1.088648 1.775291 0.000000 5 C 2.152040 1.517325 2.156819 2.157349 0.000000 6 H 2.487299 2.148047 3.057555 2.480713 1.093414 7 C 2.785123 2.521073 2.759946 3.466716 1.521148 8 H 3.083444 2.723280 2.509467 3.723636 2.145876 9 H 2.557005 2.741645 3.089719 3.737095 2.125995 10 C 4.212872 3.895411 4.177710 4.702870 2.554299 11 H 4.806945 4.264830 4.408033 4.971536 2.899108 12 C 4.698491 4.503363 5.082474 5.129070 3.081235 13 H 4.464687 4.524496 5.204697 5.177045 3.303693 14 H 4.644725 4.311859 4.998739 4.725961 2.857620 15 H 5.774043 5.560943 6.082925 6.183319 4.112193 16 O 3.375970 2.441645 2.713954 2.724892 1.425790 17 O 3.867727 2.917048 3.374095 2.633738 2.308124 18 H 4.058565 3.020358 3.228726 2.602085 2.811550 19 O 4.995915 4.867522 4.981207 5.812171 3.757200 20 O 6.246334 6.039525 6.137983 6.930123 4.813714 6 7 8 9 10 6 H 0.000000 7 C 2.155843 0.000000 8 H 3.053508 1.091618 0.000000 9 H 2.466524 1.092073 1.757855 0.000000 10 C 2.808168 1.520201 2.142673 2.139951 0.000000 11 H 3.287869 2.164498 2.447327 3.048917 1.088154 12 C 2.753411 2.558780 3.480157 2.829521 1.512358 13 H 2.815374 2.762510 3.768330 2.600383 2.159172 14 H 2.319637 2.895377 3.849609 3.327819 2.142873 15 H 3.808788 3.478546 4.270271 3.755563 2.140630 16 O 2.044380 2.339073 2.626872 3.283971 2.830695 17 O 2.441677 3.604328 3.989350 4.402561 4.055334 18 H 3.177053 4.082119 4.244163 4.899719 4.693748 19 O 4.084092 2.351565 2.573547 2.533849 1.462674 20 O 5.069381 3.527502 3.698401 3.811214 2.293775 11 12 13 14 15 11 H 0.000000 12 C 2.151315 0.000000 13 H 3.061720 1.090853 0.000000 14 H 2.462147 1.089056 1.774185 0.000000 15 H 2.496836 1.088098 1.774739 1.762782 0.000000 16 O 2.612785 3.454207 4.050723 3.015879 4.293829 17 O 3.832563 4.297180 4.834971 3.547728 5.112521 18 H 4.395295 5.132775 5.671516 4.456192 5.951465 19 O 2.049785 2.428941 2.745516 3.371704 2.626234 20 O 2.435165 2.901870 3.399244 3.827811 2.582865 16 17 18 19 20 16 O 0.000000 17 O 1.423181 0.000000 18 H 1.871953 0.962208 0.000000 19 O 4.152978 5.459960 6.022802 0.000000 20 O 4.952555 6.203251 6.791985 1.299213 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 2.137981 2.214348 1.012751 2 6 0 2.349687 1.456352 0.258577 3 1 0 2.367923 1.937963 -0.719922 4 1 0 3.333865 1.041670 0.469730 5 6 0 1.291024 0.370054 0.296846 6 1 0 1.290863 -0.108961 1.279750 7 6 0 -0.095619 0.909556 -0.019461 8 1 0 -0.073299 1.420173 -0.984035 9 1 0 -0.342408 1.657771 0.736774 10 6 0 -1.187302 -0.148176 -0.040465 11 1 0 -1.072659 -0.812036 -0.894998 12 6 0 -1.332026 -0.945529 1.236449 13 1 0 -1.395178 -0.287462 2.104158 14 1 0 -0.476835 -1.608950 1.357133 15 1 0 -2.230699 -1.557067 1.187804 16 8 0 1.525685 -0.641685 -0.679983 17 8 0 2.664755 -1.393741 -0.277025 18 1 0 3.309942 -1.142068 -0.945037 19 8 0 -2.413488 0.611900 -0.281645 20 8 0 -3.402463 -0.152590 -0.635820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0791100 0.7808493 0.7119362 ********************************************************************** 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 -- -19.36840 -19.32334 -19.32068 -19.31748 -10.35710 Alpha occ. eigenvalues -- -10.35516 -10.30516 -10.28961 -10.28675 -1.30381 Alpha occ. eigenvalues -- -1.24787 -1.03503 -0.98962 -0.89050 -0.85453 Alpha occ. eigenvalues -- -0.80627 -0.72194 -0.68600 -0.65204 -0.62122 Alpha occ. eigenvalues -- -0.59576 -0.59151 -0.57335 -0.55665 -0.53800 Alpha occ. eigenvalues -- -0.52307 -0.49762 -0.49015 -0.48221 -0.47604 Alpha occ. eigenvalues -- -0.45120 -0.44390 -0.43406 -0.40305 -0.36567 Alpha occ. eigenvalues -- -0.36349 -0.35987 Alpha virt. eigenvalues -- 0.02516 0.03455 0.03705 0.04178 0.05376 Alpha virt. eigenvalues -- 0.05588 0.05843 0.06303 0.06553 0.07803 Alpha virt. eigenvalues -- 0.08326 0.09408 0.10548 0.10941 0.11243 Alpha virt. eigenvalues -- 0.11686 0.11894 0.12379 0.12840 0.13309 Alpha virt. eigenvalues -- 0.13431 0.13835 0.14096 0.14575 0.14998 Alpha virt. eigenvalues -- 0.15647 0.15787 0.16230 0.17200 0.17359 Alpha virt. eigenvalues -- 0.18184 0.18961 0.19519 0.19869 0.20339 Alpha virt. eigenvalues -- 0.21326 0.21458 0.22284 0.22717 0.23453 Alpha virt. eigenvalues -- 0.23619 0.24225 0.24549 0.25153 0.25431 Alpha virt. eigenvalues -- 0.25889 0.26096 0.26359 0.26822 0.27025 Alpha virt. eigenvalues -- 0.28376 0.28898 0.29115 0.30027 0.30138 Alpha virt. eigenvalues -- 0.30926 0.31866 0.32566 0.32931 0.33152 Alpha virt. eigenvalues -- 0.33370 0.33991 0.34349 0.34676 0.35277 Alpha virt. eigenvalues -- 0.36112 0.36429 0.37000 0.37703 0.37812 Alpha virt. eigenvalues -- 0.38308 0.38420 0.39784 0.40013 0.40162 Alpha virt. eigenvalues -- 0.40336 0.41036 0.41205 0.41535 0.42646 Alpha virt. eigenvalues -- 0.43167 0.43565 0.43934 0.44127 0.44902 Alpha virt. eigenvalues -- 0.45239 0.45502 0.46286 0.46422 0.46606 Alpha virt. eigenvalues -- 0.46917 0.47761 0.48085 0.48782 0.49477 Alpha virt. eigenvalues -- 0.50239 0.51030 0.51357 0.52075 0.52871 Alpha virt. eigenvalues -- 0.53459 0.54087 0.54393 0.54987 0.55601 Alpha virt. eigenvalues -- 0.56239 0.57001 0.57639 0.58184 0.59052 Alpha virt. eigenvalues -- 0.59490 0.60366 0.60559 0.61046 0.61556 Alpha virt. eigenvalues -- 0.62445 0.63164 0.64176 0.64460 0.65294 Alpha virt. eigenvalues -- 0.65946 0.66739 0.66839 0.68573 0.68982 Alpha virt. eigenvalues -- 0.69617 0.70607 0.70710 0.72191 0.72445 Alpha virt. eigenvalues -- 0.73586 0.74686 0.75286 0.75323 0.76247 Alpha virt. eigenvalues -- 0.77038 0.77612 0.78764 0.78969 0.79118 Alpha virt. eigenvalues -- 0.79598 0.80610 0.81557 0.82814 0.82949 Alpha virt. eigenvalues -- 0.83187 0.84683 0.85207 0.85364 0.85823 Alpha virt. eigenvalues -- 0.86313 0.87250 0.87600 0.88039 0.88563 Alpha virt. eigenvalues -- 0.89431 0.89729 0.90388 0.91336 0.91854 Alpha virt. eigenvalues -- 0.92415 0.92867 0.93863 0.94222 0.94580 Alpha virt. eigenvalues -- 0.95128 0.95883 0.96517 0.97430 0.97669 Alpha virt. eigenvalues -- 0.98191 0.98771 0.99406 0.99837 1.00430 Alpha virt. eigenvalues -- 1.01373 1.01740 1.02796 1.03381 1.04162 Alpha virt. eigenvalues -- 1.04564 1.04790 1.05630 1.07139 1.07462 Alpha virt. eigenvalues -- 1.08405 1.09001 1.09709 1.10047 1.10358 Alpha virt. eigenvalues -- 1.11469 1.12246 1.13135 1.13571 1.14253 Alpha virt. eigenvalues -- 1.15511 1.15920 1.16669 1.17479 1.17777 Alpha virt. eigenvalues -- 1.18256 1.18915 1.19855 1.20312 1.21547 Alpha virt. eigenvalues -- 1.21934 1.22485 1.23295 1.24517 1.24882 Alpha virt. eigenvalues -- 1.25886 1.27561 1.28342 1.30010 1.30431 Alpha virt. eigenvalues -- 1.31452 1.32621 1.32922 1.33771 1.34353 Alpha virt. eigenvalues -- 1.34724 1.36083 1.37665 1.38863 1.38910 Alpha virt. eigenvalues -- 1.39740 1.40017 1.41075 1.41216 1.41379 Alpha virt. eigenvalues -- 1.42239 1.42392 1.43216 1.44467 1.46147 Alpha virt. eigenvalues -- 1.47555 1.47944 1.48300 1.49047 1.50257 Alpha virt. eigenvalues -- 1.51837 1.52022 1.52553 1.53449 1.53826 Alpha virt. eigenvalues -- 1.55012 1.55803 1.56179 1.57919 1.58344 Alpha virt. eigenvalues -- 1.58614 1.58945 1.59686 1.59832 1.60659 Alpha virt. eigenvalues -- 1.61744 1.62512 1.62556 1.63958 1.64211 Alpha virt. eigenvalues -- 1.64588 1.65971 1.66946 1.67076 1.67960 Alpha virt. eigenvalues -- 1.68416 1.69646 1.71134 1.71595 1.72874 Alpha virt. eigenvalues -- 1.73534 1.73800 1.74673 1.75871 1.76143 Alpha virt. eigenvalues -- 1.76405 1.78475 1.79070 1.79685 1.80076 Alpha virt. eigenvalues -- 1.81850 1.82516 1.83374 1.84574 1.85022 Alpha virt. eigenvalues -- 1.85721 1.86639 1.87751 1.88506 1.90125 Alpha virt. eigenvalues -- 1.90998 1.92317 1.92783 1.93200 1.94650 Alpha virt. eigenvalues -- 1.95051 1.97118 1.97866 1.99219 2.00348 Alpha virt. eigenvalues -- 2.00696 2.02187 2.03316 2.03720 2.05904 Alpha virt. eigenvalues -- 2.06608 2.07174 2.09027 2.09799 2.10709 Alpha virt. eigenvalues -- 2.11169 2.11547 2.12365 2.13751 2.14493 Alpha virt. eigenvalues -- 2.15384 2.16179 2.16828 2.17888 2.19037 Alpha virt. eigenvalues -- 2.20377 2.21094 2.21956 2.23049 2.23965 Alpha virt. eigenvalues -- 2.25466 2.25901 2.27140 2.28163 2.29690 Alpha virt. eigenvalues -- 2.30756 2.33174 2.33387 2.34195 2.36433 Alpha virt. eigenvalues -- 2.37222 2.39148 2.39706 2.40883 2.42201 Alpha virt. eigenvalues -- 2.42825 2.44460 2.46277 2.47299 2.48140 Alpha virt. eigenvalues -- 2.49156 2.49592 2.50860 2.52758 2.54150 Alpha virt. eigenvalues -- 2.54754 2.57357 2.59656 2.60568 2.63584 Alpha virt. eigenvalues -- 2.65233 2.67764 2.68159 2.70626 2.71702 Alpha virt. eigenvalues -- 2.73646 2.75296 2.75869 2.77390 2.78786 Alpha virt. eigenvalues -- 2.80541 2.83446 2.85588 2.87405 2.89954 Alpha virt. eigenvalues -- 2.92051 2.93364 2.93705 2.95402 2.96989 Alpha virt. eigenvalues -- 3.01063 3.01931 3.02509 3.05285 3.09206 Alpha virt. eigenvalues -- 3.12821 3.13787 3.15656 3.18558 3.20811 Alpha virt. eigenvalues -- 3.22077 3.23236 3.24826 3.25882 3.27050 Alpha virt. eigenvalues -- 3.29519 3.31712 3.32367 3.34034 3.34910 Alpha virt. eigenvalues -- 3.36703 3.38885 3.39780 3.41640 3.42277 Alpha virt. eigenvalues -- 3.43707 3.44616 3.45337 3.48412 3.48503 Alpha virt. eigenvalues -- 3.49371 3.50202 3.51143 3.53607 3.54830 Alpha virt. eigenvalues -- 3.55923 3.56998 3.57949 3.60530 3.62022 Alpha virt. eigenvalues -- 3.62574 3.64074 3.66000 3.67249 3.68419 Alpha virt. eigenvalues -- 3.68899 3.71731 3.72028 3.73335 3.73692 Alpha virt. eigenvalues -- 3.75384 3.76269 3.76917 3.78054 3.78119 Alpha virt. eigenvalues -- 3.79935 3.82674 3.84230 3.85418 3.86958 Alpha virt. eigenvalues -- 3.87707 3.89413 3.90411 3.91137 3.92439 Alpha virt. eigenvalues -- 3.94740 3.95784 3.97496 3.99361 4.00426 Alpha virt. eigenvalues -- 4.01732 4.03298 4.03770 4.04856 4.05821 Alpha virt. eigenvalues -- 4.08024 4.08619 4.09101 4.10730 4.11366 Alpha virt. eigenvalues -- 4.13313 4.15605 4.16496 4.18096 4.19261 Alpha virt. eigenvalues -- 4.20654 4.22274 4.23473 4.24671 4.25673 Alpha virt. eigenvalues -- 4.29119 4.30577 4.32020 4.32969 4.35149 Alpha virt. eigenvalues -- 4.36014 4.36656 4.37472 4.39526 4.43989 Alpha virt. eigenvalues -- 4.44133 4.45833 4.46302 4.47970 4.49671 Alpha virt. eigenvalues -- 4.50923 4.52774 4.54269 4.55667 4.57913 Alpha virt. eigenvalues -- 4.58198 4.58675 4.61879 4.62695 4.62857 Alpha virt. eigenvalues -- 4.63530 4.65981 4.67288 4.67599 4.69912 Alpha virt. eigenvalues -- 4.72513 4.73309 4.76079 4.76668 4.78963 Alpha virt. eigenvalues -- 4.82931 4.83160 4.84697 4.88606 4.89782 Alpha virt. eigenvalues -- 4.90523 4.93251 4.93644 4.94595 4.96493 Alpha virt. eigenvalues -- 4.97977 5.01203 5.02166 5.03092 5.05112 Alpha virt. eigenvalues -- 5.06168 5.07929 5.10058 5.11757 5.12892 Alpha virt. eigenvalues -- 5.13679 5.15026 5.17530 5.18959 5.19898 Alpha virt. eigenvalues -- 5.21520 5.22246 5.22894 5.24439 5.26154 Alpha virt. eigenvalues -- 5.27973 5.29615 5.33317 5.33503 5.35466 Alpha virt. eigenvalues -- 5.37813 5.39670 5.43920 5.44394 5.45312 Alpha virt. eigenvalues -- 5.51528 5.53333 5.54695 5.56219 5.60513 Alpha virt. eigenvalues -- 5.62173 5.66143 5.67499 5.69346 5.69866 Alpha virt. eigenvalues -- 5.73011 5.78589 5.81797 5.88264 5.88518 Alpha virt. eigenvalues -- 5.89044 5.92175 5.94347 5.95011 5.96236 Alpha virt. eigenvalues -- 5.98991 6.00885 6.03331 6.09601 6.10428 Alpha virt. eigenvalues -- 6.18709 6.19930 6.24057 6.26438 6.28375 Alpha virt. eigenvalues -- 6.29531 6.30175 6.33359 6.40333 6.42161 Alpha virt. eigenvalues -- 6.43220 6.44815 6.47949 6.49762 6.55717 Alpha virt. eigenvalues -- 6.57173 6.59444 6.59950 6.62636 6.63760 Alpha virt. eigenvalues -- 6.65006 6.69312 6.70184 6.71641 6.76209 Alpha virt. eigenvalues -- 6.77100 6.79180 6.81826 6.89039 6.92143 Alpha virt. eigenvalues -- 6.92491 6.94254 6.95499 6.98378 7.01082 Alpha virt. eigenvalues -- 7.02680 7.09301 7.11401 7.16816 7.18642 Alpha virt. eigenvalues -- 7.20318 7.26348 7.28862 7.31341 7.36188 Alpha virt. eigenvalues -- 7.37794 7.46449 7.48329 7.58257 7.75300 Alpha virt. eigenvalues -- 7.82656 7.86496 7.97155 8.21302 8.31795 Alpha virt. eigenvalues -- 8.37786 13.44465 14.90087 15.03952 15.57127 Alpha virt. eigenvalues -- 17.32034 17.64733 17.65907 18.07964 19.06689 Beta occ. eigenvalues -- -19.35949 -19.32333 -19.32067 -19.30066 -10.35712 Beta occ. eigenvalues -- -10.35551 -10.30514 -10.28961 -10.28651 -1.27534 Beta occ. eigenvalues -- -1.24786 -1.03471 -0.96535 -0.88287 -0.84477 Beta occ. eigenvalues -- -0.80537 -0.71632 -0.68394 -0.65159 -0.60517 Beta occ. eigenvalues -- -0.58750 -0.57880 -0.55777 -0.55002 -0.52713 Beta occ. eigenvalues -- -0.50865 -0.49318 -0.48389 -0.47795 -0.47262 Beta occ. eigenvalues -- -0.44689 -0.43390 -0.42822 -0.40271 -0.36504 Beta occ. eigenvalues -- -0.34427 Beta virt. eigenvalues -- -0.02702 0.02516 0.03461 0.03723 0.04219 Beta virt. eigenvalues -- 0.05399 0.05663 0.05863 0.06353 0.06546 Beta virt. eigenvalues -- 0.07864 0.08369 0.09439 0.10567 0.10949 Beta virt. eigenvalues -- 0.11280 0.11718 0.11952 0.12405 0.12905 Beta virt. eigenvalues -- 0.13354 0.13523 0.13858 0.14254 0.14588 Beta virt. eigenvalues -- 0.15034 0.15726 0.15847 0.16285 0.17376 Beta virt. eigenvalues -- 0.17417 0.18202 0.19095 0.19529 0.19878 Beta virt. eigenvalues -- 0.20439 0.21414 0.21660 0.22300 0.22816 Beta virt. eigenvalues -- 0.23615 0.24283 0.24403 0.24641 0.25255 Beta virt. eigenvalues -- 0.25505 0.25925 0.26143 0.26568 0.26859 Beta virt. eigenvalues -- 0.27196 0.28424 0.28950 0.29216 0.30124 Beta virt. eigenvalues -- 0.30201 0.30961 0.31927 0.32621 0.33065 Beta virt. eigenvalues -- 0.33274 0.33401 0.34203 0.34424 0.34697 Beta virt. eigenvalues -- 0.35276 0.36106 0.36492 0.37034 0.37712 Beta virt. eigenvalues -- 0.37833 0.38346 0.38438 0.39816 0.40035 Beta virt. eigenvalues -- 0.40227 0.40380 0.41062 0.41255 0.41542 Beta virt. eigenvalues -- 0.42656 0.43210 0.43609 0.43945 0.44145 Beta virt. eigenvalues -- 0.44918 0.45267 0.45569 0.46311 0.46437 Beta virt. eigenvalues -- 0.46672 0.46922 0.47786 0.48105 0.48842 Beta virt. eigenvalues -- 0.49511 0.50266 0.51038 0.51415 0.52092 Beta virt. eigenvalues -- 0.52908 0.53487 0.54102 0.54407 0.55016 Beta virt. eigenvalues -- 0.55612 0.56268 0.57011 0.57729 0.58210 Beta virt. eigenvalues -- 0.59133 0.59509 0.60395 0.60567 0.61090 Beta virt. eigenvalues -- 0.61602 0.62456 0.63228 0.64207 0.64542 Beta virt. eigenvalues -- 0.65340 0.66063 0.66789 0.66966 0.68620 Beta virt. eigenvalues -- 0.69046 0.69716 0.70707 0.70820 0.72245 Beta virt. eigenvalues -- 0.72510 0.73676 0.74739 0.75358 0.75376 Beta virt. eigenvalues -- 0.76377 0.77153 0.77668 0.78854 0.79036 Beta virt. eigenvalues -- 0.79360 0.79997 0.80650 0.81621 0.82898 Beta virt. eigenvalues -- 0.83183 0.83320 0.84734 0.85277 0.85386 Beta virt. eigenvalues -- 0.85845 0.86477 0.87306 0.87716 0.88147 Beta virt. eigenvalues -- 0.88653 0.89549 0.89783 0.90418 0.91370 Beta virt. eigenvalues -- 0.91935 0.92443 0.92912 0.93926 0.94251 Beta virt. eigenvalues -- 0.94632 0.95159 0.95941 0.96556 0.97452 Beta virt. eigenvalues -- 0.97702 0.98262 0.98827 0.99538 0.99962 Beta virt. eigenvalues -- 1.00484 1.01444 1.01757 1.02853 1.03397 Beta virt. eigenvalues -- 1.04297 1.04656 1.04841 1.05751 1.07189 Beta virt. eigenvalues -- 1.07504 1.08499 1.09019 1.09803 1.10139 Beta virt. eigenvalues -- 1.10391 1.11536 1.12254 1.13192 1.13604 Beta virt. eigenvalues -- 1.14273 1.15623 1.15954 1.16726 1.17534 Beta virt. eigenvalues -- 1.17808 1.18414 1.18944 1.19900 1.20382 Beta virt. eigenvalues -- 1.21587 1.21980 1.22504 1.23386 1.24561 Beta virt. eigenvalues -- 1.24932 1.25925 1.27570 1.28364 1.30039 Beta virt. eigenvalues -- 1.30506 1.31641 1.32640 1.32943 1.33802 Beta virt. eigenvalues -- 1.34643 1.34747 1.36166 1.37718 1.38953 Beta virt. eigenvalues -- 1.38975 1.39779 1.40039 1.41185 1.41406 Beta virt. eigenvalues -- 1.41545 1.42300 1.42472 1.43268 1.44554 Beta virt. eigenvalues -- 1.46292 1.47605 1.48007 1.48747 1.49104 Beta virt. eigenvalues -- 1.50282 1.51982 1.52194 1.52616 1.53508 Beta virt. eigenvalues -- 1.53864 1.55049 1.55835 1.56226 1.57982 Beta virt. eigenvalues -- 1.58426 1.58653 1.59021 1.59719 1.59885 Beta virt. eigenvalues -- 1.60723 1.61835 1.62561 1.62647 1.64003 Beta virt. eigenvalues -- 1.64330 1.64634 1.66069 1.67041 1.67106 Beta virt. eigenvalues -- 1.68008 1.68470 1.69721 1.71220 1.71742 Beta virt. eigenvalues -- 1.72937 1.73559 1.73855 1.74748 1.75945 Beta virt. eigenvalues -- 1.76180 1.76502 1.78577 1.79189 1.79765 Beta virt. eigenvalues -- 1.80155 1.81914 1.82587 1.83396 1.84622 Beta virt. eigenvalues -- 1.85056 1.85780 1.86723 1.87807 1.88660 Beta virt. eigenvalues -- 1.90207 1.91034 1.92370 1.92962 1.93269 Beta virt. eigenvalues -- 1.94697 1.95124 1.97325 1.98130 1.99297 Beta virt. eigenvalues -- 2.00447 2.01124 2.02269 2.03525 2.03796 Beta virt. eigenvalues -- 2.06499 2.06932 2.07580 2.09128 2.09935 Beta virt. eigenvalues -- 2.10889 2.11363 2.12075 2.13195 2.14211 Beta virt. eigenvalues -- 2.15018 2.15798 2.16302 2.17025 2.18300 Beta virt. eigenvalues -- 2.19213 2.20568 2.21377 2.22335 2.23559 Beta virt. eigenvalues -- 2.24183 2.25678 2.26303 2.27524 2.28630 Beta virt. eigenvalues -- 2.29989 2.30991 2.33418 2.33545 2.34391 Beta virt. eigenvalues -- 2.36636 2.37317 2.39223 2.39985 2.40999 Beta virt. eigenvalues -- 2.42486 2.43370 2.44800 2.46443 2.47414 Beta virt. eigenvalues -- 2.48217 2.49420 2.49887 2.51024 2.52988 Beta virt. eigenvalues -- 2.54290 2.54963 2.57616 2.59733 2.60912 Beta virt. eigenvalues -- 2.63939 2.65412 2.67865 2.68379 2.71007 Beta virt. eigenvalues -- 2.71895 2.73803 2.75426 2.76011 2.77671 Beta virt. eigenvalues -- 2.78975 2.80767 2.83654 2.85775 2.87567 Beta virt. eigenvalues -- 2.90414 2.92337 2.93733 2.93877 2.95548 Beta virt. eigenvalues -- 2.97155 3.01268 3.01965 3.02868 3.05800 Beta virt. eigenvalues -- 3.09486 3.12935 3.13989 3.15745 3.18626 Beta virt. eigenvalues -- 3.20874 3.22331 3.23392 3.25182 3.26201 Beta virt. eigenvalues -- 3.27964 3.29558 3.31815 3.32439 3.34187 Beta virt. eigenvalues -- 3.35414 3.36890 3.38973 3.39844 3.41787 Beta virt. eigenvalues -- 3.42796 3.43760 3.44668 3.45376 3.48460 Beta virt. eigenvalues -- 3.48616 3.49451 3.50253 3.51287 3.53724 Beta virt. eigenvalues -- 3.54884 3.55988 3.57042 3.57990 3.60562 Beta virt. eigenvalues -- 3.62036 3.62611 3.64144 3.66031 3.67306 Beta virt. eigenvalues -- 3.68440 3.69006 3.71849 3.72090 3.73379 Beta virt. eigenvalues -- 3.73730 3.75451 3.76356 3.76934 3.78082 Beta virt. eigenvalues -- 3.78161 3.79964 3.82732 3.84257 3.85472 Beta virt. eigenvalues -- 3.86985 3.87768 3.89447 3.90490 3.91195 Beta virt. eigenvalues -- 3.92509 3.94810 3.95967 3.97531 3.99458 Beta virt. eigenvalues -- 4.00503 4.01809 4.03325 4.03861 4.04935 Beta virt. eigenvalues -- 4.05865 4.08112 4.08672 4.09159 4.10843 Beta virt. eigenvalues -- 4.11424 4.13360 4.15642 4.16518 4.18174 Beta virt. eigenvalues -- 4.19335 4.20824 4.22381 4.23523 4.24769 Beta virt. eigenvalues -- 4.25909 4.29815 4.30641 4.32191 4.33181 Beta virt. eigenvalues -- 4.35279 4.36424 4.37183 4.38085 4.39756 Beta virt. eigenvalues -- 4.44069 4.45058 4.45941 4.46512 4.48069 Beta virt. eigenvalues -- 4.50054 4.51089 4.52953 4.54575 4.55802 Beta virt. eigenvalues -- 4.58016 4.58474 4.59310 4.62027 4.62893 Beta virt. eigenvalues -- 4.63122 4.63788 4.66028 4.67541 4.67958 Beta virt. eigenvalues -- 4.70153 4.72769 4.73541 4.76185 4.77276 Beta virt. eigenvalues -- 4.79044 4.83124 4.83597 4.84769 4.88825 Beta virt. eigenvalues -- 4.90025 4.90574 4.93475 4.93793 4.94656 Beta virt. eigenvalues -- 4.96640 4.98034 5.01340 5.02194 5.03165 Beta virt. eigenvalues -- 5.05217 5.06258 5.07970 5.10157 5.11849 Beta virt. eigenvalues -- 5.12959 5.13733 5.15067 5.17555 5.19019 Beta virt. eigenvalues -- 5.19915 5.21581 5.22282 5.23043 5.24517 Beta virt. eigenvalues -- 5.26169 5.28007 5.29656 5.33353 5.33544 Beta virt. eigenvalues -- 5.35499 5.37843 5.39706 5.43989 5.44432 Beta virt. eigenvalues -- 5.45337 5.51565 5.53389 5.54740 5.56268 Beta virt. eigenvalues -- 5.60582 5.62234 5.66384 5.67542 5.69374 Beta virt. eigenvalues -- 5.69939 5.73719 5.78721 5.81882 5.88388 Beta virt. eigenvalues -- 5.88692 5.89646 5.92365 5.94987 5.95869 Beta virt. eigenvalues -- 5.96718 5.99283 6.01763 6.03649 6.09785 Beta virt. eigenvalues -- 6.11115 6.18888 6.23223 6.26627 6.28354 Beta virt. eigenvalues -- 6.28700 6.30011 6.32047 6.33797 6.40815 Beta virt. eigenvalues -- 6.42586 6.44805 6.45150 6.48749 6.51556 Beta virt. eigenvalues -- 6.55862 6.57681 6.59736 6.61516 6.63372 Beta virt. eigenvalues -- 6.65070 6.65651 6.69475 6.71731 6.72096 Beta virt. eigenvalues -- 6.76971 6.80490 6.82264 6.85429 6.89068 Beta virt. eigenvalues -- 6.92495 6.93369 6.94990 6.99106 7.00057 Beta virt. eigenvalues -- 7.02254 7.03068 7.09409 7.11589 7.19120 Beta virt. eigenvalues -- 7.20605 7.21614 7.27442 7.31106 7.31973 Beta virt. eigenvalues -- 7.36240 7.39175 7.46499 7.51323 7.58316 Beta virt. eigenvalues -- 7.75401 7.83504 7.86586 7.98381 8.21304 Beta virt. eigenvalues -- 8.32818 8.37791 13.47368 14.91292 15.04172 Beta virt. eigenvalues -- 15.57130 17.32029 17.64729 17.65917 18.07980 Beta virt. eigenvalues -- 19.06692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364948 0.415908 0.015211 -0.002968 0.015624 -0.006560 2 C 0.415908 6.305005 0.377441 0.445011 -0.309748 -0.101496 3 H 0.015211 0.377441 0.424255 -0.025500 -0.022665 -0.004905 4 H -0.002968 0.445011 -0.025500 0.374207 -0.057853 -0.014304 5 C 0.015624 -0.309748 -0.022665 -0.057853 5.638012 0.379571 6 H -0.006560 -0.101496 -0.004905 -0.014304 0.379571 0.610892 7 C -0.009344 0.051039 -0.022779 0.008538 -0.205502 -0.024690 8 H -0.001802 -0.060614 -0.026506 -0.002657 -0.042082 0.055582 9 H -0.018812 0.014755 -0.012378 0.008729 0.001559 -0.087788 10 C 0.003956 0.001490 0.011747 0.000718 -0.067335 -0.016544 11 H -0.000254 0.011055 0.001742 0.000983 0.036029 -0.021757 12 C 0.000678 -0.003643 0.000910 -0.000904 -0.034043 0.019885 13 H 0.000927 0.003708 0.000543 -0.000129 -0.001276 0.012706 14 H 0.000268 -0.001342 -0.000390 -0.000158 0.000843 -0.021927 15 H -0.000198 -0.002728 -0.000308 -0.000106 -0.016772 0.008138 16 O -0.004407 0.062446 0.024752 -0.001610 -0.115032 -0.019679 17 O -0.001746 -0.016589 0.001170 -0.014077 -0.018139 -0.031079 18 H -0.002026 0.008200 0.001802 0.004106 -0.026086 0.013353 19 O 0.000147 -0.002225 -0.000574 -0.000076 0.008261 -0.000631 20 O 0.000014 -0.000621 -0.000117 -0.000026 0.006873 0.000751 7 8 9 10 11 12 1 H -0.009344 -0.001802 -0.018812 0.003956 -0.000254 0.000678 2 C 0.051039 -0.060614 0.014755 0.001490 0.011055 -0.003643 3 H -0.022779 -0.026506 -0.012378 0.011747 0.001742 0.000910 4 H 0.008538 -0.002657 0.008729 0.000718 0.000983 -0.000904 5 C -0.205502 -0.042082 0.001559 -0.067335 0.036029 -0.034043 6 H -0.024690 0.055582 -0.087788 -0.016544 -0.021757 0.019885 7 C 5.990650 0.538544 0.235822 -0.113043 -0.128867 0.114965 8 H 0.538544 0.718109 -0.208294 -0.157279 -0.096650 0.050801 9 H 0.235822 -0.208294 0.886251 -0.057281 0.072701 -0.117483 10 C -0.113043 -0.157279 -0.057281 6.173148 0.290021 -0.224184 11 H -0.128867 -0.096650 0.072701 0.290021 0.808820 -0.190828 12 C 0.114965 0.050801 -0.117483 -0.224184 -0.190828 6.148666 13 H 0.002345 0.005761 -0.043934 -0.033451 -0.004592 0.382752 14 H -0.007372 -0.001338 0.019922 0.078264 0.035548 0.267914 15 H 0.022902 0.011061 -0.018218 -0.125250 -0.100940 0.545931 16 O 0.059011 -0.011337 0.001978 -0.032904 -0.020218 -0.000309 17 O -0.005547 -0.006362 0.003403 -0.015949 0.002646 0.000066 18 H -0.001626 -0.000473 0.000775 0.003346 0.000155 0.000150 19 O -0.046784 -0.010277 -0.001397 -0.069050 -0.033317 0.070728 20 O -0.052424 -0.004906 -0.000077 -0.129254 0.098243 0.020582 13 14 15 16 17 18 1 H 0.000927 0.000268 -0.000198 -0.004407 -0.001746 -0.002026 2 C 0.003708 -0.001342 -0.002728 0.062446 -0.016589 0.008200 3 H 0.000543 -0.000390 -0.000308 0.024752 0.001170 0.001802 4 H -0.000129 -0.000158 -0.000106 -0.001610 -0.014077 0.004106 5 C -0.001276 0.000843 -0.016772 -0.115032 -0.018139 -0.026086 6 H 0.012706 -0.021927 0.008138 -0.019679 -0.031079 0.013353 7 C 0.002345 -0.007372 0.022902 0.059011 -0.005547 -0.001626 8 H 0.005761 -0.001338 0.011061 -0.011337 -0.006362 -0.000473 9 H -0.043934 0.019922 -0.018218 0.001978 0.003403 0.000775 10 C -0.033451 0.078264 -0.125250 -0.032904 -0.015949 0.003346 11 H -0.004592 0.035548 -0.100940 -0.020218 0.002646 0.000155 12 C 0.382752 0.267914 0.545931 -0.000309 0.000066 0.000150 13 H 0.412202 -0.033967 -0.007005 -0.004084 -0.000493 -0.000011 14 H -0.033967 0.421262 -0.063548 0.012514 0.003775 -0.000482 15 H -0.007005 -0.063548 0.531296 -0.000559 0.000649 0.000045 16 O -0.004084 0.012514 -0.000559 8.707322 -0.238561 0.049324 17 O -0.000493 0.003775 0.000649 -0.238561 8.494916 0.161175 18 H -0.000011 -0.000482 0.000045 0.049324 0.161175 0.618478 19 O 0.025972 -0.012114 0.024152 0.007541 0.000397 0.000001 20 O 0.004907 0.000656 -0.018443 0.002771 -0.000004 -0.000003 19 20 1 H 0.000147 0.000014 2 C -0.002225 -0.000621 3 H -0.000574 -0.000117 4 H -0.000076 -0.000026 5 C 0.008261 0.006873 6 H -0.000631 0.000751 7 C -0.046784 -0.052424 8 H -0.010277 -0.004906 9 H -0.001397 -0.000077 10 C -0.069050 -0.129254 11 H -0.033317 0.098243 12 C 0.070728 0.020582 13 H 0.025972 0.004907 14 H -0.012114 0.000656 15 H 0.024152 -0.018443 16 O 0.007541 0.002771 17 O 0.000397 -0.000004 18 H 0.000001 -0.000003 19 O 8.567184 -0.294126 20 O -0.294126 8.769848 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000450 0.000225 -0.000055 0.000107 0.000167 -0.000808 2 C 0.000225 0.000782 0.000189 0.000149 -0.001876 0.002095 3 H -0.000055 0.000189 0.000277 -0.000358 -0.000752 -0.000336 4 H 0.000107 0.000149 -0.000358 0.000731 -0.000053 0.000314 5 C 0.000167 -0.001876 -0.000752 -0.000053 0.004043 0.000413 6 H -0.000808 0.002095 -0.000336 0.000314 0.000413 -0.002915 7 C 0.000533 0.000807 0.000263 -0.000418 -0.012128 -0.002200 8 H -0.000272 -0.002819 0.000880 -0.000536 0.001005 -0.001932 9 H 0.000735 -0.000546 0.000036 0.000116 0.009431 0.005878 10 C 0.000121 0.002063 -0.000131 -0.000032 -0.003176 0.004100 11 H 0.000136 -0.000175 -0.000056 -0.000054 0.000826 0.001693 12 C -0.000340 0.000073 -0.000290 0.000216 0.000419 -0.004761 13 H -0.000054 0.000367 -0.000033 0.000036 0.000417 -0.000350 14 H 0.000023 -0.000535 0.000014 -0.000037 -0.000844 0.001010 15 H -0.000039 0.000205 -0.000002 0.000025 0.000846 -0.000850 16 O -0.000046 0.000017 0.000176 -0.000012 -0.000156 -0.001239 17 O 0.000044 -0.000459 0.000107 -0.000155 -0.000065 0.000514 18 H 0.000011 -0.000078 -0.000005 -0.000037 -0.000081 -0.000118 19 O -0.000024 -0.000302 0.000098 -0.000005 0.000200 -0.000097 20 O 0.000013 -0.000039 -0.000009 -0.000011 0.000409 0.000129 7 8 9 10 11 12 1 H 0.000533 -0.000272 0.000735 0.000121 0.000136 -0.000340 2 C 0.000807 -0.002819 -0.000546 0.002063 -0.000175 0.000073 3 H 0.000263 0.000880 0.000036 -0.000131 -0.000056 -0.000290 4 H -0.000418 -0.000536 0.000116 -0.000032 -0.000054 0.000216 5 C -0.012128 0.001005 0.009431 -0.003176 0.000826 0.000419 6 H -0.002200 -0.001932 0.005878 0.004100 0.001693 -0.004761 7 C 0.045000 0.014727 -0.011312 -0.027119 -0.016499 -0.001776 8 H 0.014727 0.022635 -0.009285 -0.024977 -0.003507 -0.001782 9 H -0.011312 -0.009285 -0.004957 -0.003260 -0.001328 0.011526 10 C -0.027119 -0.024977 -0.003260 0.012884 0.006114 0.020455 11 H -0.016499 -0.003507 -0.001328 0.006114 0.021135 0.003341 12 C -0.001776 -0.001782 0.011526 0.020455 0.003341 -0.003138 13 H 0.001356 -0.001111 0.002699 0.002018 0.002609 -0.009705 14 H 0.003234 0.001029 -0.002261 -0.011679 -0.005739 0.013900 15 H -0.003908 -0.000463 0.001860 0.015155 0.004471 -0.008753 16 O 0.000886 0.001483 -0.000815 -0.001449 -0.001027 0.000639 17 O 0.000205 0.000178 -0.000268 -0.000137 -0.000237 0.000186 18 H 0.000115 0.000052 0.000006 0.000029 0.000008 -0.000057 19 O 0.027318 0.005514 0.002411 -0.013034 -0.013469 -0.016354 20 O -0.011666 -0.000077 -0.000636 0.006337 0.005036 0.002650 13 14 15 16 17 18 1 H -0.000054 0.000023 -0.000039 -0.000046 0.000044 0.000011 2 C 0.000367 -0.000535 0.000205 0.000017 -0.000459 -0.000078 3 H -0.000033 0.000014 -0.000002 0.000176 0.000107 -0.000005 4 H 0.000036 -0.000037 0.000025 -0.000012 -0.000155 -0.000037 5 C 0.000417 -0.000844 0.000846 -0.000156 -0.000065 -0.000081 6 H -0.000350 0.001010 -0.000850 -0.001239 0.000514 -0.000118 7 C 0.001356 0.003234 -0.003908 0.000886 0.000205 0.000115 8 H -0.001111 0.001029 -0.000463 0.001483 0.000178 0.000052 9 H 0.002699 -0.002261 0.001860 -0.000815 -0.000268 0.000006 10 C 0.002018 -0.011679 0.015155 -0.001449 -0.000137 0.000029 11 H 0.002609 -0.005739 0.004471 -0.001027 -0.000237 0.000008 12 C -0.009705 0.013900 -0.008753 0.000639 0.000186 -0.000057 13 H 0.004808 0.000325 -0.002979 -0.000153 0.000028 -0.000007 14 H 0.000325 -0.008816 0.008793 0.000128 -0.000076 0.000035 15 H -0.002979 0.008793 -0.014018 0.000254 0.000032 -0.000013 16 O -0.000153 0.000128 0.000254 0.000526 0.000495 0.000097 17 O 0.000028 -0.000076 0.000032 0.000495 -0.000379 0.000082 18 H -0.000007 0.000035 -0.000013 0.000097 0.000082 -0.000042 19 O 0.006178 0.000706 -0.008863 0.000132 -0.000016 0.000002 20 O -0.005461 0.001161 0.005296 -0.000063 -0.000006 -0.000001 19 20 1 H -0.000024 0.000013 2 C -0.000302 -0.000039 3 H 0.000098 -0.000009 4 H -0.000005 -0.000011 5 C 0.000200 0.000409 6 H -0.000097 0.000129 7 C 0.027318 -0.011666 8 H 0.005514 -0.000077 9 H 0.002411 -0.000636 10 C -0.013034 0.006337 11 H -0.013469 0.005036 12 C -0.016354 0.002650 13 H 0.006178 -0.005461 14 H 0.000706 0.001161 15 H -0.008863 0.005296 16 O 0.000132 -0.000063 17 O -0.000016 -0.000006 18 H 0.000002 -0.000001 19 O 0.463663 -0.165057 20 O -0.165057 0.872681 Mulliken charges and spin densities: 1 2 1 H 0.230434 0.000028 2 C -1.197055 0.000144 3 H 0.256550 0.000015 4 H 0.278076 -0.000011 5 C 0.829763 -0.000956 6 H 0.250482 0.000540 7 C -0.405836 0.007416 8 H 0.250719 0.000744 9 H 0.319767 0.000030 10 C 0.478834 -0.015720 11 H 0.239482 0.003279 12 C -1.052635 0.006448 13 H 0.277119 0.000988 14 H 0.301672 0.000372 15 H 0.209899 -0.002951 16 O -0.478960 -0.000125 17 O -0.319649 0.000074 18 H 0.169795 -0.000002 19 O -0.233811 0.289001 20 O -0.404644 0.710686 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.431996 0.000176 5 C 1.080245 -0.000416 7 C 0.164650 0.008190 10 C 0.718316 -0.012441 12 C -0.263945 0.004857 16 O -0.478960 -0.000125 17 O -0.149855 0.000072 19 O -0.233811 0.289001 20 O -0.404644 0.710686 Electronic spatial extent (au): = 1623.3354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6699 Y= 1.1112 Z= 0.8586 Tot= 3.9294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1621 YY= -55.7795 ZZ= -52.7793 XY= 3.2068 XZ= -5.3436 YZ= 0.4566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9218 YY= 0.4608 ZZ= 3.4610 XY= 3.2068 XZ= -5.3436 YZ= 0.4566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.7927 YYY= -1.8283 ZZZ= -7.7668 XYY= -3.2927 XXY= -7.4558 XXZ= -6.0897 XZZ= 2.4584 YZZ= -1.6549 YYZ= -1.5363 XYZ= 4.0432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1441.8727 YYYY= -369.4478 ZZZZ= -197.6693 XXXY= -35.7203 XXXZ= -83.9746 YYYX= -11.4539 YYYZ= 4.4735 ZZZX= -3.0392 ZZZY= 6.0003 XXYY= -303.1141 XXZZ= -255.8205 YYZZ= -88.5476 XXYZ= 15.5833 YYXZ= -4.4707 ZZXY= -11.2289 N-N= 4.912577690531D+02 E-N=-2.149373150558D+03 KE= 4.950157625302D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01692 0.00604 0.00564 2 C(13) -0.00007 -0.08024 -0.02863 -0.02676 3 H(1) 0.00000 0.00445 0.00159 0.00149 4 H(1) -0.00001 -0.02499 -0.00892 -0.00833 5 C(13) -0.00063 -0.70739 -0.25241 -0.23596 6 H(1) 0.00005 0.24322 0.08679 0.08113 7 C(13) 0.00026 0.29271 0.10445 0.09764 8 H(1) -0.00005 -0.23295 -0.08312 -0.07770 9 H(1) -0.00015 -0.67293 -0.24012 -0.22447 10 C(13) -0.01022 -11.48887 -4.09951 -3.83227 11 H(1) 0.00308 13.78802 4.91991 4.59919 12 C(13) 0.00508 5.70754 2.03659 1.90383 13 H(1) -0.00020 -0.88966 -0.31745 -0.29676 14 H(1) -0.00013 -0.59228 -0.21134 -0.19756 15 H(1) -0.00033 -1.46891 -0.52414 -0.48998 16 O(17) 0.00058 -0.35342 -0.12611 -0.11789 17 O(17) -0.00001 0.00839 0.00300 0.00280 18 H(1) 0.00000 -0.00120 -0.00043 -0.00040 19 O(17) 0.03983 -24.14257 -8.61467 -8.05310 20 O(17) 0.03966 -24.04364 -8.57937 -8.02010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001121 -0.000501 -0.000620 2 Atom 0.001505 -0.000755 -0.000751 3 Atom 0.001395 -0.000589 -0.000806 4 Atom 0.001013 -0.000518 -0.000495 5 Atom 0.002492 -0.001293 -0.001199 6 Atom 0.002339 -0.001437 -0.000901 7 Atom 0.009025 -0.005045 -0.003980 8 Atom 0.007156 -0.002902 -0.004255 9 Atom 0.004667 -0.002138 -0.002530 10 Atom 0.013826 -0.004644 -0.009182 11 Atom 0.012642 -0.002398 -0.010244 12 Atom -0.007578 0.003806 0.003772 13 Atom -0.001916 -0.004252 0.006168 14 Atom 0.002125 -0.000614 -0.001512 15 Atom -0.002920 0.001748 0.001172 16 Atom 0.002662 -0.001322 -0.001340 17 Atom 0.001462 -0.000865 -0.000598 18 Atom 0.001000 -0.000477 -0.000523 19 Atom -0.627783 -0.800718 1.428501 20 Atom -1.216342 -1.431516 2.647858 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000757 0.000550 0.000203 2 Atom 0.000433 0.000317 0.000071 3 Atom 0.000713 -0.000102 -0.000018 4 Atom 0.000214 0.000228 0.000031 5 Atom 0.000424 0.000767 0.000011 6 Atom -0.000237 0.001421 -0.000087 7 Atom 0.003210 0.003660 0.001609 8 Atom 0.004702 -0.002234 -0.000978 9 Atom 0.004966 0.004066 0.002155 10 Atom -0.007013 0.006400 -0.003981 11 Atom -0.010935 -0.003347 0.002079 12 Atom 0.000386 0.002168 -0.019595 13 Atom -0.001228 0.005397 -0.001645 14 Atom -0.003666 0.002773 -0.002545 15 Atom -0.004600 0.006737 -0.009734 16 Atom -0.000816 -0.000317 0.000000 17 Atom -0.000465 0.000272 -0.000056 18 Atom -0.000314 -0.000108 0.000019 19 Atom 0.034800 -0.617594 -0.276741 20 Atom 0.123201 -1.123701 -0.532451 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.429 -0.153 -0.143 -0.4315 0.8109 0.3952 1 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 -0.0697 -0.4667 0.8817 Bcc 0.0016 0.841 0.300 0.280 0.8994 0.3529 0.2579 Baa -0.0008 -0.112 -0.040 -0.038 -0.1417 0.9554 -0.2591 2 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.1758 0.2333 0.9564 Bcc 0.0016 0.219 0.078 0.073 0.9742 0.1810 0.1350 Baa -0.0008 -0.442 -0.158 -0.148 -0.2709 0.7610 -0.5894 3 H(1) Bbb -0.0008 -0.427 -0.152 -0.142 -0.1484 0.5720 0.8067 Bcc 0.0016 0.869 0.310 0.290 0.9511 0.3060 -0.0420 Baa -0.0005 -0.292 -0.104 -0.097 -0.1356 0.9908 -0.0034 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.1439 -0.0163 0.9895 Bcc 0.0011 0.574 0.205 0.192 0.9803 0.1347 0.1448 Baa -0.0014 -0.190 -0.068 -0.063 -0.2126 0.6658 0.7152 5 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 0.0535 0.7388 -0.6718 Bcc 0.0027 0.361 0.129 0.120 0.9757 0.1045 0.1927 Baa -0.0015 -0.775 -0.277 -0.258 0.1040 0.9881 -0.1130 6 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 -0.3409 0.1422 0.9293 Bcc 0.0029 1.541 0.550 0.514 0.9343 -0.0581 0.3517 Baa -0.0062 -0.836 -0.298 -0.279 -0.0546 0.8524 -0.5201 7 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 -0.3324 0.4757 0.8144 Bcc 0.0108 1.445 0.516 0.482 0.9415 0.2174 0.2574 Baa -0.0048 -2.570 -0.917 -0.857 -0.2128 0.8050 0.5539 8 H(1) Bbb -0.0046 -2.469 -0.881 -0.824 0.3417 -0.4697 0.8140 Bcc 0.0094 5.040 1.798 1.681 0.9154 0.3625 -0.1751 Baa -0.0048 -2.537 -0.905 -0.846 -0.4588 0.8883 -0.0217 9 H(1) Bbb -0.0043 -2.321 -0.828 -0.774 -0.3361 -0.1509 0.9297 Bcc 0.0091 4.858 1.733 1.620 0.8225 0.4338 0.3678 Baa -0.0117 -1.576 -0.562 -0.526 -0.1207 0.3922 0.9119 10 C(13) Bbb -0.0064 -0.862 -0.307 -0.287 0.3984 0.8606 -0.3174 Bcc 0.0182 2.437 0.870 0.813 0.9093 -0.3250 0.2601 Baa -0.0108 -5.764 -2.057 -1.923 0.0686 -0.1545 0.9856 11 H(1) Bbb -0.0081 -4.332 -1.546 -1.445 0.4765 0.8730 0.1037 Bcc 0.0189 10.096 3.603 3.368 0.8765 -0.4625 -0.1336 Baa -0.0162 -2.172 -0.775 -0.725 -0.2063 0.6869 0.6968 12 C(13) Bbb -0.0072 -0.973 -0.347 -0.324 0.9776 0.1743 0.1176 Bcc 0.0234 3.145 1.122 1.049 0.0407 -0.7055 0.7075 Baa -0.0049 -2.639 -0.942 -0.880 0.7022 0.6696 -0.2419 13 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 -0.5550 0.7276 0.4032 Bcc 0.0092 4.894 1.746 1.633 0.4460 -0.1489 0.8825 Baa -0.0037 -1.963 -0.700 -0.655 0.1304 0.7211 0.6804 14 H(1) Bbb -0.0027 -1.467 -0.523 -0.489 0.6709 0.4411 -0.5961 Bcc 0.0064 3.429 1.224 1.144 0.7300 -0.5342 0.4263 Baa -0.0091 -4.877 -1.740 -1.627 -0.4600 0.4758 0.7496 15 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 0.7861 0.6108 0.0947 Bcc 0.0148 7.909 2.822 2.638 0.4128 -0.6329 0.6550 Baa -0.0015 0.109 0.039 0.036 0.2054 0.8992 0.3862 16 O(17) Bbb -0.0013 0.097 0.035 0.032 -0.0073 -0.3932 0.9194 Bcc 0.0028 -0.206 -0.073 -0.069 0.9786 -0.1917 -0.0742 Baa -0.0010 0.069 0.025 0.023 0.1875 0.9822 0.0116 17 O(17) Bbb -0.0006 0.046 0.016 0.015 -0.1260 0.0123 0.9920 Bcc 0.0016 -0.115 -0.041 -0.038 0.9741 -0.1875 0.1261 Baa -0.0005 -0.289 -0.103 -0.096 0.2093 0.9523 0.2220 18 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.0215 -0.2315 0.9726 Bcc 0.0011 0.572 0.204 0.191 0.9776 -0.1988 -0.0689 Baa -0.8589 62.152 22.177 20.732 0.5116 0.8256 0.2380 19 O(17) Bbb -0.7721 55.870 19.936 18.636 0.8177 -0.5529 0.1600 Bcc 1.6311 -118.023 -42.113 -39.368 -0.2637 -0.1128 0.9580 Baa -1.5311 110.788 39.532 36.955 0.8115 0.5110 0.2833 20 O(17) Bbb -1.4868 107.586 38.389 35.887 -0.5243 0.8509 -0.0329 Bcc 3.0179 -218.374 -77.921 -72.842 -0.2579 -0.1218 0.9585 --------------------------------------------------------------------------------- 1\1\GINC-NODE360\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,2.1479437 282,2.2204568993,0.9646369274\C,2.3524837369,1.4430714113,0.2284373471 \H,2.3718215079,1.9008984684,-0.7613924848\H,3.3341923487,1.0265560842 ,0.4473368609\C,1.2862357278,0.365601229,0.295126465\H,1.2850013173,-0 .0896534769,1.289257587\C,-0.0972895062,0.9072477415,-0.0310141063\H,- 0.0736293303,1.3943772318,-1.0076281709\H,-0.3369769346,1.675155997,0. 7075584194\C,-1.1964947281,-0.1428530753,-0.0241943857\H,-1.0885848023 ,-0.8278495243,-0.862773095\C,-1.343851419,-0.9082512489,1.2718296133\ H,-1.4002816311,-0.2290970676,2.1236079099\H,-0.4931045855,-1.57467748 8,1.4065480294\H,-2.2469516108,-1.5143411546,1.2398689272\O,1.51140357 48,-0.670959796,-0.6576150528\O,2.6460602827,-1.4212430575,-0.23919714 5\H,3.2914343704,-1.1903061491,-0.9144789625\O,-2.4178252587,0.6199559 48,-0.2808826144\O,-3.4130327881,-0.1457309722,-0.6144100692\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8662214\S2=0.754599\S2-1=0.\S2A=0.7 50014\RMSD=4.076e-09\RMSF=8.461e-06\Dipole=1.4477078,0.4348278,0.32402 11\Quadrupole=-2.9005272,0.32731,2.5732173,2.312169,-4.0140999,0.41639 45\PG=C01 [X(C5H11O4)]\\@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 1 days 16 hours 55 minutes 38.7 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 00:45:33 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-r011.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,2.1479437282,2.2204568993,0.9646369274 C,0,2.3524837369,1.4430714113,0.2284373471 H,0,2.3718215079,1.9008984684,-0.7613924848 H,0,3.3341923487,1.0265560842,0.4473368609 C,0,1.2862357278,0.365601229,0.295126465 H,0,1.2850013173,-0.0896534769,1.289257587 C,0,-0.0972895062,0.9072477415,-0.0310141063 H,0,-0.0736293303,1.3943772318,-1.0076281709 H,0,-0.3369769346,1.675155997,0.7075584194 C,0,-1.1964947281,-0.1428530753,-0.0241943857 H,0,-1.0885848023,-0.8278495243,-0.862773095 C,0,-1.343851419,-0.9082512489,1.2718296133 H,0,-1.4002816311,-0.2290970676,2.1236079099 H,0,-0.4931045855,-1.574677488,1.4065480294 H,0,-2.2469516108,-1.5143411546,1.2398689272 O,0,1.5114035748,-0.670959796,-0.6576150528 O,0,2.6460602827,-1.4212430575,-0.239197145 H,0,3.2914343704,-1.1903061491,-0.9144789625 O,0,-2.4178252587,0.619955948,-0.2808826144 O,0,-3.4130327881,-0.1457309722,-0.6144100692 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5211 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4258 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5202 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0882 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5124 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4627 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0909 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4232 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4746 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8347 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1751 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0912 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5119 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.6808 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6587 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.1394 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.0807 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.0089 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.7597 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.0249 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3295 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 107.7583 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.2501 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.2191 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 109.1435 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.9044 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0803 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.0804 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.0475 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.5779 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0132 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.4491 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.0445 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.8518 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.7309 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.9535 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0743 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.128 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2232 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.6472 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.1673 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.6414 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.8798 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 179.7243 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.4962 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -57.9825 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 59.862 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.5328 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -178.946 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -61.1014 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 55.4119 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -60.8033 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 178.0392 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 177.7343 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.519 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -59.6385 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -66.5534 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 177.2313 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 56.0739 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 70.7268 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -50.0131 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -167.2697 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -69.5785 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 57.0278 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 176.7678 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 53.15 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 179.7562 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -60.5037 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 169.9001 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -63.4937 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 56.2464 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 50.175 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -70.4165 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 170.8378 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.0373 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 56.4458 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -62.2999 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -66.5352 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 172.8733 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 54.1276 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 165.1136 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 47.8851 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -71.3991 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -111.256 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 2.147944 2.220457 0.964637 2 6 0 2.352484 1.443071 0.228437 3 1 0 2.371822 1.900898 -0.761392 4 1 0 3.334192 1.026556 0.447337 5 6 0 1.286236 0.365601 0.295126 6 1 0 1.285001 -0.089653 1.289258 7 6 0 -0.097290 0.907248 -0.031014 8 1 0 -0.073629 1.394377 -1.007628 9 1 0 -0.336977 1.675156 0.707558 10 6 0 -1.196495 -0.142853 -0.024194 11 1 0 -1.088585 -0.827850 -0.862773 12 6 0 -1.343851 -0.908251 1.271830 13 1 0 -1.400282 -0.229097 2.123608 14 1 0 -0.493105 -1.574677 1.406548 15 1 0 -2.246952 -1.514341 1.239869 16 8 0 1.511404 -0.670960 -0.657615 17 8 0 2.646060 -1.421243 -0.239197 18 1 0 3.291434 -1.190306 -0.914479 19 8 0 -2.417825 0.619956 -0.280883 20 8 0 -3.413033 -0.145731 -0.614410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090025 0.000000 3 H 1.769581 1.090753 0.000000 4 H 1.760734 1.088648 1.775291 0.000000 5 C 2.152040 1.517325 2.156819 2.157349 0.000000 6 H 2.487299 2.148047 3.057555 2.480713 1.093414 7 C 2.785123 2.521073 2.759946 3.466716 1.521148 8 H 3.083444 2.723280 2.509467 3.723636 2.145876 9 H 2.557005 2.741645 3.089719 3.737095 2.125995 10 C 4.212872 3.895411 4.177710 4.702870 2.554299 11 H 4.806945 4.264830 4.408033 4.971536 2.899108 12 C 4.698491 4.503363 5.082474 5.129070 3.081235 13 H 4.464687 4.524496 5.204697 5.177045 3.303693 14 H 4.644725 4.311859 4.998739 4.725961 2.857620 15 H 5.774043 5.560943 6.082925 6.183319 4.112193 16 O 3.375970 2.441645 2.713954 2.724892 1.425790 17 O 3.867727 2.917048 3.374095 2.633738 2.308124 18 H 4.058565 3.020358 3.228726 2.602085 2.811550 19 O 4.995915 4.867522 4.981207 5.812171 3.757200 20 O 6.246334 6.039525 6.137983 6.930123 4.813714 6 7 8 9 10 6 H 0.000000 7 C 2.155843 0.000000 8 H 3.053508 1.091618 0.000000 9 H 2.466524 1.092073 1.757855 0.000000 10 C 2.808168 1.520201 2.142673 2.139951 0.000000 11 H 3.287869 2.164498 2.447327 3.048917 1.088154 12 C 2.753411 2.558780 3.480157 2.829521 1.512358 13 H 2.815374 2.762510 3.768330 2.600383 2.159172 14 H 2.319637 2.895377 3.849609 3.327819 2.142873 15 H 3.808788 3.478546 4.270271 3.755563 2.140630 16 O 2.044380 2.339073 2.626872 3.283971 2.830695 17 O 2.441677 3.604328 3.989350 4.402561 4.055334 18 H 3.177053 4.082119 4.244163 4.899719 4.693748 19 O 4.084092 2.351565 2.573547 2.533849 1.462674 20 O 5.069381 3.527502 3.698401 3.811214 2.293775 11 12 13 14 15 11 H 0.000000 12 C 2.151315 0.000000 13 H 3.061720 1.090853 0.000000 14 H 2.462147 1.089056 1.774185 0.000000 15 H 2.496836 1.088098 1.774739 1.762782 0.000000 16 O 2.612785 3.454207 4.050723 3.015879 4.293829 17 O 3.832563 4.297180 4.834971 3.547728 5.112521 18 H 4.395295 5.132775 5.671516 4.456192 5.951465 19 O 2.049785 2.428941 2.745516 3.371704 2.626234 20 O 2.435165 2.901870 3.399244 3.827811 2.582865 16 17 18 19 20 16 O 0.000000 17 O 1.423181 0.000000 18 H 1.871953 0.962208 0.000000 19 O 4.152978 5.459960 6.022802 0.000000 20 O 4.952555 6.203251 6.791985 1.299213 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 2.137981 2.214348 1.012751 2 6 0 2.349687 1.456352 0.258577 3 1 0 2.367923 1.937963 -0.719922 4 1 0 3.333865 1.041670 0.469730 5 6 0 1.291024 0.370054 0.296846 6 1 0 1.290863 -0.108961 1.279750 7 6 0 -0.095619 0.909556 -0.019461 8 1 0 -0.073299 1.420173 -0.984035 9 1 0 -0.342408 1.657771 0.736774 10 6 0 -1.187302 -0.148176 -0.040465 11 1 0 -1.072659 -0.812036 -0.894998 12 6 0 -1.332026 -0.945529 1.236449 13 1 0 -1.395178 -0.287462 2.104158 14 1 0 -0.476835 -1.608950 1.357133 15 1 0 -2.230699 -1.557067 1.187804 16 8 0 1.525685 -0.641685 -0.679983 17 8 0 2.664755 -1.393741 -0.277025 18 1 0 3.309942 -1.142068 -0.945037 19 8 0 -2.413488 0.611900 -0.281645 20 8 0 -3.402463 -0.152590 -0.635820 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0791100 0.7808493 0.7119362 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 491.2697424667 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 = 491.2577690531 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.31D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r011.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) = -497.866221413 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.72075917D+02 **** Warning!!: The largest beta MO coefficient is 0.70741563D+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= 6.68D+01 1.43D+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= 9.22D+00 5.32D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 6.01D-01 1.53D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-02 1.08D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-04 1.05D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.91D-06 1.24D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.04D-08 1.16D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.88D-10 8.76D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-12 9.18D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.71D-14 9.05D-09. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.53D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 83.99 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 -- -19.36840 -19.32334 -19.32068 -19.31748 -10.35710 Alpha occ. eigenvalues -- -10.35516 -10.30516 -10.28961 -10.28675 -1.30381 Alpha occ. eigenvalues -- -1.24787 -1.03503 -0.98962 -0.89050 -0.85453 Alpha occ. eigenvalues -- -0.80627 -0.72194 -0.68600 -0.65204 -0.62122 Alpha occ. eigenvalues -- -0.59576 -0.59151 -0.57335 -0.55665 -0.53800 Alpha occ. eigenvalues -- -0.52307 -0.49762 -0.49015 -0.48221 -0.47604 Alpha occ. eigenvalues -- -0.45120 -0.44390 -0.43406 -0.40305 -0.36567 Alpha occ. eigenvalues -- -0.36349 -0.35987 Alpha virt. eigenvalues -- 0.02516 0.03455 0.03705 0.04178 0.05376 Alpha virt. eigenvalues -- 0.05588 0.05843 0.06303 0.06553 0.07803 Alpha virt. eigenvalues -- 0.08326 0.09408 0.10548 0.10941 0.11243 Alpha virt. eigenvalues -- 0.11686 0.11894 0.12379 0.12840 0.13309 Alpha virt. eigenvalues -- 0.13431 0.13835 0.14096 0.14575 0.14998 Alpha virt. eigenvalues -- 0.15647 0.15787 0.16230 0.17200 0.17359 Alpha virt. eigenvalues -- 0.18184 0.18961 0.19519 0.19869 0.20339 Alpha virt. eigenvalues -- 0.21326 0.21458 0.22284 0.22717 0.23453 Alpha virt. eigenvalues -- 0.23619 0.24225 0.24549 0.25153 0.25431 Alpha virt. eigenvalues -- 0.25889 0.26096 0.26359 0.26822 0.27025 Alpha virt. eigenvalues -- 0.28376 0.28898 0.29115 0.30027 0.30138 Alpha virt. eigenvalues -- 0.30926 0.31866 0.32566 0.32931 0.33152 Alpha virt. eigenvalues -- 0.33370 0.33991 0.34349 0.34676 0.35277 Alpha virt. eigenvalues -- 0.36112 0.36429 0.37000 0.37703 0.37812 Alpha virt. eigenvalues -- 0.38308 0.38420 0.39784 0.40013 0.40162 Alpha virt. eigenvalues -- 0.40336 0.41036 0.41205 0.41535 0.42646 Alpha virt. eigenvalues -- 0.43167 0.43565 0.43934 0.44127 0.44902 Alpha virt. eigenvalues -- 0.45239 0.45502 0.46286 0.46422 0.46606 Alpha virt. eigenvalues -- 0.46917 0.47761 0.48085 0.48782 0.49477 Alpha virt. eigenvalues -- 0.50239 0.51030 0.51357 0.52075 0.52871 Alpha virt. eigenvalues -- 0.53459 0.54087 0.54393 0.54987 0.55601 Alpha virt. eigenvalues -- 0.56239 0.57001 0.57639 0.58184 0.59052 Alpha virt. eigenvalues -- 0.59490 0.60366 0.60559 0.61046 0.61556 Alpha virt. eigenvalues -- 0.62445 0.63164 0.64176 0.64460 0.65294 Alpha virt. eigenvalues -- 0.65946 0.66739 0.66839 0.68573 0.68982 Alpha virt. eigenvalues -- 0.69617 0.70607 0.70710 0.72191 0.72445 Alpha virt. eigenvalues -- 0.73586 0.74686 0.75286 0.75323 0.76247 Alpha virt. eigenvalues -- 0.77038 0.77612 0.78764 0.78969 0.79118 Alpha virt. eigenvalues -- 0.79598 0.80610 0.81557 0.82814 0.82949 Alpha virt. eigenvalues -- 0.83187 0.84683 0.85207 0.85364 0.85823 Alpha virt. eigenvalues -- 0.86313 0.87250 0.87600 0.88039 0.88563 Alpha virt. eigenvalues -- 0.89431 0.89729 0.90388 0.91336 0.91854 Alpha virt. eigenvalues -- 0.92415 0.92867 0.93863 0.94222 0.94580 Alpha virt. eigenvalues -- 0.95128 0.95883 0.96517 0.97430 0.97669 Alpha virt. eigenvalues -- 0.98191 0.98771 0.99406 0.99837 1.00430 Alpha virt. eigenvalues -- 1.01373 1.01740 1.02796 1.03381 1.04162 Alpha virt. eigenvalues -- 1.04564 1.04790 1.05630 1.07139 1.07462 Alpha virt. eigenvalues -- 1.08405 1.09001 1.09709 1.10047 1.10358 Alpha virt. eigenvalues -- 1.11469 1.12246 1.13135 1.13571 1.14253 Alpha virt. eigenvalues -- 1.15511 1.15920 1.16669 1.17479 1.17777 Alpha virt. eigenvalues -- 1.18256 1.18915 1.19855 1.20312 1.21547 Alpha virt. eigenvalues -- 1.21934 1.22485 1.23295 1.24517 1.24882 Alpha virt. eigenvalues -- 1.25886 1.27561 1.28342 1.30010 1.30431 Alpha virt. eigenvalues -- 1.31452 1.32621 1.32922 1.33771 1.34353 Alpha virt. eigenvalues -- 1.34724 1.36083 1.37665 1.38863 1.38910 Alpha virt. eigenvalues -- 1.39740 1.40017 1.41075 1.41216 1.41379 Alpha virt. eigenvalues -- 1.42239 1.42392 1.43216 1.44467 1.46147 Alpha virt. eigenvalues -- 1.47555 1.47944 1.48300 1.49047 1.50257 Alpha virt. eigenvalues -- 1.51837 1.52022 1.52553 1.53449 1.53826 Alpha virt. eigenvalues -- 1.55012 1.55803 1.56179 1.57919 1.58344 Alpha virt. eigenvalues -- 1.58614 1.58945 1.59686 1.59832 1.60659 Alpha virt. eigenvalues -- 1.61744 1.62512 1.62556 1.63958 1.64211 Alpha virt. eigenvalues -- 1.64588 1.65971 1.66946 1.67076 1.67960 Alpha virt. eigenvalues -- 1.68416 1.69646 1.71134 1.71595 1.72874 Alpha virt. eigenvalues -- 1.73534 1.73800 1.74673 1.75871 1.76143 Alpha virt. eigenvalues -- 1.76405 1.78475 1.79070 1.79685 1.80076 Alpha virt. eigenvalues -- 1.81850 1.82516 1.83374 1.84574 1.85022 Alpha virt. eigenvalues -- 1.85721 1.86639 1.87751 1.88506 1.90125 Alpha virt. eigenvalues -- 1.90998 1.92317 1.92783 1.93200 1.94650 Alpha virt. eigenvalues -- 1.95051 1.97118 1.97866 1.99219 2.00348 Alpha virt. eigenvalues -- 2.00696 2.02187 2.03316 2.03720 2.05904 Alpha virt. eigenvalues -- 2.06608 2.07174 2.09027 2.09799 2.10709 Alpha virt. eigenvalues -- 2.11169 2.11547 2.12365 2.13751 2.14493 Alpha virt. eigenvalues -- 2.15384 2.16179 2.16828 2.17888 2.19037 Alpha virt. eigenvalues -- 2.20377 2.21094 2.21956 2.23049 2.23965 Alpha virt. eigenvalues -- 2.25466 2.25901 2.27140 2.28163 2.29690 Alpha virt. eigenvalues -- 2.30756 2.33174 2.33387 2.34195 2.36433 Alpha virt. eigenvalues -- 2.37222 2.39148 2.39706 2.40883 2.42201 Alpha virt. eigenvalues -- 2.42825 2.44460 2.46277 2.47299 2.48140 Alpha virt. eigenvalues -- 2.49156 2.49592 2.50860 2.52758 2.54150 Alpha virt. eigenvalues -- 2.54754 2.57357 2.59656 2.60568 2.63584 Alpha virt. eigenvalues -- 2.65233 2.67764 2.68159 2.70626 2.71702 Alpha virt. eigenvalues -- 2.73646 2.75296 2.75869 2.77390 2.78786 Alpha virt. eigenvalues -- 2.80541 2.83446 2.85588 2.87405 2.89954 Alpha virt. eigenvalues -- 2.92051 2.93364 2.93705 2.95402 2.96989 Alpha virt. eigenvalues -- 3.01063 3.01931 3.02509 3.05285 3.09206 Alpha virt. eigenvalues -- 3.12821 3.13787 3.15656 3.18558 3.20811 Alpha virt. eigenvalues -- 3.22077 3.23236 3.24826 3.25882 3.27050 Alpha virt. eigenvalues -- 3.29519 3.31712 3.32367 3.34034 3.34910 Alpha virt. eigenvalues -- 3.36703 3.38885 3.39780 3.41640 3.42277 Alpha virt. eigenvalues -- 3.43707 3.44616 3.45337 3.48412 3.48503 Alpha virt. eigenvalues -- 3.49371 3.50202 3.51143 3.53607 3.54830 Alpha virt. eigenvalues -- 3.55923 3.56998 3.57949 3.60530 3.62022 Alpha virt. eigenvalues -- 3.62574 3.64074 3.66000 3.67249 3.68419 Alpha virt. eigenvalues -- 3.68899 3.71731 3.72028 3.73335 3.73692 Alpha virt. eigenvalues -- 3.75384 3.76269 3.76917 3.78054 3.78119 Alpha virt. eigenvalues -- 3.79935 3.82674 3.84230 3.85418 3.86958 Alpha virt. eigenvalues -- 3.87707 3.89413 3.90411 3.91137 3.92439 Alpha virt. eigenvalues -- 3.94740 3.95784 3.97496 3.99361 4.00426 Alpha virt. eigenvalues -- 4.01732 4.03298 4.03770 4.04856 4.05821 Alpha virt. eigenvalues -- 4.08024 4.08619 4.09101 4.10730 4.11366 Alpha virt. eigenvalues -- 4.13313 4.15605 4.16496 4.18096 4.19261 Alpha virt. eigenvalues -- 4.20654 4.22274 4.23473 4.24671 4.25673 Alpha virt. eigenvalues -- 4.29119 4.30577 4.32020 4.32969 4.35149 Alpha virt. eigenvalues -- 4.36014 4.36656 4.37472 4.39526 4.43989 Alpha virt. eigenvalues -- 4.44133 4.45833 4.46302 4.47970 4.49671 Alpha virt. eigenvalues -- 4.50923 4.52774 4.54269 4.55667 4.57913 Alpha virt. eigenvalues -- 4.58198 4.58675 4.61879 4.62695 4.62857 Alpha virt. eigenvalues -- 4.63530 4.65981 4.67288 4.67599 4.69912 Alpha virt. eigenvalues -- 4.72513 4.73309 4.76079 4.76668 4.78963 Alpha virt. eigenvalues -- 4.82931 4.83160 4.84697 4.88606 4.89782 Alpha virt. eigenvalues -- 4.90523 4.93251 4.93644 4.94595 4.96493 Alpha virt. eigenvalues -- 4.97977 5.01203 5.02166 5.03092 5.05112 Alpha virt. eigenvalues -- 5.06168 5.07929 5.10058 5.11757 5.12892 Alpha virt. eigenvalues -- 5.13679 5.15026 5.17530 5.18959 5.19898 Alpha virt. eigenvalues -- 5.21520 5.22246 5.22894 5.24439 5.26154 Alpha virt. eigenvalues -- 5.27973 5.29615 5.33317 5.33503 5.35466 Alpha virt. eigenvalues -- 5.37813 5.39670 5.43920 5.44394 5.45312 Alpha virt. eigenvalues -- 5.51528 5.53333 5.54695 5.56219 5.60513 Alpha virt. eigenvalues -- 5.62173 5.66143 5.67499 5.69346 5.69866 Alpha virt. eigenvalues -- 5.73011 5.78589 5.81797 5.88264 5.88518 Alpha virt. eigenvalues -- 5.89044 5.92175 5.94347 5.95011 5.96236 Alpha virt. eigenvalues -- 5.98991 6.00885 6.03331 6.09601 6.10428 Alpha virt. eigenvalues -- 6.18709 6.19930 6.24057 6.26438 6.28375 Alpha virt. eigenvalues -- 6.29531 6.30175 6.33359 6.40333 6.42161 Alpha virt. eigenvalues -- 6.43220 6.44815 6.47949 6.49762 6.55717 Alpha virt. eigenvalues -- 6.57173 6.59444 6.59950 6.62636 6.63760 Alpha virt. eigenvalues -- 6.65006 6.69312 6.70184 6.71641 6.76209 Alpha virt. eigenvalues -- 6.77100 6.79180 6.81826 6.89039 6.92143 Alpha virt. eigenvalues -- 6.92491 6.94254 6.95499 6.98378 7.01082 Alpha virt. eigenvalues -- 7.02680 7.09301 7.11401 7.16816 7.18642 Alpha virt. eigenvalues -- 7.20318 7.26348 7.28862 7.31341 7.36188 Alpha virt. eigenvalues -- 7.37794 7.46449 7.48329 7.58257 7.75300 Alpha virt. eigenvalues -- 7.82656 7.86496 7.97155 8.21302 8.31795 Alpha virt. eigenvalues -- 8.37786 13.44465 14.90087 15.03951 15.57127 Alpha virt. eigenvalues -- 17.32034 17.64733 17.65907 18.07964 19.06689 Beta occ. eigenvalues -- -19.35949 -19.32333 -19.32067 -19.30066 -10.35712 Beta occ. eigenvalues -- -10.35551 -10.30514 -10.28961 -10.28651 -1.27534 Beta occ. eigenvalues -- -1.24786 -1.03471 -0.96535 -0.88287 -0.84477 Beta occ. eigenvalues -- -0.80537 -0.71632 -0.68394 -0.65159 -0.60517 Beta occ. eigenvalues -- -0.58750 -0.57880 -0.55777 -0.55002 -0.52713 Beta occ. eigenvalues -- -0.50865 -0.49318 -0.48389 -0.47795 -0.47262 Beta occ. eigenvalues -- -0.44689 -0.43390 -0.42822 -0.40271 -0.36504 Beta occ. eigenvalues -- -0.34427 Beta virt. eigenvalues -- -0.02702 0.02516 0.03461 0.03723 0.04219 Beta virt. eigenvalues -- 0.05399 0.05663 0.05863 0.06353 0.06546 Beta virt. eigenvalues -- 0.07864 0.08369 0.09439 0.10567 0.10949 Beta virt. eigenvalues -- 0.11280 0.11718 0.11952 0.12405 0.12905 Beta virt. eigenvalues -- 0.13354 0.13523 0.13858 0.14254 0.14588 Beta virt. eigenvalues -- 0.15034 0.15726 0.15847 0.16285 0.17376 Beta virt. eigenvalues -- 0.17417 0.18202 0.19095 0.19529 0.19878 Beta virt. eigenvalues -- 0.20439 0.21414 0.21660 0.22300 0.22816 Beta virt. eigenvalues -- 0.23615 0.24283 0.24403 0.24641 0.25255 Beta virt. eigenvalues -- 0.25505 0.25925 0.26143 0.26568 0.26859 Beta virt. eigenvalues -- 0.27196 0.28424 0.28950 0.29216 0.30124 Beta virt. eigenvalues -- 0.30201 0.30961 0.31927 0.32621 0.33065 Beta virt. eigenvalues -- 0.33274 0.33401 0.34203 0.34424 0.34697 Beta virt. eigenvalues -- 0.35276 0.36106 0.36492 0.37034 0.37712 Beta virt. eigenvalues -- 0.37833 0.38346 0.38438 0.39816 0.40035 Beta virt. eigenvalues -- 0.40227 0.40380 0.41062 0.41255 0.41542 Beta virt. eigenvalues -- 0.42656 0.43210 0.43609 0.43945 0.44145 Beta virt. eigenvalues -- 0.44918 0.45267 0.45569 0.46311 0.46437 Beta virt. eigenvalues -- 0.46672 0.46922 0.47786 0.48105 0.48842 Beta virt. eigenvalues -- 0.49511 0.50266 0.51038 0.51415 0.52092 Beta virt. eigenvalues -- 0.52908 0.53487 0.54102 0.54407 0.55016 Beta virt. eigenvalues -- 0.55612 0.56268 0.57011 0.57729 0.58210 Beta virt. eigenvalues -- 0.59133 0.59509 0.60395 0.60567 0.61090 Beta virt. eigenvalues -- 0.61602 0.62456 0.63228 0.64207 0.64542 Beta virt. eigenvalues -- 0.65340 0.66063 0.66789 0.66966 0.68620 Beta virt. eigenvalues -- 0.69046 0.69716 0.70707 0.70820 0.72245 Beta virt. eigenvalues -- 0.72510 0.73676 0.74739 0.75358 0.75376 Beta virt. eigenvalues -- 0.76377 0.77153 0.77668 0.78854 0.79036 Beta virt. eigenvalues -- 0.79360 0.79997 0.80650 0.81621 0.82898 Beta virt. eigenvalues -- 0.83183 0.83320 0.84734 0.85277 0.85386 Beta virt. eigenvalues -- 0.85845 0.86477 0.87306 0.87716 0.88147 Beta virt. eigenvalues -- 0.88653 0.89549 0.89783 0.90418 0.91370 Beta virt. eigenvalues -- 0.91935 0.92443 0.92912 0.93926 0.94251 Beta virt. eigenvalues -- 0.94632 0.95159 0.95941 0.96556 0.97452 Beta virt. eigenvalues -- 0.97702 0.98262 0.98827 0.99538 0.99962 Beta virt. eigenvalues -- 1.00484 1.01444 1.01757 1.02853 1.03397 Beta virt. eigenvalues -- 1.04297 1.04656 1.04841 1.05751 1.07189 Beta virt. eigenvalues -- 1.07504 1.08499 1.09019 1.09803 1.10139 Beta virt. eigenvalues -- 1.10391 1.11536 1.12254 1.13192 1.13604 Beta virt. eigenvalues -- 1.14273 1.15623 1.15954 1.16726 1.17534 Beta virt. eigenvalues -- 1.17808 1.18414 1.18944 1.19900 1.20382 Beta virt. eigenvalues -- 1.21587 1.21980 1.22504 1.23386 1.24561 Beta virt. eigenvalues -- 1.24932 1.25925 1.27570 1.28364 1.30039 Beta virt. eigenvalues -- 1.30506 1.31641 1.32640 1.32943 1.33802 Beta virt. eigenvalues -- 1.34643 1.34747 1.36166 1.37718 1.38953 Beta virt. eigenvalues -- 1.38975 1.39779 1.40039 1.41185 1.41406 Beta virt. eigenvalues -- 1.41545 1.42300 1.42472 1.43268 1.44554 Beta virt. eigenvalues -- 1.46292 1.47605 1.48007 1.48747 1.49104 Beta virt. eigenvalues -- 1.50282 1.51982 1.52194 1.52616 1.53508 Beta virt. eigenvalues -- 1.53864 1.55049 1.55835 1.56226 1.57982 Beta virt. eigenvalues -- 1.58426 1.58653 1.59021 1.59719 1.59885 Beta virt. eigenvalues -- 1.60723 1.61835 1.62561 1.62647 1.64003 Beta virt. eigenvalues -- 1.64330 1.64634 1.66069 1.67041 1.67106 Beta virt. eigenvalues -- 1.68008 1.68470 1.69721 1.71220 1.71742 Beta virt. eigenvalues -- 1.72937 1.73559 1.73855 1.74748 1.75945 Beta virt. eigenvalues -- 1.76180 1.76502 1.78577 1.79189 1.79765 Beta virt. eigenvalues -- 1.80155 1.81914 1.82587 1.83396 1.84622 Beta virt. eigenvalues -- 1.85056 1.85780 1.86723 1.87807 1.88660 Beta virt. eigenvalues -- 1.90207 1.91034 1.92370 1.92962 1.93269 Beta virt. eigenvalues -- 1.94697 1.95124 1.97325 1.98130 1.99297 Beta virt. eigenvalues -- 2.00447 2.01124 2.02269 2.03525 2.03796 Beta virt. eigenvalues -- 2.06499 2.06932 2.07580 2.09128 2.09935 Beta virt. eigenvalues -- 2.10889 2.11363 2.12075 2.13195 2.14211 Beta virt. eigenvalues -- 2.15018 2.15798 2.16302 2.17025 2.18300 Beta virt. eigenvalues -- 2.19213 2.20568 2.21377 2.22335 2.23559 Beta virt. eigenvalues -- 2.24183 2.25678 2.26303 2.27524 2.28630 Beta virt. eigenvalues -- 2.29989 2.30991 2.33418 2.33545 2.34391 Beta virt. eigenvalues -- 2.36636 2.37317 2.39223 2.39985 2.40999 Beta virt. eigenvalues -- 2.42486 2.43370 2.44800 2.46443 2.47414 Beta virt. eigenvalues -- 2.48217 2.49420 2.49887 2.51024 2.52988 Beta virt. eigenvalues -- 2.54290 2.54963 2.57616 2.59733 2.60912 Beta virt. eigenvalues -- 2.63939 2.65412 2.67865 2.68379 2.71007 Beta virt. eigenvalues -- 2.71895 2.73803 2.75426 2.76011 2.77671 Beta virt. eigenvalues -- 2.78975 2.80767 2.83654 2.85775 2.87567 Beta virt. eigenvalues -- 2.90414 2.92337 2.93733 2.93877 2.95548 Beta virt. eigenvalues -- 2.97155 3.01268 3.01965 3.02868 3.05800 Beta virt. eigenvalues -- 3.09486 3.12935 3.13989 3.15745 3.18626 Beta virt. eigenvalues -- 3.20874 3.22331 3.23392 3.25182 3.26201 Beta virt. eigenvalues -- 3.27964 3.29558 3.31815 3.32439 3.34187 Beta virt. eigenvalues -- 3.35414 3.36890 3.38973 3.39844 3.41787 Beta virt. eigenvalues -- 3.42796 3.43760 3.44668 3.45376 3.48460 Beta virt. eigenvalues -- 3.48616 3.49451 3.50253 3.51287 3.53724 Beta virt. eigenvalues -- 3.54884 3.55988 3.57042 3.57990 3.60562 Beta virt. eigenvalues -- 3.62036 3.62611 3.64144 3.66031 3.67306 Beta virt. eigenvalues -- 3.68440 3.69006 3.71849 3.72090 3.73379 Beta virt. eigenvalues -- 3.73730 3.75451 3.76356 3.76934 3.78082 Beta virt. eigenvalues -- 3.78161 3.79964 3.82732 3.84257 3.85472 Beta virt. eigenvalues -- 3.86985 3.87768 3.89447 3.90490 3.91195 Beta virt. eigenvalues -- 3.92509 3.94810 3.95967 3.97531 3.99458 Beta virt. eigenvalues -- 4.00503 4.01809 4.03325 4.03861 4.04935 Beta virt. eigenvalues -- 4.05865 4.08112 4.08672 4.09159 4.10843 Beta virt. eigenvalues -- 4.11424 4.13360 4.15642 4.16518 4.18174 Beta virt. eigenvalues -- 4.19335 4.20824 4.22381 4.23523 4.24769 Beta virt. eigenvalues -- 4.25909 4.29815 4.30641 4.32191 4.33181 Beta virt. eigenvalues -- 4.35279 4.36424 4.37183 4.38085 4.39756 Beta virt. eigenvalues -- 4.44069 4.45058 4.45941 4.46512 4.48069 Beta virt. eigenvalues -- 4.50054 4.51089 4.52953 4.54575 4.55802 Beta virt. eigenvalues -- 4.58016 4.58474 4.59310 4.62027 4.62893 Beta virt. eigenvalues -- 4.63122 4.63788 4.66028 4.67541 4.67958 Beta virt. eigenvalues -- 4.70153 4.72769 4.73541 4.76185 4.77276 Beta virt. eigenvalues -- 4.79044 4.83124 4.83597 4.84769 4.88825 Beta virt. eigenvalues -- 4.90025 4.90574 4.93475 4.93793 4.94656 Beta virt. eigenvalues -- 4.96640 4.98034 5.01340 5.02194 5.03165 Beta virt. eigenvalues -- 5.05217 5.06258 5.07970 5.10157 5.11849 Beta virt. eigenvalues -- 5.12959 5.13733 5.15067 5.17555 5.19019 Beta virt. eigenvalues -- 5.19915 5.21581 5.22282 5.23043 5.24517 Beta virt. eigenvalues -- 5.26169 5.28007 5.29656 5.33353 5.33544 Beta virt. eigenvalues -- 5.35499 5.37843 5.39706 5.43989 5.44432 Beta virt. eigenvalues -- 5.45337 5.51565 5.53389 5.54740 5.56268 Beta virt. eigenvalues -- 5.60582 5.62234 5.66384 5.67542 5.69374 Beta virt. eigenvalues -- 5.69939 5.73719 5.78721 5.81882 5.88388 Beta virt. eigenvalues -- 5.88692 5.89646 5.92365 5.94987 5.95869 Beta virt. eigenvalues -- 5.96718 5.99283 6.01763 6.03649 6.09785 Beta virt. eigenvalues -- 6.11115 6.18888 6.23223 6.26627 6.28354 Beta virt. eigenvalues -- 6.28700 6.30011 6.32047 6.33797 6.40815 Beta virt. eigenvalues -- 6.42586 6.44805 6.45150 6.48749 6.51556 Beta virt. eigenvalues -- 6.55862 6.57681 6.59736 6.61516 6.63372 Beta virt. eigenvalues -- 6.65070 6.65651 6.69475 6.71731 6.72096 Beta virt. eigenvalues -- 6.76971 6.80490 6.82264 6.85429 6.89068 Beta virt. eigenvalues -- 6.92495 6.93369 6.94990 6.99106 7.00057 Beta virt. eigenvalues -- 7.02254 7.03068 7.09409 7.11589 7.19120 Beta virt. eigenvalues -- 7.20605 7.21614 7.27442 7.31106 7.31973 Beta virt. eigenvalues -- 7.36240 7.39175 7.46499 7.51323 7.58315 Beta virt. eigenvalues -- 7.75401 7.83504 7.86586 7.98381 8.21304 Beta virt. eigenvalues -- 8.32818 8.37791 13.47368 14.91292 15.04172 Beta virt. eigenvalues -- 15.57130 17.32029 17.64729 17.65917 18.07980 Beta virt. eigenvalues -- 19.06692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.364948 0.415908 0.015211 -0.002968 0.015624 -0.006560 2 C 0.415908 6.305005 0.377441 0.445011 -0.309748 -0.101497 3 H 0.015211 0.377441 0.424255 -0.025500 -0.022665 -0.004905 4 H -0.002968 0.445011 -0.025500 0.374207 -0.057853 -0.014304 5 C 0.015624 -0.309748 -0.022665 -0.057853 5.638011 0.379571 6 H -0.006560 -0.101497 -0.004905 -0.014304 0.379571 0.610892 7 C -0.009344 0.051039 -0.022779 0.008538 -0.205502 -0.024690 8 H -0.001802 -0.060614 -0.026506 -0.002657 -0.042082 0.055582 9 H -0.018812 0.014755 -0.012378 0.008729 0.001559 -0.087788 10 C 0.003956 0.001490 0.011747 0.000718 -0.067335 -0.016544 11 H -0.000254 0.011055 0.001742 0.000983 0.036028 -0.021757 12 C 0.000678 -0.003643 0.000910 -0.000904 -0.034043 0.019885 13 H 0.000927 0.003708 0.000543 -0.000129 -0.001276 0.012706 14 H 0.000268 -0.001342 -0.000390 -0.000158 0.000843 -0.021927 15 H -0.000198 -0.002728 -0.000308 -0.000106 -0.016772 0.008138 16 O -0.004407 0.062446 0.024752 -0.001610 -0.115032 -0.019679 17 O -0.001746 -0.016589 0.001170 -0.014077 -0.018139 -0.031079 18 H -0.002026 0.008200 0.001802 0.004106 -0.026086 0.013353 19 O 0.000147 -0.002225 -0.000574 -0.000076 0.008261 -0.000631 20 O 0.000014 -0.000621 -0.000117 -0.000026 0.006873 0.000751 7 8 9 10 11 12 1 H -0.009344 -0.001802 -0.018812 0.003956 -0.000254 0.000678 2 C 0.051039 -0.060614 0.014755 0.001490 0.011055 -0.003643 3 H -0.022779 -0.026506 -0.012378 0.011747 0.001742 0.000910 4 H 0.008538 -0.002657 0.008729 0.000718 0.000983 -0.000904 5 C -0.205502 -0.042082 0.001559 -0.067335 0.036028 -0.034043 6 H -0.024690 0.055582 -0.087788 -0.016544 -0.021757 0.019885 7 C 5.990650 0.538544 0.235822 -0.113043 -0.128867 0.114965 8 H 0.538544 0.718109 -0.208294 -0.157279 -0.096650 0.050801 9 H 0.235822 -0.208294 0.886251 -0.057281 0.072701 -0.117483 10 C -0.113043 -0.157279 -0.057281 6.173148 0.290021 -0.224184 11 H -0.128867 -0.096650 0.072701 0.290021 0.808820 -0.190828 12 C 0.114965 0.050801 -0.117483 -0.224184 -0.190828 6.148666 13 H 0.002345 0.005761 -0.043934 -0.033451 -0.004592 0.382752 14 H -0.007372 -0.001338 0.019922 0.078264 0.035548 0.267914 15 H 0.022902 0.011061 -0.018218 -0.125250 -0.100940 0.545931 16 O 0.059011 -0.011337 0.001978 -0.032904 -0.020218 -0.000309 17 O -0.005547 -0.006362 0.003403 -0.015949 0.002646 0.000066 18 H -0.001626 -0.000473 0.000775 0.003346 0.000155 0.000150 19 O -0.046784 -0.010277 -0.001397 -0.069050 -0.033317 0.070728 20 O -0.052424 -0.004906 -0.000077 -0.129254 0.098243 0.020582 13 14 15 16 17 18 1 H 0.000927 0.000268 -0.000198 -0.004407 -0.001746 -0.002026 2 C 0.003708 -0.001342 -0.002728 0.062446 -0.016589 0.008200 3 H 0.000543 -0.000390 -0.000308 0.024752 0.001170 0.001802 4 H -0.000129 -0.000158 -0.000106 -0.001610 -0.014077 0.004106 5 C -0.001276 0.000843 -0.016772 -0.115032 -0.018139 -0.026086 6 H 0.012706 -0.021927 0.008138 -0.019679 -0.031079 0.013353 7 C 0.002345 -0.007372 0.022902 0.059011 -0.005547 -0.001626 8 H 0.005761 -0.001338 0.011061 -0.011337 -0.006362 -0.000473 9 H -0.043934 0.019922 -0.018218 0.001978 0.003403 0.000775 10 C -0.033451 0.078264 -0.125250 -0.032904 -0.015949 0.003346 11 H -0.004592 0.035548 -0.100940 -0.020218 0.002646 0.000155 12 C 0.382752 0.267914 0.545931 -0.000309 0.000066 0.000150 13 H 0.412202 -0.033967 -0.007005 -0.004084 -0.000493 -0.000011 14 H -0.033967 0.421262 -0.063548 0.012514 0.003775 -0.000482 15 H -0.007005 -0.063548 0.531296 -0.000559 0.000649 0.000045 16 O -0.004084 0.012514 -0.000559 8.707322 -0.238561 0.049324 17 O -0.000493 0.003775 0.000649 -0.238561 8.494916 0.161175 18 H -0.000011 -0.000482 0.000045 0.049324 0.161175 0.618478 19 O 0.025972 -0.012114 0.024152 0.007541 0.000397 0.000001 20 O 0.004907 0.000656 -0.018443 0.002771 -0.000004 -0.000003 19 20 1 H 0.000147 0.000014 2 C -0.002225 -0.000621 3 H -0.000574 -0.000117 4 H -0.000076 -0.000026 5 C 0.008261 0.006873 6 H -0.000631 0.000751 7 C -0.046784 -0.052424 8 H -0.010277 -0.004906 9 H -0.001397 -0.000077 10 C -0.069050 -0.129254 11 H -0.033317 0.098243 12 C 0.070728 0.020582 13 H 0.025972 0.004907 14 H -0.012114 0.000656 15 H 0.024152 -0.018443 16 O 0.007541 0.002771 17 O 0.000397 -0.000004 18 H 0.000001 -0.000003 19 O 8.567184 -0.294126 20 O -0.294126 8.769848 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000450 0.000225 -0.000055 0.000107 0.000167 -0.000808 2 C 0.000225 0.000782 0.000189 0.000149 -0.001876 0.002095 3 H -0.000055 0.000189 0.000277 -0.000358 -0.000752 -0.000336 4 H 0.000107 0.000149 -0.000358 0.000731 -0.000053 0.000314 5 C 0.000167 -0.001876 -0.000752 -0.000053 0.004043 0.000413 6 H -0.000808 0.002095 -0.000336 0.000314 0.000413 -0.002915 7 C 0.000533 0.000807 0.000263 -0.000418 -0.012128 -0.002200 8 H -0.000272 -0.002819 0.000880 -0.000536 0.001005 -0.001932 9 H 0.000735 -0.000546 0.000036 0.000116 0.009431 0.005878 10 C 0.000121 0.002063 -0.000131 -0.000032 -0.003176 0.004100 11 H 0.000136 -0.000175 -0.000056 -0.000054 0.000826 0.001693 12 C -0.000340 0.000073 -0.000290 0.000216 0.000419 -0.004761 13 H -0.000054 0.000367 -0.000033 0.000036 0.000417 -0.000350 14 H 0.000023 -0.000535 0.000014 -0.000037 -0.000844 0.001010 15 H -0.000039 0.000205 -0.000002 0.000025 0.000846 -0.000850 16 O -0.000046 0.000017 0.000176 -0.000012 -0.000156 -0.001239 17 O 0.000044 -0.000459 0.000107 -0.000155 -0.000065 0.000514 18 H 0.000011 -0.000078 -0.000005 -0.000037 -0.000081 -0.000118 19 O -0.000024 -0.000302 0.000098 -0.000005 0.000200 -0.000097 20 O 0.000013 -0.000039 -0.000009 -0.000011 0.000409 0.000129 7 8 9 10 11 12 1 H 0.000533 -0.000272 0.000735 0.000121 0.000136 -0.000340 2 C 0.000807 -0.002819 -0.000546 0.002063 -0.000175 0.000073 3 H 0.000263 0.000880 0.000036 -0.000131 -0.000056 -0.000290 4 H -0.000418 -0.000536 0.000116 -0.000032 -0.000054 0.000216 5 C -0.012128 0.001005 0.009431 -0.003176 0.000826 0.000419 6 H -0.002200 -0.001932 0.005878 0.004100 0.001693 -0.004761 7 C 0.045000 0.014727 -0.011312 -0.027119 -0.016499 -0.001776 8 H 0.014727 0.022635 -0.009285 -0.024977 -0.003507 -0.001782 9 H -0.011312 -0.009285 -0.004957 -0.003260 -0.001328 0.011526 10 C -0.027119 -0.024977 -0.003260 0.012884 0.006114 0.020455 11 H -0.016499 -0.003507 -0.001328 0.006114 0.021135 0.003341 12 C -0.001776 -0.001782 0.011526 0.020455 0.003341 -0.003138 13 H 0.001356 -0.001111 0.002699 0.002018 0.002609 -0.009705 14 H 0.003234 0.001029 -0.002261 -0.011679 -0.005739 0.013900 15 H -0.003908 -0.000463 0.001860 0.015155 0.004471 -0.008753 16 O 0.000886 0.001483 -0.000815 -0.001449 -0.001027 0.000639 17 O 0.000205 0.000178 -0.000268 -0.000137 -0.000237 0.000186 18 H 0.000115 0.000052 0.000006 0.000029 0.000008 -0.000057 19 O 0.027318 0.005514 0.002411 -0.013034 -0.013469 -0.016354 20 O -0.011666 -0.000077 -0.000636 0.006337 0.005036 0.002650 13 14 15 16 17 18 1 H -0.000054 0.000023 -0.000039 -0.000046 0.000044 0.000011 2 C 0.000367 -0.000535 0.000205 0.000017 -0.000459 -0.000078 3 H -0.000033 0.000014 -0.000002 0.000176 0.000107 -0.000005 4 H 0.000036 -0.000037 0.000025 -0.000012 -0.000155 -0.000037 5 C 0.000417 -0.000844 0.000846 -0.000156 -0.000065 -0.000081 6 H -0.000350 0.001010 -0.000850 -0.001239 0.000514 -0.000118 7 C 0.001356 0.003234 -0.003908 0.000886 0.000205 0.000115 8 H -0.001111 0.001029 -0.000463 0.001483 0.000178 0.000052 9 H 0.002699 -0.002261 0.001860 -0.000815 -0.000268 0.000006 10 C 0.002018 -0.011679 0.015155 -0.001449 -0.000137 0.000029 11 H 0.002609 -0.005739 0.004471 -0.001027 -0.000237 0.000008 12 C -0.009705 0.013900 -0.008753 0.000639 0.000186 -0.000057 13 H 0.004808 0.000325 -0.002979 -0.000153 0.000028 -0.000007 14 H 0.000325 -0.008816 0.008793 0.000128 -0.000076 0.000035 15 H -0.002979 0.008793 -0.014018 0.000254 0.000032 -0.000013 16 O -0.000153 0.000128 0.000254 0.000526 0.000495 0.000097 17 O 0.000028 -0.000076 0.000032 0.000495 -0.000379 0.000082 18 H -0.000007 0.000035 -0.000013 0.000097 0.000082 -0.000042 19 O 0.006178 0.000706 -0.008863 0.000132 -0.000016 0.000002 20 O -0.005461 0.001161 0.005296 -0.000063 -0.000006 -0.000001 19 20 1 H -0.000024 0.000013 2 C -0.000302 -0.000039 3 H 0.000098 -0.000009 4 H -0.000005 -0.000011 5 C 0.000200 0.000409 6 H -0.000097 0.000129 7 C 0.027318 -0.011666 8 H 0.005514 -0.000077 9 H 0.002411 -0.000636 10 C -0.013034 0.006337 11 H -0.013469 0.005036 12 C -0.016354 0.002650 13 H 0.006178 -0.005461 14 H 0.000706 0.001161 15 H -0.008863 0.005296 16 O 0.000132 -0.000063 17 O -0.000016 -0.000006 18 H 0.000002 -0.000001 19 O 0.463664 -0.165057 20 O -0.165057 0.872681 Mulliken charges and spin densities: 1 2 1 H 0.230434 0.000028 2 C -1.197055 0.000144 3 H 0.256550 0.000015 4 H 0.278076 -0.000011 5 C 0.829763 -0.000956 6 H 0.250482 0.000540 7 C -0.405836 0.007416 8 H 0.250719 0.000744 9 H 0.319767 0.000030 10 C 0.478834 -0.015720 11 H 0.239482 0.003279 12 C -1.052635 0.006448 13 H 0.277119 0.000988 14 H 0.301672 0.000372 15 H 0.209899 -0.002951 16 O -0.478960 -0.000125 17 O -0.319649 0.000074 18 H 0.169795 -0.000002 19 O -0.233811 0.289001 20 O -0.404644 0.710686 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.431996 0.000176 5 C 1.080245 -0.000416 7 C 0.164650 0.008190 10 C 0.718315 -0.012441 12 C -0.263945 0.004857 16 O -0.478960 -0.000125 17 O -0.149855 0.000072 19 O -0.233811 0.289001 20 O -0.404644 0.710686 APT charges: 1 1 H 0.007986 2 C -0.022788 3 H -0.004516 4 H -0.002857 5 C 0.469996 6 H -0.041956 7 C 0.006866 8 H -0.007313 9 H -0.001308 10 C 0.446832 11 H -0.018921 12 C -0.033891 13 H 0.000435 14 H 0.022728 15 H 0.020248 16 O -0.333029 17 O -0.306203 18 H 0.247567 19 O -0.328823 20 O -0.121053 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.022174 5 C 0.428040 7 C -0.001756 10 C 0.427911 12 C 0.009520 16 O -0.333029 17 O -0.058635 19 O -0.328823 20 O -0.121053 Electronic spatial extent (au): = 1623.3354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6699 Y= 1.1112 Z= 0.8586 Tot= 3.9294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.1621 YY= -55.7795 ZZ= -52.7793 XY= 3.2068 XZ= -5.3436 YZ= 0.4566 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9218 YY= 0.4608 ZZ= 3.4610 XY= 3.2068 XZ= -5.3436 YZ= 0.4566 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 69.7927 YYY= -1.8283 ZZZ= -7.7668 XYY= -3.2927 XXY= -7.4558 XXZ= -6.0897 XZZ= 2.4584 YZZ= -1.6549 YYZ= -1.5363 XYZ= 4.0432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1441.8727 YYYY= -369.4478 ZZZZ= -197.6693 XXXY= -35.7203 XXXZ= -83.9746 YYYX= -11.4539 YYYZ= 4.4735 ZZZX= -3.0392 ZZZY= 6.0003 XXYY= -303.1141 XXZZ= -255.8205 YYZZ= -88.5476 XXYZ= 15.5833 YYXZ= -4.4707 ZZXY= -11.2289 N-N= 4.912577690531D+02 E-N=-2.149373152643D+03 KE= 4.950157638011D+02 Exact polarizability: 101.135 1.380 78.942 2.404 0.230 71.878 Approx polarizability: 95.026 -0.595 85.585 3.182 1.230 81.459 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01692 0.00604 0.00564 2 C(13) -0.00007 -0.08024 -0.02863 -0.02676 3 H(1) 0.00000 0.00445 0.00159 0.00149 4 H(1) -0.00001 -0.02499 -0.00892 -0.00833 5 C(13) -0.00063 -0.70739 -0.25241 -0.23596 6 H(1) 0.00005 0.24322 0.08679 0.08113 7 C(13) 0.00026 0.29271 0.10445 0.09764 8 H(1) -0.00005 -0.23295 -0.08312 -0.07770 9 H(1) -0.00015 -0.67294 -0.24012 -0.22447 10 C(13) -0.01022 -11.48888 -4.09952 -3.83228 11 H(1) 0.00308 13.78805 4.91992 4.59920 12 C(13) 0.00508 5.70754 2.03659 1.90383 13 H(1) -0.00020 -0.88966 -0.31745 -0.29676 14 H(1) -0.00013 -0.59228 -0.21134 -0.19756 15 H(1) -0.00033 -1.46891 -0.52414 -0.48998 16 O(17) 0.00058 -0.35342 -0.12611 -0.11789 17 O(17) -0.00001 0.00839 0.00300 0.00280 18 H(1) 0.00000 -0.00120 -0.00043 -0.00040 19 O(17) 0.03983 -24.14259 -8.61468 -8.05310 20 O(17) 0.03966 -24.04364 -8.57937 -8.02010 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001121 -0.000501 -0.000620 2 Atom 0.001505 -0.000755 -0.000751 3 Atom 0.001395 -0.000589 -0.000806 4 Atom 0.001013 -0.000518 -0.000495 5 Atom 0.002492 -0.001293 -0.001199 6 Atom 0.002339 -0.001437 -0.000901 7 Atom 0.009025 -0.005045 -0.003980 8 Atom 0.007156 -0.002902 -0.004255 9 Atom 0.004667 -0.002138 -0.002530 10 Atom 0.013826 -0.004644 -0.009182 11 Atom 0.012642 -0.002398 -0.010244 12 Atom -0.007578 0.003806 0.003772 13 Atom -0.001916 -0.004252 0.006168 14 Atom 0.002125 -0.000614 -0.001512 15 Atom -0.002920 0.001748 0.001172 16 Atom 0.002662 -0.001322 -0.001340 17 Atom 0.001462 -0.000865 -0.000598 18 Atom 0.001000 -0.000477 -0.000523 19 Atom -0.627783 -0.800719 1.428502 20 Atom -1.216342 -1.431516 2.647858 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000757 0.000550 0.000203 2 Atom 0.000433 0.000317 0.000071 3 Atom 0.000713 -0.000102 -0.000018 4 Atom 0.000214 0.000228 0.000031 5 Atom 0.000424 0.000767 0.000011 6 Atom -0.000237 0.001421 -0.000087 7 Atom 0.003210 0.003660 0.001609 8 Atom 0.004702 -0.002234 -0.000978 9 Atom 0.004966 0.004066 0.002155 10 Atom -0.007013 0.006400 -0.003981 11 Atom -0.010935 -0.003347 0.002079 12 Atom 0.000386 0.002168 -0.019595 13 Atom -0.001228 0.005397 -0.001645 14 Atom -0.003666 0.002773 -0.002545 15 Atom -0.004600 0.006737 -0.009734 16 Atom -0.000816 -0.000317 0.000000 17 Atom -0.000465 0.000272 -0.000056 18 Atom -0.000314 -0.000108 0.000019 19 Atom 0.034800 -0.617594 -0.276741 20 Atom 0.123201 -1.123701 -0.532451 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.429 -0.153 -0.143 -0.4315 0.8109 0.3952 1 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 -0.0697 -0.4667 0.8817 Bcc 0.0016 0.841 0.300 0.280 0.8994 0.3529 0.2579 Baa -0.0008 -0.112 -0.040 -0.038 -0.1417 0.9554 -0.2591 2 C(13) Bbb -0.0008 -0.106 -0.038 -0.035 -0.1758 0.2333 0.9564 Bcc 0.0016 0.219 0.078 0.073 0.9742 0.1810 0.1350 Baa -0.0008 -0.442 -0.158 -0.148 -0.2709 0.7610 -0.5894 3 H(1) Bbb -0.0008 -0.427 -0.152 -0.142 -0.1484 0.5720 0.8067 Bcc 0.0016 0.869 0.310 0.290 0.9511 0.3060 -0.0420 Baa -0.0005 -0.292 -0.104 -0.097 -0.1356 0.9908 -0.0034 4 H(1) Bbb -0.0005 -0.282 -0.101 -0.094 -0.1439 -0.0163 0.9895 Bcc 0.0011 0.574 0.205 0.192 0.9803 0.1347 0.1448 Baa -0.0014 -0.190 -0.068 -0.063 -0.2126 0.6658 0.7152 5 C(13) Bbb -0.0013 -0.171 -0.061 -0.057 0.0535 0.7388 -0.6718 Bcc 0.0027 0.361 0.129 0.120 0.9757 0.1045 0.1927 Baa -0.0015 -0.775 -0.277 -0.258 0.1040 0.9881 -0.1130 6 H(1) Bbb -0.0014 -0.766 -0.273 -0.256 -0.3409 0.1422 0.9293 Bcc 0.0029 1.541 0.550 0.514 0.9343 -0.0581 0.3517 Baa -0.0062 -0.836 -0.298 -0.279 -0.0546 0.8524 -0.5201 7 C(13) Bbb -0.0045 -0.608 -0.217 -0.203 -0.3324 0.4757 0.8144 Bcc 0.0108 1.445 0.516 0.482 0.9415 0.2174 0.2574 Baa -0.0048 -2.570 -0.917 -0.857 -0.2128 0.8050 0.5539 8 H(1) Bbb -0.0046 -2.469 -0.881 -0.824 0.3417 -0.4697 0.8140 Bcc 0.0094 5.040 1.798 1.681 0.9154 0.3625 -0.1751 Baa -0.0048 -2.537 -0.905 -0.846 -0.4588 0.8883 -0.0217 9 H(1) Bbb -0.0043 -2.321 -0.828 -0.774 -0.3361 -0.1509 0.9297 Bcc 0.0091 4.858 1.733 1.620 0.8225 0.4338 0.3678 Baa -0.0117 -1.576 -0.562 -0.526 -0.1207 0.3922 0.9119 10 C(13) Bbb -0.0064 -0.862 -0.307 -0.287 0.3984 0.8606 -0.3174 Bcc 0.0182 2.437 0.870 0.813 0.9093 -0.3250 0.2601 Baa -0.0108 -5.764 -2.057 -1.923 0.0686 -0.1545 0.9856 11 H(1) Bbb -0.0081 -4.332 -1.546 -1.445 0.4765 0.8730 0.1037 Bcc 0.0189 10.096 3.603 3.368 0.8765 -0.4625 -0.1336 Baa -0.0162 -2.172 -0.775 -0.725 -0.2063 0.6869 0.6968 12 C(13) Bbb -0.0072 -0.973 -0.347 -0.324 0.9776 0.1743 0.1176 Bcc 0.0234 3.145 1.122 1.049 0.0407 -0.7055 0.7075 Baa -0.0049 -2.639 -0.942 -0.880 0.7022 0.6696 -0.2419 13 H(1) Bbb -0.0042 -2.255 -0.805 -0.752 -0.5550 0.7276 0.4032 Bcc 0.0092 4.894 1.746 1.633 0.4460 -0.1489 0.8825 Baa -0.0037 -1.963 -0.700 -0.655 0.1304 0.7211 0.6804 14 H(1) Bbb -0.0027 -1.467 -0.523 -0.489 0.6709 0.4411 -0.5961 Bcc 0.0064 3.429 1.224 1.144 0.7300 -0.5342 0.4263 Baa -0.0091 -4.877 -1.740 -1.627 -0.4600 0.4758 0.7496 15 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 0.7861 0.6108 0.0947 Bcc 0.0148 7.909 2.822 2.638 0.4128 -0.6329 0.6550 Baa -0.0015 0.109 0.039 0.036 0.2054 0.8992 0.3862 16 O(17) Bbb -0.0013 0.097 0.035 0.032 -0.0073 -0.3932 0.9194 Bcc 0.0028 -0.206 -0.073 -0.069 0.9786 -0.1917 -0.0742 Baa -0.0010 0.069 0.025 0.023 0.1875 0.9822 0.0116 17 O(17) Bbb -0.0006 0.046 0.016 0.015 -0.1260 0.0123 0.9920 Bcc 0.0016 -0.115 -0.041 -0.038 0.9741 -0.1875 0.1261 Baa -0.0005 -0.289 -0.103 -0.096 0.2093 0.9523 0.2220 18 H(1) Bbb -0.0005 -0.283 -0.101 -0.094 0.0215 -0.2315 0.9726 Bcc 0.0011 0.572 0.204 0.191 0.9776 -0.1988 -0.0689 Baa -0.8589 62.152 22.177 20.732 0.5116 0.8256 0.2380 19 O(17) Bbb -0.7721 55.870 19.936 18.636 0.8177 -0.5529 0.1600 Bcc 1.6311 -118.023 -42.113 -39.368 -0.2637 -0.1128 0.9580 Baa -1.5311 110.788 39.532 36.955 0.8115 0.5110 0.2833 20 O(17) Bbb -1.4868 107.586 38.389 35.887 -0.5243 0.8509 -0.0329 Bcc 3.0179 -218.374 -77.921 -72.842 -0.2579 -0.1218 0.9585 --------------------------------------------------------------------------------- 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 --- -5.7091 -3.9748 -0.0012 -0.0011 -0.0010 4.0801 Low frequencies --- 46.2647 74.9873 98.2464 Diagonal vibrational polarizability: 14.3447208 38.2993897 56.9661949 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 -- 46.2173 74.9869 98.2459 Red. masses -- 3.8363 5.5809 6.5942 Frc consts -- 0.0048 0.0185 0.0375 IR Inten -- 2.6914 0.2450 2.5417 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.12 0.18 -0.16 -0.12 0.25 0.15 -0.11 0.31 2 6 0.01 -0.04 0.10 -0.05 -0.03 0.20 0.07 0.03 0.15 3 1 -0.02 0.05 0.14 0.06 0.07 0.25 0.09 0.22 0.25 4 1 0.02 -0.06 0.03 -0.06 -0.02 0.27 0.05 -0.09 0.04 5 6 0.01 -0.05 0.02 -0.02 -0.07 -0.03 0.01 0.09 -0.04 6 1 0.03 -0.14 -0.02 -0.14 -0.13 -0.06 -0.05 -0.04 -0.10 7 6 0.01 -0.03 0.07 0.01 -0.08 -0.18 0.02 0.13 -0.01 8 1 -0.01 -0.05 0.06 0.09 -0.19 -0.24 0.01 0.17 0.01 9 1 0.05 -0.01 0.07 -0.01 0.01 -0.29 0.01 0.10 0.02 10 6 -0.01 -0.01 0.12 -0.03 -0.04 -0.11 0.08 0.07 -0.04 11 1 0.07 -0.14 0.23 -0.07 -0.11 -0.06 0.17 0.06 -0.02 12 6 -0.14 0.19 0.23 -0.07 0.08 -0.04 0.12 0.07 -0.03 13 1 -0.23 0.32 0.12 0.03 0.15 -0.09 0.11 0.07 -0.03 14 1 -0.16 0.20 0.43 -0.14 0.00 -0.02 0.13 0.08 -0.04 15 1 -0.14 0.18 0.23 -0.14 0.16 0.03 0.14 0.04 -0.02 16 8 0.00 0.04 -0.08 0.15 0.01 -0.07 0.00 0.19 -0.15 17 8 0.03 0.02 -0.19 0.14 0.04 0.01 -0.35 -0.22 0.06 18 1 0.00 0.10 -0.20 0.21 0.13 0.10 -0.08 -0.33 0.29 19 8 0.03 -0.04 -0.11 0.01 0.03 -0.17 0.02 -0.06 -0.10 20 8 0.06 -0.08 -0.11 -0.17 0.03 0.34 0.06 -0.21 0.12 4 5 6 A A A Frequencies -- 122.7891 165.1286 224.1806 Red. masses -- 4.0340 3.0413 1.0796 Frc consts -- 0.0358 0.0489 0.0320 IR Inten -- 1.8217 3.3717 34.4923 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.10 -0.21 0.01 0.01 0.03 -0.26 0.26 -0.34 2 6 0.07 -0.02 -0.10 -0.07 0.14 -0.11 0.00 0.00 -0.01 3 1 0.05 -0.17 -0.17 -0.32 0.26 -0.05 0.30 -0.33 -0.17 4 1 0.06 -0.03 -0.08 0.03 0.22 -0.37 -0.05 0.10 0.45 5 6 0.03 0.03 0.09 0.07 0.00 -0.05 0.00 0.00 0.00 6 1 0.10 0.09 0.12 0.20 -0.05 -0.07 0.01 -0.02 -0.01 7 6 0.02 0.07 0.18 0.00 -0.08 0.11 0.00 0.00 0.02 8 1 0.02 0.24 0.27 -0.10 0.02 0.16 -0.02 0.02 0.03 9 1 -0.01 -0.07 0.31 0.02 -0.16 0.19 0.00 -0.02 0.04 10 6 0.05 0.04 -0.04 0.00 -0.08 0.05 0.00 -0.01 0.01 11 1 0.23 0.08 -0.06 0.03 -0.07 0.04 0.01 -0.01 0.01 12 6 -0.11 -0.04 -0.11 -0.15 -0.09 0.02 -0.01 -0.01 0.01 13 1 -0.34 -0.08 -0.09 -0.36 -0.09 0.01 -0.06 -0.01 0.00 14 1 -0.06 0.05 0.02 -0.10 0.00 0.17 0.00 0.02 0.04 15 1 -0.03 -0.13 -0.31 -0.08 -0.17 -0.13 0.00 -0.03 -0.02 16 8 -0.12 -0.04 0.13 0.13 0.07 -0.10 0.02 0.02 -0.03 17 8 0.00 0.05 -0.06 -0.02 -0.09 0.08 -0.03 -0.03 -0.02 18 1 -0.15 0.04 -0.22 0.14 -0.13 0.22 0.19 0.37 0.33 19 8 0.07 0.01 -0.23 0.06 0.01 -0.04 0.01 0.00 0.01 20 8 0.00 -0.08 0.18 -0.02 0.10 0.02 0.00 0.01 0.00 7 8 9 A A A Frequencies -- 248.1601 263.7522 266.4561 Red. masses -- 1.5858 1.2880 1.5683 Frc consts -- 0.0575 0.0528 0.0656 IR Inten -- 1.6692 58.9300 24.7780 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.06 -0.01 -0.23 0.17 -0.13 0.03 -0.08 0.16 2 6 -0.08 0.06 -0.01 -0.03 0.05 0.04 -0.05 0.04 0.02 3 1 -0.15 0.06 -0.01 0.15 -0.12 -0.04 -0.20 0.19 0.09 4 1 -0.03 0.14 -0.04 -0.06 0.11 0.30 0.00 0.05 -0.16 5 6 -0.01 0.00 0.04 0.00 0.02 0.01 -0.02 0.01 0.04 6 1 0.01 0.02 0.05 -0.01 0.02 0.01 -0.03 0.06 0.06 7 6 0.00 -0.04 0.01 0.00 -0.04 -0.03 0.01 -0.02 -0.06 8 1 0.01 -0.05 0.01 0.00 -0.09 -0.06 0.06 -0.12 -0.12 9 1 -0.05 -0.03 -0.01 -0.05 0.00 -0.08 -0.05 0.05 -0.16 10 6 0.03 -0.05 0.01 0.02 -0.06 0.00 0.03 -0.04 -0.02 11 1 0.04 -0.08 0.03 0.01 -0.08 0.01 0.02 -0.06 -0.01 12 6 0.05 -0.02 0.03 0.02 -0.02 0.02 0.07 0.00 0.01 13 1 0.59 -0.03 0.08 -0.14 0.02 -0.02 -0.31 0.06 -0.06 14 1 -0.19 -0.38 -0.26 0.10 0.10 0.13 0.26 0.30 0.22 15 1 -0.22 0.36 0.28 0.11 -0.14 -0.02 0.28 -0.30 -0.09 16 8 -0.05 0.00 0.04 -0.02 0.03 0.01 -0.06 -0.03 0.07 17 8 -0.04 -0.03 -0.04 -0.02 0.01 -0.01 -0.04 -0.04 -0.07 18 1 -0.01 0.12 0.04 -0.28 -0.57 -0.47 0.10 0.44 0.24 19 8 0.08 0.00 -0.08 0.06 -0.02 -0.01 0.06 -0.01 0.00 20 8 0.02 0.05 0.00 0.00 0.06 0.00 0.01 0.05 0.01 10 11 12 A A A Frequencies -- 320.2555 333.6844 358.1985 Red. masses -- 3.8223 2.5273 5.5097 Frc consts -- 0.2310 0.1658 0.4165 IR Inten -- 2.8587 1.3135 3.4666 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.15 0.03 -0.23 -0.08 -0.01 0.35 0.13 -0.04 2 6 0.16 -0.16 -0.03 -0.13 -0.06 0.00 0.19 0.05 -0.01 3 1 0.25 -0.12 -0.01 -0.13 -0.05 0.00 0.18 -0.03 -0.05 4 1 0.05 -0.46 -0.10 -0.10 0.02 0.04 0.16 -0.06 -0.06 5 6 -0.06 0.06 -0.05 -0.06 -0.10 -0.05 0.12 0.09 0.11 6 1 -0.09 0.02 -0.07 -0.01 -0.17 -0.09 0.17 0.13 0.13 7 6 -0.06 -0.02 -0.03 -0.04 0.02 0.13 -0.02 -0.03 0.08 8 1 -0.16 -0.08 -0.07 -0.10 0.30 0.28 0.01 0.05 0.13 9 1 -0.13 0.00 -0.07 0.03 -0.21 0.38 -0.09 -0.09 0.12 10 6 0.03 -0.14 0.05 0.00 0.03 -0.02 -0.08 -0.07 -0.03 11 1 0.07 -0.18 0.09 0.06 0.03 -0.02 -0.05 -0.09 -0.01 12 6 0.01 -0.10 0.09 0.19 0.07 0.02 0.14 0.02 0.05 13 1 0.02 -0.09 0.08 0.14 0.12 -0.02 0.25 0.09 0.00 14 1 0.01 -0.11 0.10 0.34 0.26 -0.01 0.26 0.15 -0.06 15 1 0.01 -0.10 0.09 0.32 -0.14 0.16 0.22 -0.12 0.31 16 8 -0.07 0.09 -0.07 0.00 -0.06 -0.09 0.10 0.09 0.10 17 8 -0.08 0.20 0.10 0.03 0.05 0.07 0.03 -0.12 -0.09 18 1 0.02 0.24 0.22 0.03 -0.05 0.04 0.03 -0.07 -0.07 19 8 0.11 -0.06 -0.06 0.01 0.02 -0.08 -0.17 -0.08 -0.11 20 8 -0.04 0.11 -0.01 -0.03 0.04 -0.01 -0.32 0.07 -0.09 13 14 15 A A A Frequencies -- 454.9790 476.8560 562.0366 Red. masses -- 2.6302 2.6388 3.5849 Frc consts -- 0.3208 0.3535 0.6672 IR Inten -- 1.3314 5.4046 11.7212 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.02 0.04 0.16 0.10 -0.24 -0.21 -0.01 0.01 2 6 0.00 0.02 0.02 -0.09 -0.12 -0.08 0.07 0.07 0.01 3 1 0.06 0.07 0.05 -0.34 -0.42 -0.23 -0.04 0.12 0.03 4 1 -0.01 0.03 0.08 -0.05 -0.13 -0.27 0.19 0.37 0.06 5 6 -0.01 0.01 -0.05 -0.05 -0.08 0.20 0.18 -0.13 0.02 6 1 -0.04 0.04 -0.04 -0.05 -0.17 0.15 0.37 -0.22 -0.03 7 6 0.00 0.07 -0.04 0.02 -0.06 0.00 0.21 -0.15 0.03 8 1 -0.05 -0.19 -0.17 0.25 -0.29 -0.12 0.39 -0.31 -0.06 9 1 0.15 0.29 -0.21 -0.04 0.14 -0.22 0.24 0.03 -0.14 10 6 -0.06 0.11 0.20 -0.04 0.04 0.01 0.00 0.01 0.00 11 1 0.01 0.07 0.24 -0.08 0.04 0.00 -0.09 0.01 -0.01 12 6 0.03 -0.15 0.09 0.03 0.01 -0.01 0.01 0.01 -0.02 13 1 0.01 -0.49 0.34 0.02 -0.04 0.02 0.03 -0.01 0.00 14 1 0.15 -0.07 -0.23 0.10 0.09 -0.08 0.04 0.04 -0.06 15 1 0.15 -0.31 -0.07 0.10 -0.09 0.01 0.03 -0.03 0.02 16 8 0.01 -0.05 -0.01 0.08 0.17 0.00 -0.13 -0.02 -0.06 17 8 0.03 -0.03 -0.01 -0.02 0.02 -0.01 -0.13 0.16 0.06 18 1 0.02 -0.01 -0.01 0.00 -0.09 -0.02 -0.08 0.11 0.09 19 8 -0.03 0.09 -0.14 -0.01 0.06 -0.02 -0.09 0.03 -0.02 20 8 0.00 -0.02 -0.01 0.05 -0.03 0.01 -0.06 -0.03 -0.02 16 17 18 A A A Frequencies -- 586.2486 824.5180 869.5417 Red. masses -- 3.2221 2.4633 2.4440 Frc consts -- 0.6525 0.9867 1.0888 IR Inten -- 4.8940 4.3938 3.4584 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.02 -0.06 0.13 0.14 -0.03 -0.14 -0.24 0.12 2 6 -0.09 -0.05 -0.01 0.07 0.07 0.02 -0.07 -0.06 -0.05 3 1 -0.25 -0.12 -0.05 0.05 0.01 -0.01 0.23 0.15 0.06 4 1 -0.02 0.09 -0.07 0.07 0.07 -0.01 -0.19 -0.24 0.15 5 6 -0.01 -0.05 0.04 -0.02 0.00 0.07 0.03 0.01 -0.10 6 1 -0.10 -0.10 0.01 0.19 -0.15 -0.01 0.12 0.20 0.00 7 6 0.11 0.20 -0.01 -0.12 0.02 0.13 0.03 -0.12 0.02 8 1 0.21 0.02 -0.10 0.05 -0.47 -0.14 -0.11 -0.10 0.02 9 1 0.19 0.33 -0.12 -0.23 0.43 -0.32 0.24 -0.10 0.07 10 6 0.19 0.06 0.06 -0.10 0.03 0.03 -0.05 0.06 0.10 11 1 0.43 0.06 0.08 0.14 0.06 0.03 0.06 -0.08 0.22 12 6 0.00 0.00 0.00 -0.03 0.08 -0.10 -0.02 0.13 -0.10 13 1 -0.14 -0.08 0.06 0.10 0.06 -0.08 0.03 -0.17 0.13 14 1 -0.18 -0.20 0.16 0.09 0.19 -0.30 0.06 0.16 -0.48 15 1 -0.12 0.19 -0.31 0.05 -0.03 0.05 0.07 0.02 -0.28 16 8 0.01 0.00 -0.03 -0.03 -0.08 -0.11 0.04 0.07 0.11 17 8 0.01 0.00 0.01 0.05 -0.02 0.02 -0.04 0.01 -0.02 18 1 0.01 -0.03 -0.01 0.05 -0.03 0.02 -0.04 0.03 -0.02 19 8 0.00 -0.18 0.03 0.09 -0.10 0.02 0.06 -0.10 0.02 20 8 -0.17 0.06 -0.04 0.01 0.03 0.01 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 891.9905 919.1949 965.3764 Red. masses -- 2.3140 1.5924 1.7522 Frc consts -- 1.0848 0.7927 0.9621 IR Inten -- 9.5623 0.8756 3.9942 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.06 0.09 -0.29 -0.30 0.10 0.45 0.24 0.01 2 6 -0.06 0.01 -0.03 -0.06 -0.08 -0.06 -0.08 0.09 0.02 3 1 0.28 0.10 0.03 0.11 0.16 0.07 0.22 -0.08 -0.05 4 1 -0.25 -0.36 0.11 -0.09 -0.05 0.14 -0.31 -0.48 -0.03 5 6 -0.04 0.08 -0.01 0.05 0.03 -0.05 -0.08 0.06 0.01 6 1 0.20 0.10 -0.01 0.19 0.12 0.00 -0.01 0.04 -0.01 7 6 -0.03 -0.11 0.11 0.03 0.09 0.07 0.15 -0.03 0.00 8 1 0.00 -0.44 -0.06 0.13 -0.15 -0.06 0.33 0.10 0.07 9 1 -0.13 0.13 -0.16 0.07 0.30 -0.14 0.31 -0.05 0.08 10 6 0.18 -0.04 0.05 -0.06 -0.01 -0.06 -0.05 0.03 -0.04 11 1 0.17 0.09 -0.05 0.07 0.18 -0.20 -0.04 0.03 -0.04 12 6 0.08 0.01 -0.05 -0.05 -0.09 0.02 -0.04 -0.03 0.03 13 1 -0.07 0.13 -0.15 0.13 0.23 -0.21 0.05 -0.01 0.03 14 1 -0.09 -0.14 0.26 0.07 0.09 0.14 0.04 0.06 -0.04 15 1 -0.05 0.21 -0.22 -0.04 -0.14 0.48 0.01 -0.11 0.19 16 8 -0.01 -0.02 -0.03 0.02 0.04 0.04 -0.03 -0.04 -0.05 17 8 0.02 -0.02 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 18 1 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 19 8 -0.10 0.11 -0.02 0.01 0.00 0.00 0.03 -0.03 0.01 20 8 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1018.4871 1040.8182 1064.8045 Red. masses -- 2.8720 2.0452 2.3745 Frc consts -- 1.7553 1.3054 1.5862 IR Inten -- 5.4203 0.2066 21.2265 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 0.25 -0.08 -0.05 -0.15 0.09 -0.07 0.03 -0.06 2 6 0.03 0.07 0.05 -0.03 0.00 -0.05 -0.05 -0.07 0.05 3 1 -0.04 -0.13 -0.05 0.21 0.17 0.04 -0.29 -0.22 -0.03 4 1 0.04 0.00 -0.12 -0.12 -0.14 0.13 0.01 0.02 -0.07 5 6 -0.05 -0.07 -0.06 0.02 0.02 0.08 0.05 0.15 0.02 6 1 -0.25 -0.05 -0.04 0.36 0.02 0.08 -0.05 0.13 0.01 7 6 -0.04 -0.02 0.02 -0.04 0.05 0.00 0.08 0.06 0.01 8 1 -0.30 -0.15 -0.06 0.34 0.13 0.05 -0.12 0.04 -0.01 9 1 0.32 0.11 0.01 -0.44 -0.01 -0.07 -0.19 -0.01 -0.01 10 6 0.01 0.03 0.05 -0.03 0.03 -0.09 0.11 -0.14 0.04 11 1 0.24 0.27 -0.10 -0.16 -0.14 0.02 0.04 -0.27 0.13 12 6 0.00 -0.05 -0.05 0.03 0.02 0.09 -0.12 0.06 -0.04 13 1 0.06 0.26 -0.27 -0.13 -0.25 0.27 0.23 -0.06 0.06 14 1 0.02 0.03 0.19 -0.08 -0.14 0.00 0.16 0.31 -0.50 15 1 -0.05 0.02 0.23 0.01 0.06 -0.25 0.11 -0.29 0.21 16 8 0.19 -0.12 0.08 0.12 -0.11 -0.01 0.04 -0.09 -0.04 17 8 -0.17 0.11 -0.07 -0.10 0.07 -0.04 -0.04 0.03 -0.02 18 1 -0.05 -0.05 -0.01 0.03 -0.09 0.03 0.04 -0.05 0.03 19 8 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.06 0.05 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1133.9428 1159.7412 1176.6133 Red. masses -- 2.2242 2.0124 2.3771 Frc consts -- 1.6850 1.5947 1.9389 IR Inten -- 13.9463 24.0023 9.8853 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.07 -0.07 0.28 0.24 -0.05 -0.21 -0.04 -0.07 2 6 -0.06 -0.08 0.08 -0.08 0.02 0.09 0.04 -0.07 0.03 3 1 -0.34 -0.33 -0.05 -0.08 -0.34 -0.09 -0.28 -0.08 0.02 4 1 -0.02 -0.06 -0.11 -0.13 -0.25 -0.17 0.15 0.19 -0.04 5 6 0.13 0.16 -0.01 0.16 -0.06 -0.12 -0.03 0.15 -0.01 6 1 0.19 0.13 -0.04 0.44 -0.27 -0.23 -0.22 0.24 0.03 7 6 0.03 0.00 0.00 -0.09 0.02 0.00 0.00 -0.17 0.03 8 1 -0.12 0.03 0.01 -0.16 -0.06 -0.06 -0.10 -0.20 0.01 9 1 0.02 0.02 -0.01 -0.17 0.07 -0.09 -0.09 -0.14 -0.03 10 6 -0.15 0.02 0.07 0.05 0.03 -0.09 0.04 0.17 -0.12 11 1 -0.39 0.02 0.04 0.18 0.05 -0.10 0.37 0.41 -0.26 12 6 0.10 -0.03 -0.05 -0.03 0.01 0.06 -0.02 -0.01 0.10 13 1 -0.17 0.18 -0.23 0.02 -0.16 0.20 -0.01 -0.20 0.25 14 1 -0.09 -0.19 0.32 0.00 0.01 -0.09 -0.01 -0.02 0.00 15 1 -0.11 0.29 -0.21 0.04 -0.08 0.00 0.02 -0.08 0.08 16 8 -0.01 -0.04 -0.03 -0.03 0.03 0.07 0.00 -0.03 -0.03 17 8 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.04 -0.02 0.03 -0.07 0.09 -0.03 0.03 -0.03 0.02 19 8 0.04 -0.03 -0.02 -0.01 0.00 0.01 0.04 -0.02 0.02 20 8 -0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.01 -0.01 28 29 30 A A A Frequencies -- 1190.2248 1273.8404 1287.2140 Red. masses -- 2.1702 5.1482 1.6650 Frc consts -- 1.8114 4.9220 1.6254 IR Inten -- 13.9827 14.9478 1.9234 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.10 0.09 0.03 0.04 -0.02 0.04 -0.06 0.07 2 6 -0.03 0.01 -0.04 0.00 0.02 0.00 -0.02 0.01 -0.02 3 1 0.14 0.06 0.00 0.05 0.01 0.00 0.06 0.02 -0.01 4 1 -0.13 -0.15 0.10 0.01 -0.01 -0.05 -0.07 -0.06 0.08 5 6 0.09 -0.02 0.15 -0.03 -0.04 -0.07 0.06 -0.02 0.09 6 1 0.35 0.02 0.17 -0.07 -0.21 -0.16 -0.02 0.15 0.19 7 6 -0.06 -0.03 -0.16 0.05 0.02 0.02 -0.02 0.03 -0.01 8 1 -0.33 0.26 -0.01 0.13 0.01 0.02 -0.54 -0.07 -0.08 9 1 -0.18 -0.32 0.10 -0.68 -0.11 -0.08 0.59 0.18 0.05 10 6 0.06 0.11 0.10 0.03 0.04 0.05 -0.05 -0.09 -0.08 11 1 0.22 0.24 0.03 -0.23 -0.10 0.13 0.22 -0.01 -0.12 12 6 -0.05 -0.06 -0.04 -0.02 -0.03 -0.03 0.03 0.04 0.04 13 1 0.13 0.18 -0.20 0.05 0.08 -0.10 -0.10 -0.11 0.13 14 1 0.09 0.14 0.07 0.06 0.08 0.01 -0.08 -0.11 -0.09 15 1 -0.05 -0.06 0.29 -0.04 0.01 0.09 0.05 0.01 -0.15 16 8 -0.03 -0.01 -0.05 0.01 0.01 0.04 -0.02 -0.01 -0.04 17 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 0.08 -0.06 0.05 -0.09 0.08 -0.05 0.10 -0.09 0.06 19 8 0.01 -0.02 0.00 0.29 0.20 0.10 0.06 0.07 0.03 20 8 -0.01 0.00 0.00 -0.27 -0.21 -0.10 -0.05 -0.05 -0.02 31 32 33 A A A Frequencies -- 1314.9938 1357.4711 1380.6005 Red. masses -- 1.2702 1.2548 1.2439 Frc consts -- 1.2941 1.3623 1.3970 IR Inten -- 2.6409 6.1995 41.8549 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.05 -0.07 0.01 -0.05 0.07 0.12 0.10 -0.03 2 6 0.02 -0.03 0.03 -0.02 0.03 -0.01 -0.02 -0.01 0.05 3 1 -0.11 -0.02 0.03 0.05 -0.06 -0.05 0.08 -0.07 0.01 4 1 0.09 0.10 -0.04 -0.07 -0.10 -0.01 0.07 0.10 -0.14 5 6 -0.06 0.05 -0.01 0.08 -0.03 -0.01 0.02 -0.08 -0.05 6 1 0.44 -0.02 -0.05 -0.47 0.10 0.05 0.00 0.72 0.35 7 6 -0.08 -0.02 -0.05 0.03 0.00 0.02 -0.06 0.01 0.02 8 1 0.46 0.16 0.06 0.02 -0.01 0.02 0.26 -0.03 0.00 9 1 0.32 -0.01 0.07 -0.31 -0.03 -0.06 0.01 0.01 0.03 10 6 -0.04 -0.03 0.01 -0.08 0.03 -0.03 0.04 0.01 0.00 11 1 0.55 -0.18 0.20 0.55 -0.36 0.35 -0.17 -0.04 0.02 12 6 0.01 -0.02 -0.01 0.03 -0.01 -0.03 -0.01 -0.02 0.01 13 1 -0.01 0.07 -0.07 -0.09 -0.02 -0.04 0.06 0.04 -0.03 14 1 0.02 0.01 -0.02 -0.05 -0.08 0.12 0.07 0.09 -0.03 15 1 -0.03 0.05 -0.02 -0.01 0.03 0.13 -0.05 0.04 -0.05 16 8 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 18 1 -0.02 0.01 -0.01 0.05 -0.04 0.03 0.27 -0.23 0.14 19 8 0.01 0.05 0.02 -0.02 0.01 0.01 0.01 0.00 0.00 20 8 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1390.6723 1404.0992 1414.5740 Red. masses -- 1.2969 1.1744 1.2685 Frc consts -- 1.4778 1.3642 1.4955 IR Inten -- 2.4479 27.7244 5.6907 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.05 0.05 -0.20 -0.13 0.08 0.35 0.23 -0.18 2 6 -0.01 0.02 -0.01 0.04 0.04 -0.01 -0.07 -0.09 0.00 3 1 0.03 -0.05 -0.04 -0.13 -0.10 -0.08 0.29 0.30 0.18 4 1 -0.04 -0.08 -0.02 -0.07 -0.19 0.03 0.14 0.38 -0.03 5 6 0.05 0.00 -0.01 0.00 0.03 0.00 -0.01 0.02 -0.01 6 1 -0.27 -0.05 -0.04 -0.10 -0.33 -0.17 0.06 -0.14 -0.09 7 6 0.00 0.01 -0.03 -0.04 -0.01 0.00 0.04 0.01 -0.01 8 1 0.31 0.11 0.04 0.10 -0.02 0.00 -0.04 -0.01 -0.02 9 1 -0.20 -0.08 0.00 0.15 0.03 0.03 -0.12 -0.07 0.01 10 6 -0.05 -0.10 0.08 0.03 0.02 -0.01 -0.03 -0.03 0.02 11 1 0.26 0.54 -0.37 -0.14 -0.08 0.05 0.11 0.13 -0.08 12 6 0.01 0.02 0.06 -0.01 0.00 -0.01 0.01 0.05 -0.05 13 1 -0.07 0.16 -0.07 0.05 -0.03 0.01 -0.05 -0.19 0.13 14 1 0.04 0.00 -0.30 -0.01 0.01 0.07 -0.14 -0.12 0.17 15 1 0.00 0.06 -0.27 0.02 -0.04 0.05 0.09 -0.09 0.19 16 8 -0.01 0.00 0.01 -0.04 0.00 0.04 -0.02 0.00 0.02 17 8 0.00 0.01 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.02 18 1 0.09 -0.07 0.05 0.56 -0.48 0.29 0.27 -0.24 0.13 19 8 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1420.0567 1428.9535 1483.8997 Red. masses -- 1.3114 1.6790 1.0808 Frc consts -- 1.5581 2.0199 1.4021 IR Inten -- 24.9322 19.7497 0.8319 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.10 -0.08 -0.23 0.02 -0.04 0.06 -0.14 0.16 2 6 -0.04 -0.04 -0.01 0.06 0.03 0.03 -0.01 0.01 0.00 3 1 0.13 0.17 0.10 -0.17 -0.08 -0.03 0.12 -0.18 -0.09 4 1 0.05 0.19 0.04 0.00 -0.18 -0.09 0.06 0.16 -0.04 5 6 0.00 0.02 0.01 -0.14 -0.06 -0.03 -0.02 0.00 -0.01 6 1 -0.02 -0.19 -0.10 0.53 0.21 0.11 0.03 0.02 0.01 7 6 0.03 -0.01 0.02 0.15 0.03 0.00 0.02 -0.07 0.01 8 1 -0.22 -0.02 0.01 -0.41 -0.03 -0.05 -0.12 0.50 0.29 9 1 -0.01 0.05 -0.06 -0.35 -0.08 -0.06 -0.03 0.38 -0.43 10 6 0.01 0.05 -0.05 -0.06 -0.03 0.00 -0.01 -0.01 0.01 11 1 0.02 -0.21 0.15 0.23 0.06 -0.03 0.02 0.02 -0.01 12 6 -0.01 -0.08 0.10 0.02 0.00 0.01 -0.02 0.01 0.00 13 1 0.00 0.39 -0.26 -0.11 0.01 0.00 0.29 0.00 0.02 14 1 0.24 0.16 -0.37 0.00 -0.03 -0.07 -0.04 0.01 0.19 15 1 -0.16 0.19 -0.35 -0.03 0.07 -0.03 0.08 -0.12 -0.18 16 8 -0.01 0.00 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 17 8 0.00 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 18 1 0.12 -0.11 0.06 0.22 -0.19 0.11 0.02 -0.02 0.01 19 8 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1493.8700 1497.9480 1509.9889 Red. masses -- 1.0534 1.0729 1.0506 Frc consts -- 1.3851 1.4184 1.4113 IR Inten -- 2.0603 3.4518 8.6582 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.31 -0.37 0.14 -0.18 0.23 0.39 0.01 0.07 2 6 0.03 -0.02 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.04 3 1 -0.21 0.41 0.21 0.07 -0.22 -0.12 -0.50 0.07 0.00 4 1 -0.12 -0.33 0.02 0.05 0.19 0.07 -0.10 0.05 0.63 5 6 0.03 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.03 6 1 -0.09 0.02 0.03 0.03 -0.04 -0.03 0.02 0.07 0.01 7 6 0.00 0.00 0.00 0.02 0.04 0.00 0.00 -0.01 0.00 8 1 0.00 0.05 0.02 0.01 -0.27 -0.16 0.03 0.12 0.07 9 1 -0.02 0.04 -0.04 -0.03 -0.22 0.23 -0.04 0.08 -0.10 10 6 -0.02 -0.01 0.00 -0.04 -0.02 -0.01 0.01 -0.01 0.01 11 1 0.05 0.01 -0.01 0.09 0.02 -0.02 0.00 0.04 -0.03 12 6 -0.03 0.00 0.00 -0.03 -0.02 -0.01 0.01 -0.01 -0.01 13 1 0.41 -0.03 0.05 0.41 -0.15 0.13 -0.14 -0.13 0.07 14 1 0.04 0.13 0.27 0.18 0.31 0.34 0.11 0.12 -0.02 15 1 0.03 -0.05 -0.28 -0.11 0.14 -0.29 -0.13 0.18 0.12 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 0.00 0.00 0.03 -0.03 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.9563 3050.4976 3053.8714 Red. masses -- 1.0463 1.0789 1.0383 Frc consts -- 1.4092 5.9150 5.7052 IR Inten -- 11.2433 6.9487 10.0186 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.04 0.09 -0.01 0.04 0.04 0.11 -0.37 -0.37 2 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 0.04 -0.01 3 1 -0.19 -0.04 -0.03 0.00 0.10 -0.20 0.00 -0.27 0.56 4 1 -0.02 0.07 0.27 0.05 -0.02 0.01 -0.42 0.19 -0.09 5 6 -0.01 0.00 -0.02 0.00 0.04 -0.07 0.00 0.00 -0.01 6 1 0.06 0.06 0.01 0.00 -0.41 0.81 0.00 -0.05 0.11 7 6 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 8 1 0.03 -0.14 -0.08 0.01 0.10 -0.19 0.01 0.09 -0.17 9 1 -0.04 -0.12 0.12 -0.01 0.02 0.03 -0.04 0.12 0.13 10 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.05 0.06 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.02 0.03 0.03 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.22 0.31 -0.19 0.01 -0.10 -0.14 0.00 -0.05 -0.07 14 1 -0.30 -0.37 -0.02 -0.12 0.09 -0.02 -0.05 0.04 -0.01 15 1 0.32 -0.46 -0.21 0.09 0.06 0.01 0.05 0.03 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 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 46 47 48 A A A Frequencies -- 3057.7596 3061.3338 3104.6848 Red. masses -- 1.0403 1.0599 1.0990 Frc consts -- 5.7308 5.8522 6.2414 IR Inten -- 16.2801 21.3264 5.6231 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 -0.03 0.03 -0.09 -0.10 0.02 -0.06 -0.06 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 1 0.00 -0.01 0.01 0.00 -0.06 0.13 0.00 0.04 -0.08 4 1 -0.04 0.02 -0.01 -0.13 0.05 -0.03 -0.02 0.01 0.00 5 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 6 1 0.00 -0.11 0.21 0.00 -0.10 0.21 0.00 -0.05 0.10 7 6 0.00 -0.01 0.00 -0.01 0.06 -0.01 0.01 -0.01 -0.08 8 1 0.00 0.05 -0.09 -0.02 -0.28 0.55 -0.01 -0.30 0.56 9 1 -0.01 0.04 0.04 0.16 -0.47 -0.50 -0.13 0.40 0.40 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 11 1 0.00 -0.02 -0.03 0.00 0.02 0.03 0.05 -0.28 -0.36 12 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 -0.04 0.43 0.55 0.00 0.02 0.02 0.00 0.04 0.06 14 1 0.38 -0.29 0.05 0.01 -0.01 0.00 -0.06 0.05 -0.01 15 1 -0.38 -0.26 -0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.6060 3132.0131 3141.4747 Red. masses -- 1.0926 1.1018 1.1000 Frc consts -- 6.2728 6.3682 6.3963 IR Inten -- 3.7274 25.0948 11.0603 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.09 -0.09 -0.14 0.51 0.49 -0.03 0.11 0.12 2 6 0.00 0.00 0.02 0.01 -0.02 -0.09 0.03 -0.03 0.01 3 1 0.00 0.05 -0.10 -0.01 -0.29 0.57 0.01 0.07 -0.16 4 1 -0.01 0.01 0.00 0.06 -0.03 0.00 -0.39 0.17 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 0.04 0.00 -0.06 0.11 0.00 0.01 -0.02 7 6 0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 -0.14 0.26 0.00 -0.05 0.10 0.00 0.04 -0.07 9 1 -0.07 0.22 0.21 -0.03 0.08 0.08 0.01 -0.06 -0.05 10 6 0.01 -0.04 -0.05 0.00 0.00 0.00 0.00 0.02 0.03 11 1 -0.07 0.46 0.60 -0.01 0.04 0.05 0.04 -0.23 -0.30 12 6 -0.01 0.04 0.02 0.00 0.01 0.00 -0.02 0.06 0.03 13 1 0.01 -0.17 -0.22 0.00 -0.04 -0.05 0.03 -0.31 -0.41 14 1 0.23 -0.16 0.03 0.04 -0.03 0.01 0.43 -0.32 0.07 15 1 -0.17 -0.10 -0.01 -0.04 -0.03 0.00 -0.17 -0.10 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3142.1587 3151.9148 3836.5795 Red. masses -- 1.1011 1.1021 1.0684 Frc consts -- 6.4052 6.4509 9.2659 IR Inten -- 24.3448 7.9076 43.6108 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.23 -0.24 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.06 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.11 0.24 0.00 -0.01 0.01 0.00 0.00 0.00 4 1 0.68 -0.29 0.15 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 9 1 0.01 -0.04 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 -0.14 -0.18 -0.01 0.05 0.06 0.00 0.00 0.00 12 6 -0.01 0.03 0.02 -0.09 -0.02 -0.02 0.00 0.00 0.00 13 1 0.01 -0.17 -0.23 -0.02 0.10 0.14 0.00 0.00 0.00 14 1 0.24 -0.18 0.04 0.40 -0.33 0.05 0.00 0.00 0.00 15 1 -0.10 -0.06 0.00 0.68 0.47 0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.27 -0.70 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 -- 586.124302311.254052534.97595 X 0.99956 0.02812 -0.00921 Y -0.02837 0.99918 -0.02900 Z 0.00839 0.02925 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14777 0.03747 0.03417 Rotational constants (GHZ): 3.07911 0.78085 0.71194 Zero-point vibrational energy 435927.9 (Joules/Mol) 104.18928 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.50 107.89 141.35 176.67 237.58 (Kelvin) 322.55 357.05 379.48 383.37 460.78 480.10 515.37 654.61 686.09 808.64 843.48 1186.30 1251.08 1283.37 1322.51 1388.96 1465.37 1497.50 1532.01 1631.49 1668.61 1692.88 1712.47 1832.77 1852.01 1891.98 1953.10 1986.37 2000.86 2020.18 2035.25 2043.14 2055.94 2135.00 2149.34 2155.21 2172.53 2175.37 4388.98 4393.83 4399.43 4404.57 4466.94 4491.29 4506.26 4519.88 4520.86 4534.90 5519.98 Zero-point correction= 0.166036 (Hartree/Particle) Thermal correction to Energy= 0.177029 Thermal correction to Enthalpy= 0.177973 Thermal correction to Gibbs Free Energy= 0.128482 Sum of electronic and zero-point Energies= -497.700185 Sum of electronic and thermal Energies= -497.689192 Sum of electronic and thermal Enthalpies= -497.688248 Sum of electronic and thermal Free Energies= -497.737739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.087 38.398 104.163 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.619 Vibrational 109.310 32.436 32.552 Vibration 1 0.595 1.979 4.973 Vibration 2 0.599 1.966 4.018 Vibration 3 0.604 1.950 3.489 Vibration 4 0.610 1.930 3.056 Vibration 5 0.624 1.885 2.490 Vibration 6 0.649 1.804 1.925 Vibration 7 0.662 1.766 1.744 Vibration 8 0.670 1.739 1.637 Vibration 9 0.672 1.735 1.619 Vibration 10 0.706 1.635 1.309 Vibration 11 0.715 1.608 1.242 Vibration 12 0.733 1.558 1.130 Vibration 13 0.813 1.350 0.781 Vibration 14 0.833 1.301 0.719 Vibration 15 0.918 1.113 0.520 Vibration 16 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.798963D-59 -59.097474 -136.076962 Total V=0 0.187805D+18 17.273707 39.774180 Vib (Bot) 0.976049D-73 -73.010529 -168.112955 Vib (Bot) 1 0.447443D+01 0.650738 1.498380 Vib (Bot) 2 0.274846D+01 0.439090 1.011041 Vib (Bot) 3 0.208962D+01 0.320068 0.736983 Vib (Bot) 4 0.166321D+01 0.220947 0.508750 Vib (Bot) 5 0.122233D+01 0.087189 0.200761 Vib (Bot) 6 0.880782D+00 -0.055131 -0.126945 Vib (Bot) 7 0.787159D+00 -0.103938 -0.239325 Vib (Bot) 8 0.735051D+00 -0.133683 -0.307816 Vib (Bot) 9 0.726607D+00 -0.138701 -0.319370 Vib (Bot) 10 0.586887D+00 -0.231446 -0.532923 Vib (Bot) 11 0.558676D+00 -0.252840 -0.582186 Vib (Bot) 12 0.512314D+00 -0.290464 -0.668817 Vib (Bot) 13 0.375385D+00 -0.425523 -0.979802 Vib (Bot) 14 0.351672D+00 -0.453862 -1.045056 Vib (Bot) 15 0.275986D+00 -0.559113 -1.287406 Vib (Bot) 16 0.258299D+00 -0.587877 -1.353637 Vib (V=0) 0.229431D+04 3.360652 7.738187 Vib (V=0) 1 0.500228D+01 0.699168 1.609894 Vib (V=0) 2 0.329357D+01 0.517667 1.191972 Vib (V=0) 3 0.264861D+01 0.423018 0.974035 Vib (V=0) 4 0.223674D+01 0.349616 0.805020 Vib (V=0) 5 0.182064D+01 0.260225 0.599190 Vib (V=0) 6 0.151281D+01 0.179783 0.413967 Vib (V=0) 7 0.143253D+01 0.156105 0.359445 Vib (V=0) 8 0.138899D+01 0.142698 0.328575 Vib (V=0) 9 0.138202D+01 0.140514 0.323545 Vib (V=0) 10 0.127100D+01 0.104145 0.239802 Vib (V=0) 11 0.124975D+01 0.096822 0.222940 Vib (V=0) 12 0.121587D+01 0.084886 0.195458 Vib (V=0) 13 0.112523D+01 0.051242 0.117989 Vib (V=0) 14 0.111129D+01 0.045827 0.105520 Vib (V=0) 15 0.107111D+01 0.029835 0.068697 Vib (V=0) 16 0.106278D+01 0.026442 0.060886 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.663364D+06 5.821752 13.405079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000004291 -0.000001666 -0.000008682 2 6 0.000009757 -0.000012418 0.000006356 3 1 -0.000000293 -0.000000140 -0.000003016 4 1 -0.000003141 0.000000851 -0.000004270 5 6 0.000002048 0.000010729 0.000014100 6 1 0.000000845 -0.000005355 -0.000002394 7 6 -0.000002875 0.000008021 0.000002183 8 1 -0.000001416 0.000000779 -0.000000220 9 1 0.000001681 -0.000000715 -0.000001046 10 6 -0.000012412 -0.000000040 -0.000010348 11 1 -0.000002600 -0.000001325 0.000000322 12 6 -0.000005658 0.000007199 -0.000000488 13 1 0.000001527 -0.000001380 0.000000433 14 1 -0.000003502 0.000001137 -0.000002276 15 1 0.000000440 -0.000001195 0.000003397 16 8 -0.000001300 0.000002435 -0.000006155 17 8 0.000009920 0.000004352 -0.000004924 18 1 -0.000006760 -0.000004901 0.000005785 19 8 -0.000015587 -0.000027340 -0.000002446 20 8 0.000033616 0.000020971 0.000013690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033616 RMS 0.000008462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041019 RMS 0.000005779 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 --- 0.00209 0.00223 0.00273 0.00368 0.00459 Eigenvalues --- 0.00714 0.00966 0.03388 0.03666 0.03891 Eigenvalues --- 0.04096 0.04412 0.04468 0.04526 0.04610 Eigenvalues --- 0.05399 0.05535 0.06849 0.06973 0.07373 Eigenvalues --- 0.11272 0.12360 0.12441 0.12996 0.13356 Eigenvalues --- 0.14250 0.14370 0.17799 0.18219 0.18881 Eigenvalues --- 0.19177 0.19580 0.22179 0.24554 0.27152 Eigenvalues --- 0.28723 0.29960 0.30821 0.31907 0.32749 Eigenvalues --- 0.33577 0.33876 0.34014 0.34076 0.34246 Eigenvalues --- 0.34681 0.34794 0.34837 0.34894 0.35087 Eigenvalues --- 0.35331 0.43705 0.52774 0.53737 Angle between quadratic step and forces= 79.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033304 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05985 -0.00001 0.00000 -0.00001 -0.00001 2.05983 R2 2.06122 0.00000 0.00000 0.00001 0.00001 2.06124 R3 2.05725 0.00000 0.00000 -0.00002 -0.00002 2.05722 R4 2.86733 -0.00001 0.00000 -0.00003 -0.00003 2.86730 R5 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 R6 2.87455 0.00001 0.00000 0.00002 0.00002 2.87457 R7 2.69435 0.00000 0.00000 0.00002 0.00002 2.69437 R8 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R9 2.06372 0.00000 0.00000 -0.00001 -0.00001 2.06371 R10 2.87276 0.00001 0.00000 0.00002 0.00002 2.87279 R11 2.05631 0.00000 0.00000 0.00000 0.00000 2.05632 R12 2.85794 0.00000 0.00000 0.00000 0.00000 2.85794 R13 2.76405 -0.00002 0.00000 -0.00006 -0.00006 2.76399 R14 2.06141 0.00000 0.00000 0.00000 0.00000 2.06141 R15 2.05802 0.00000 0.00000 -0.00001 -0.00001 2.05801 R16 2.05621 0.00000 0.00000 0.00000 0.00000 2.05621 R17 2.68942 0.00000 0.00000 0.00002 0.00002 2.68944 R18 1.81831 -0.00001 0.00000 -0.00002 -0.00002 1.81829 R19 2.45516 -0.00004 0.00000 -0.00008 -0.00008 2.45508 A1 1.89324 0.00000 0.00000 -0.00005 -0.00005 1.89319 A2 1.88207 0.00000 0.00000 0.00008 0.00008 1.88215 A3 1.92292 0.00000 0.00000 0.00000 0.00000 1.92292 A4 1.90400 0.00000 0.00000 -0.00001 -0.00001 1.90399 A5 1.92880 0.00000 0.00000 -0.00007 -0.00007 1.92873 A6 1.93174 0.00000 0.00000 0.00005 0.00005 1.93179 A7 1.91391 0.00000 0.00000 0.00007 0.00007 1.91398 A8 1.95720 0.00000 0.00000 0.00001 0.00001 1.95721 A9 1.95618 -0.00001 0.00000 -0.00007 -0.00007 1.95610 A10 1.92002 0.00000 0.00000 0.00001 0.00001 1.92002 A11 1.88076 0.00000 0.00000 -0.00003 -0.00003 1.88073 A12 1.83303 0.00000 0.00000 0.00001 0.00001 1.83304 A13 1.90816 0.00000 0.00000 0.00003 0.00003 1.90819 A14 1.88074 0.00000 0.00000 -0.00002 -0.00002 1.88072 A15 1.99404 0.00000 0.00000 0.00001 0.00001 1.99405 A16 1.87133 0.00000 0.00000 0.00000 0.00000 1.87132 A17 1.90491 0.00000 0.00000 0.00000 0.00000 1.90492 A18 1.90074 0.00000 0.00000 -0.00002 -0.00002 1.90072 A19 1.93872 0.00000 0.00000 0.00004 0.00004 1.93876 A20 2.00853 0.00000 0.00000 -0.00001 -0.00001 2.00852 A21 1.81597 0.00000 0.00000 -0.00001 -0.00001 1.81596 A22 1.92995 0.00000 0.00000 -0.00001 -0.00001 1.92994 A23 1.85028 0.00000 0.00000 0.00001 0.00001 1.85029 A24 1.91025 -0.00001 0.00000 -0.00002 -0.00002 1.91023 A25 1.93809 0.00000 0.00000 0.00002 0.00002 1.93812 A26 1.91728 0.00000 0.00000 -0.00003 -0.00003 1.91724 A27 1.91516 0.00000 0.00000 0.00003 0.00003 1.91519 A28 1.90160 0.00000 0.00000 0.00000 0.00000 1.90160 A29 1.90371 0.00000 0.00000 0.00000 0.00000 1.90371 A30 1.88719 0.00000 0.00000 -0.00002 -0.00002 1.88717 A31 1.88885 -0.00001 0.00000 -0.00005 -0.00005 1.88880 A32 1.77408 0.00000 0.00000 0.00000 0.00000 1.77407 A33 1.95769 -0.00001 0.00000 -0.00001 -0.00001 1.95768 D1 -1.05839 -0.00001 0.00000 -0.00067 -0.00067 -1.05906 D2 1.08001 0.00000 0.00000 -0.00060 -0.00060 1.07940 D3 3.13678 0.00000 0.00000 -0.00063 -0.00063 3.13615 D4 3.13280 0.00000 0.00000 -0.00056 -0.00056 3.13224 D5 -1.01199 0.00000 0.00000 -0.00049 -0.00049 -1.01248 D6 1.04479 0.00000 0.00000 -0.00052 -0.00052 1.04427 D7 1.02159 0.00000 0.00000 -0.00054 -0.00054 1.02105 D8 -3.12320 0.00000 0.00000 -0.00047 -0.00047 -3.12367 D9 -1.06642 0.00000 0.00000 -0.00050 -0.00050 -1.06692 D10 0.96712 0.00000 0.00000 -0.00029 -0.00029 0.96683 D11 -1.06122 0.00000 0.00000 -0.00029 -0.00029 -1.06151 D12 3.10737 0.00000 0.00000 -0.00026 -0.00026 3.10711 D13 3.10205 0.00000 0.00000 -0.00019 -0.00019 3.10186 D14 1.07371 0.00000 0.00000 -0.00019 -0.00019 1.07352 D15 -1.04089 0.00000 0.00000 -0.00016 -0.00016 -1.04105 D16 -1.16158 0.00000 0.00000 -0.00022 -0.00022 -1.16179 D17 3.09327 0.00000 0.00000 -0.00022 -0.00022 3.09305 D18 0.97867 0.00000 0.00000 -0.00019 -0.00019 0.97849 D19 1.23441 0.00000 0.00000 -0.00010 -0.00010 1.23431 D20 -0.87289 0.00000 0.00000 -0.00012 -0.00012 -0.87302 D21 -2.91941 0.00000 0.00000 -0.00012 -0.00012 -2.91953 D22 -1.21437 0.00000 0.00000 -0.00022 -0.00022 -1.21459 D23 0.99532 0.00000 0.00000 -0.00020 -0.00020 0.99512 D24 3.08518 0.00000 0.00000 -0.00024 -0.00024 3.08494 D25 0.92764 0.00000 0.00000 -0.00017 -0.00017 0.92747 D26 3.13734 0.00000 0.00000 -0.00016 -0.00016 3.13718 D27 -1.05599 0.00000 0.00000 -0.00020 -0.00020 -1.05619 D28 2.96532 0.00000 0.00000 -0.00019 -0.00019 2.96513 D29 -1.10817 0.00000 0.00000 -0.00017 -0.00017 -1.10835 D30 0.98169 0.00000 0.00000 -0.00021 -0.00021 0.98147 D31 0.87572 0.00000 0.00000 -0.00021 -0.00021 0.87551 D32 -1.22900 0.00000 0.00000 -0.00020 -0.00020 -1.22920 D33 2.98168 0.00000 0.00000 -0.00017 -0.00017 2.98151 D34 3.08988 0.00000 0.00000 -0.00018 -0.00018 3.08971 D35 0.98517 0.00000 0.00000 -0.00017 -0.00017 0.98500 D36 -1.08734 0.00000 0.00000 -0.00014 -0.00014 -1.08748 D37 -1.16126 0.00000 0.00000 -0.00018 -0.00018 -1.16143 D38 3.01721 0.00000 0.00000 -0.00017 -0.00017 3.01704 D39 0.94470 0.00000 0.00000 -0.00014 -0.00014 0.94457 D40 2.88178 0.00000 0.00000 0.00017 0.00017 2.88195 D41 0.83575 0.00000 0.00000 0.00013 0.00013 0.83588 D42 -1.24615 0.00000 0.00000 0.00014 0.00014 -1.24601 D43 -1.94178 0.00000 0.00000 -0.00026 -0.00026 -1.94204 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-1.021328D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5211 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4258 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0921 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5202 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0882 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5124 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4627 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0909 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4232 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4746 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8347 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1751 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0912 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5119 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.6808 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6587 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1394 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0807 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.0089 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7597 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0249 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3295 -DE/DX = 0.0 ! ! A14 A(5,7,9) 107.7583 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2501 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.2191 -DE/DX = 0.0 ! ! A17 A(8,7,10) 109.1435 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.9044 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0803 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.0804 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.0475 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5779 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0132 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.4491 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.0445 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8518 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.7309 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.9535 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0743 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.128 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2232 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.6472 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.1673 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.6414 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.8798 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.7243 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.4962 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -57.9825 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.862 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.5328 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -178.946 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -61.1014 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.4119 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -60.8033 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 178.0392 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 177.7343 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.519 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.6385 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.5534 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 177.2313 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 56.0739 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.7268 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -50.0131 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.2697 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -69.5785 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 57.0278 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 176.7678 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 53.15 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 179.7562 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -60.5037 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 169.9001 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -63.4937 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 56.2464 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.175 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -70.4165 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 170.8378 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.0373 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 56.4458 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -62.2999 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.5352 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.8733 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.1276 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.1136 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 47.8851 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -71.3991 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -111.256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE360\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,2.1479437282,2.2204568993,0.9646369274\C,2.3524837 369,1.4430714113,0.2284373471\H,2.3718215079,1.9008984684,-0.761392484 8\H,3.3341923487,1.0265560842,0.4473368609\C,1.2862357278,0.365601229, 0.295126465\H,1.2850013173,-0.0896534769,1.289257587\C,-0.0972895062,0 .9072477415,-0.0310141063\H,-0.0736293303,1.3943772318,-1.0076281709\H ,-0.3369769346,1.675155997,0.7075584194\C,-1.1964947281,-0.1428530753, -0.0241943857\H,-1.0885848023,-0.8278495243,-0.862773095\C,-1.34385141 9,-0.9082512489,1.2718296133\H,-1.4002816311,-0.2290970676,2.123607909 9\H,-0.4931045855,-1.574677488,1.4065480294\H,-2.2469516108,-1.5143411 546,1.2398689272\O,1.5114035748,-0.670959796,-0.6576150528\O,2.6460602 827,-1.4212430575,-0.239197145\H,3.2914343704,-1.1903061491,-0.9144789 625\O,-2.4178252587,0.619955948,-0.2808826144\O,-3.4130327881,-0.14573 09722,-0.6144100692\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.866221 4\S2=0.754599\S2-1=0.\S2A=0.750014\RMSD=1.758e-09\RMSF=8.462e-06\ZeroP oint=0.1660362\Thermal=0.1770289\Dipole=1.447708,0.4348278,0.3240212\D ipoleDeriv=0.0720543,0.0376728,0.0527557,0.0125606,-0.0334234,-0.07560 07,0.0286055,-0.0967851,-0.0146728,-0.0978717,-0.1142603,-0.0179941,-0 .0269486,-0.0530328,-0.0386826,0.0477398,-0.0264211,0.0825414,0.049449 7,-0.0023428,-0.0334067,-0.0316357,0.0290277,0.0415922,0.0171322,0.092 2952,-0.0920245,-0.1204557,0.0134748,-0.0227418,0.0637435,0.0451721,0. 0259543,-0.0217366,0.0240433,0.0667136,0.4427806,0.0671778,-0.0478075, -0.0663041,0.5864063,0.1535327,-0.1251148,0.2361427,0.3808022,0.033353 3,-0.0134434,-0.002218,0.0132188,-0.0497366,0.0825843,0.0497792,0.0109 538,-0.1094853,-0.0721807,0.0116603,-0.0302857,-0.0032775,-0.0064276,0 .0087028,0.0065214,-0.0184842,0.0992049,0.0306067,-0.0336916,0.0304231 ,-0.035541,0.0157424,0.0638422,-0.0042676,0.0912823,-0.0682879,0.02681 67,0.0387973,0.0276455,0.0012063,-0.0165438,-0.0601029,0.0190231,-0.09 27111,-0.0141978,0.690537,-0.0114595,0.0816435,-0.0075231,0.2966801,-0 .1141695,0.0213846,-0.0859647,0.3532796,-0.0046553,-0.0318578,-0.03616 96,0.025409,0.0012751,-0.0116019,0.0113864,-0.0445241,-0.0533835,-0.09 70375,-0.0517535,0.0106021,-0.016545,-0.0038362,0.1058119,0.0182291,0. 1086796,-0.0008001,0.0840982,0.0000794,-0.0016531,0.0030484,-0.0298682 ,-0.1118812,0.0037136,-0.0472008,-0.0529243,-0.0142975,0.0936109,-0.02 93368,0.1118525,0.0413353,0.0162132,-0.0399462,-0.001224,0.0411465,-0. 0276724,-0.0957091,0.03257,-0.0662716,0.0323539,0.0121933,-0.0056721,- 0.0037508,0.0560612,-0.2022732,-0.1141025,0.0329398,-0.0575937,-0.4302 131,-0.0851486,0.0421493,-0.1680416,-0.3666021,-0.3975437,0.1474473,0. 0107542,0.099481,-0.3374914,-0.1595386,-0.0090824,-0.137122,-0.1835734 ,0.2430085,-0.0065388,0.020246,-0.0201718,0.2720906,0.0863578,-0.00327 47,0.1098137,0.227603,-0.495412,-0.1217667,-0.1271326,-0.1327248,-0.30 28141,-0.0000545,-0.056473,-0.0085779,-0.1882444,-0.1433053,0.1870055, 0.049166,0.1340168,-0.0566965,0.0599958,-0.0000969,0.0575968,-0.163156 4\Polar=101.1650003,1.2783199,78.9298696,2.3066074,0.0404197,71.860755 \PG=C01 [X(C5H11O4)]\NImag=0\\0.05926339,-0.03837107,0.19747343,-0.038 99803,0.14258094,0.18125505,-0.05639555,0.03490063,0.03548005,0.538597 18,0.03676106,-0.18288238,-0.12990011,-0.05231552,0.52815727,0.0369114 5,-0.12861668,-0.17035043,0.00406884,0.00358346,0.58341816,-0.00120156 ,-0.00304954,0.00554707,-0.04882088,-0.00046402,0.00024111,0.05032034, -0.00023800,0.01126398,-0.02153303,-0.00026808,-0.09227084,0.09912557, 0.00403975,0.09843784,-0.00044851,0.00975128,-0.01770247,0.00240174,0. 10031177,-0.26791500,-0.00280657,-0.11121445,0.28881037,-0.00450144,0. 00143468,-0.00105521,-0.26569671,0.09377241,-0.04893488,0.00225011,-0. 00126023,0.00051079,0.28947422,0.02035608,-0.00877978,0.00609143,0.096 55110,-0.08841487,0.02248303,0.01060391,-0.00552149,0.00099601,-0.1024 4701,0.09480185,0.02103058,-0.00781767,0.00488786,-0.04952266,0.022952 76,-0.05969321,-0.02727037,0.01092749,-0.00428656,0.05326279,-0.023603 71,0.05943310,0.00605730,0.00894060,-0.00018868,-0.14528250,-0.0556429 4,0.01431571,-0.00171137,-0.00135085,-0.00014105,-0.02130655,-0.023593 70,0.00204469,0.51255999,-0.01367055,-0.01349138,0.00229899,-0.0591169 7,-0.13097513,0.01796618,-0.00982810,-0.01182091,-0.00003040,0.0110257 5,0.01115305,-0.00177889,0.00749612,0.48646393,-0.01710147,-0.01612388 ,-0.00035470,0.00771261,0.01458815,-0.08244038,0.02485523,0.02442730,- 0.00313442,-0.00462462,-0.00536928,-0.00112200,0.02630460,-0.07190914, 0.58315312,0.00075231,0.00029996,-0.00046597,-0.00078819,-0.01321430,0 .02168871,-0.00301052,-0.00369976,0.00033889,0.00059675,0.00088114,0.0 0029071,-0.05110940,-0.00209126,-0.00310207,0.05775740,0.00058862,0.00 023605,-0.00029251,-0.00123448,-0.00984008,0.02159423,-0.00351066,-0.0 0269549,-0.00006196,-0.00004953,0.00090262,-0.00050301,0.00052832,-0.0 9877365,0.10700485,0.00198913,0.11191662,0.00052508,0.00084288,0.00016 139,-0.00052495,0.00220704,0.00012294,-0.00031277,-0.00030905,0.001304 06,0.00024023,-0.00007051,0.00008599,0.00040499,0.10018736,-0.25013384 ,0.00017470,-0.10212041,0.28264010,0.00039727,0.00099285,0.00028037,-0 .02964062,0.00530097,-0.00790135,0.00145033,0.00154391,-0.00023988,-0. 00234340,-0.00260476,0.00023057,-0.16794874,0.03165418,-0.02571481,-0. 00129536,0.00075307,-0.00131410,0.48906355,0.00023479,0.00035672,0.000 00810,-0.02335155,0.01146155,-0.00419444,-0.00037818,0.00028805,-0.000 39007,-0.00489866,-0.00407474,0.00019400,0.03152062,-0.09244980,0.0125 0347,0.01293444,-0.00492375,0.00285737,-0.01305844,0.54374825,-0.00042 947,-0.00035142,-0.00009845,0.00153458,0.00008408,0.00067288,0.0016658 5,-0.00001964,0.00048880,0.00061699,0.00000566,0.00021949,-0.03187846, 0.01735197,-0.08947844,-0.02797922,0.01133538,-0.00412437,-0.01580488, 0.00712349,0.60487402,-0.00004254,-0.00006865,0.00003341,0.00179382,0. 00085800,-0.00104322,-0.00055634,-0.00046799,0.00062421,0.00021362,-0. 00001371,0.00038062,-0.00114826,0.01387691,-0.03086875,-0.00525382,0.0 0216637,-0.00038463,-0.04877913,-0.00330272,0.00583075,0.05648861,0.00 000875,0.00002199,-0.00016759,-0.00089086,0.00030819,-0.00095477,0.000 06765,0.00055760,-0.00008043,-0.00006723,-0.00012307,-0.00017558,0.000 86180,-0.00690435,0.01213838,0.00172543,-0.00023054,0.00019919,-0.0038 3425,-0.09861745,0.10092684,0.00563396,0.10677248,-0.00004315,0.000089 11,-0.00001807,0.00055331,-0.00025929,0.00044993,-0.00064908,-0.000421 84,0.00025786,0.00004508,-0.00015534,0.00037382,-0.00060883,0.00322671 ,-0.00817707,-0.00129669,0.00026080,0.00103814,0.00661751,0.10249855,- 0.26070244,-0.00447147,-0.11384835,0.28099550,-0.00088893,-0.00047141, -0.00036591,0.00057665,-0.00008634,0.00058888,-0.00004869,0.00001953,- 0.00005589,0.00041763,-0.00001704,-0.00024611,-0.00490899,0.02001236,0 .02306921,0.00118918,-0.00010086,-0.00049728,-0.05994852,0.04047831,0. 04031209,-0.00068715,-0.00002478,-0.00006017,0.06852287,-0.00019431,0. 00052785,0.00007916,-0.00092567,0.00022291,-0.00012679,-0.00000723,0.0 0003048,0.00013981,-0.00009571,-0.00001217,0.00033358,0.00181661,-0.00 997984,-0.00926076,-0.00030630,-0.00000553,0.00029632,0.04018800,-0.17 425460,-0.12338213,-0.00369247,0.01084249,0.00995908,-0.04261103,0.191 73830,-0.00001150,0.00013138,0.00037979,-0.00004004,-0.00012749,-0.000 10112,0.00000352,-0.00013528,-0.00004171,0.00008002,0.00027160,0.00010 747,-0.00237485,0.00598320,0.00392108,0.00059592,-0.00003196,0.0004593 4,0.04132249,-0.12440098,-0.16999627,0.00674297,-0.02057268,-0.0184501 8,-0.04258311,0.13697508,0.18129499,0.00010353,-0.00001345,-0.00015213 ,-0.00240347,0.00233877,-0.00065065,0.00003021,0.00015467,0.00000793,- 0.00030961,-0.00079680,0.00002617,-0.02698751,-0.01726222,-0.00105583, 0.00113720,-0.00054939,0.00028031,-0.12448368,-0.06329140,0.00278876,- 0.00167656,-0.00101215,-0.00040997,0.00439128,0.00479843,-0.00121912,0 .42187148,0.00001000,0.00003872,0.00010687,0.00397893,-0.00275681,0.00 118539,-0.00011106,-0.00004025,-0.00011830,0.00146666,0.00115239,0.000 03301,0.00507584,0.01737950,-0.00226913,0.00046735,-0.00020741,0.00070 784,-0.04864576,-0.14871063,0.00048293,-0.01089023,-0.01206042,-0.0012 0265,-0.01953411,-0.01923288,-0.00042141,0.05067242,0.54988199,0.00018 661,0.00031213,0.00015137,-0.00097645,0.00064879,-0.00054570,-0.000177 15,-0.00012327,0.00027095,-0.00033388,-0.00019029,0.00065303,-0.003619 58,-0.00488515,-0.00116582,-0.00100026,-0.00037416,-0.00079596,0.00288 341,-0.00176945,-0.08433478,0.02334311,0.02312024,0.00049642,-0.018317 07,-0.01820055,-0.00101045,-0.02482707,0.07935694,0.56199257,0.0001599 1,0.00017311,0.00009081,-0.00012554,0.00018774,0.00018766,0.00000567,- 0.00004599,0.00001241,-0.00010110,0.00000483,0.00004387,0.00117004,-0. 00059673,-0.00052570,-0.00004272,0.00001409,0.00009504,0.00427887,-0.0 1655996,-0.01912658,0.00093605,0.00069666,0.00044313,-0.00372953,-0.00 346608,-0.00014422,-0.04827020,0.00635487,0.01593807,0.06096528,0.0000 3937,0.00010177,0.00008086,-0.00019503,0.00008412,-0.00006327,0.000004 17,-0.00002132,0.00000461,-0.00008780,-0.00000889,0.00005639,0.0003938 1,-0.00084662,-0.00032642,0.00001039,0.00001104,0.00003858,0.00029315, -0.01325004,-0.01571893,0.00044483,0.00029912,0.00012610,-0.00267609,- 0.00187152,0.00020878,0.01342790,-0.15202247,-0.13015709,-0.01868882,0 .17216074,0.00000220,0.00005292,0.00001256,-0.00009471,0.00010696,0.00 007600,-0.00000868,-0.00001058,-0.00000267,-0.00003739,-0.00003976,-0. 00002237,-0.00009910,-0.00104038,-0.00050980,0.00007213,-0.00002297,0. 00008031,-0.00010425,0.00182583,0.00182596,-0.00039347,-0.00000876,0.0 0083181,0.00050102,0.00079116,0.00108414,0.02029441,-0.13384355,-0.216 88005,-0.02009108,0.13754484,0.23032361,0.00005908,0.00004291,0.000012 02,0.00003723,0.00003225,0.00025809,-0.00000392,0.00002662,-0.00016220 ,-0.00008508,0.00003307,-0.00009165,0.00078788,-0.00108513,0.00042473, -0.00074117,-0.00058033,0.00036411,-0.00055460,-0.01382632,0.02486453, -0.00393654,-0.00405842,-0.00025814,0.00081237,0.00076919,-0.00042519, -0.07980542,-0.01532219,0.01821743,0.00141242,-0.00223833,0.00208722,0 .58830520,0.00001028,-0.00005365,-0.00002497,0.00023070,-0.00015185,0. 00063173,-0.00013165,-0.00013284,-0.00006516,0.00001449,0.00006673,-0. 00008576,-0.00090098,-0.00018922,-0.00038965,-0.00008980,-0.00002195,0 .00087481,-0.00524455,-0.01254471,0.02048073,-0.00264543,-0.00193775,0 .00021436,0.00072281,0.00063883,0.00099140,-0.01176391,-0.10327933,0.0 4338639,0.00093269,0.01220476,-0.01644155,-0.00285344,0.55834137,0.000 01400,-0.00001436,0.00000152,-0.00025635,0.00019809,0.00013532,0.00002 888,-0.00000717,-0.00002170,-0.00008316,-0.00005533,-0.00002746,0.0003 0346,-0.00042150,-0.00004137,-0.00019522,0.00003513,0.00029276,0.00374 487,0.00169891,0.00045409,-0.00128755,-0.00158218,0.00083300,-0.000976 83,-0.00094489,0.00120687,0.01696868,0.04524584,-0.17757395,0.00346341 ,0.01556786,-0.02305351,0.00959643,0.04484580,0.51005438,-0.00001948,- 0.00005065,0.00000184,-0.00003616,0.00000776,-0.00016427,0.00004527,0. 00004583,-0.00002762,0.00001511,0.00000034,0.00000684,0.00009479,0.000 34707,0.00070953,-0.00022112,0.00025093,-0.00020052,0.00005876,0.00062 842,0.00054457,0.00002271,-0.00004113,-0.00017212,0.00009796,-0.000208 90,0.00010258,-0.00180051,0.00291956,0.00214378,0.00088745,-0.00064480 ,0.00065705,-0.04915129,0.00739454,0.01036220,0.04656757,-0.00000526,0 .00001462,-0.00000739,0.00004555,-0.00001824,0.00003030,-0.00001114,-0 .00001534,0.00001525,0.00001886,-0.00000185,-0.00000921,-0.00013384,0. 00001607,-0.00034800,0.00005902,-0.00012549,0.00003151,0.00003702,0.00 164933,0.00030830,0.00021827,0.00007300,-0.00011314,0.00030569,-0.0001 3307,-0.00037261,-0.00119154,0.01154317,0.01526802,-0.00025245,-0.0014 0294,0.00338027,0.00815321,-0.15484980,-0.13019000,-0.00821241,0.16404 245,0.00001543,0.00003566,0.00000856,0.00008772,-0.00005532,0.00006558 ,-0.00002986,-0.00002102,0.00001005,0.00001420,0.00001850,-0.00000407, 0.00020418,-0.00004677,-0.00025246,0.00024683,-0.00009856,-0.00001589, -0.00089883,-0.00112149,0.00124189,-0.00028595,0.00012977,0.00042169,0 .00051379,0.00102291,0.00021051,0.00251245,-0.02000584,-0.02565242,0.0 0027754,0.00399999,-0.00367299,0.00991637,-0.12834885,-0.20561388,-0.0 1259507,0.14016235,0.22693189,0.00000955,0.00001039,-0.00000499,0.0000 2526,-0.00000320,0.00019004,-0.00005329,-0.00005003,0.00000207,0.00001 075,0.00000084,0.00000162,-0.00141528,-0.00105525,0.00034293,-0.000714 50,-0.00111438,0.00047046,-0.00013046,0.00025382,-0.00072664,0.0000802 9,0.00019144,0.00003841,-0.00004901,-0.00005143,0.00007322,0.00196064, -0.00307168,0.00083798,0.00037424,0.00026507,-0.00046717,-0.21250950,0 .13128658,-0.02609850,-0.00013326,-0.00127087,0.00022685,0.23058361,0. 00000229,0.00000616,0.00003551,-0.00015348,0.00015021,-0.00052448,0.00 016396,0.00015070,-0.00004991,-0.00001677,-0.00002393,0.00001168,-0.00 013323,-0.00080525,0.00136203,-0.00113745,-0.00043418,-0.00048826,0.00 004599,-0.00014798,-0.00032585,-0.00012012,0.00017620,0.00004602,0.000 01398,0.00012442,0.00015107,0.01320095,-0.01061589,-0.00030695,-0.0000 9873,0.00070297,0.00001013,0.13029773,-0.14805368,0.02057789,0.0147608 3,-0.01168276,0.00378444,-0.14178017,0.15837517,-0.00001834,-0.0000490 7,-0.00001441,0.00002763,-0.00013812,-0.00001793,-0.00003269,0.0000051 2,-0.00001305,0.00001376,0.00002469,0.00001792,0.00048190,0.00092603,0 .00050945,0.00015468,0.00009792,0.00008810,0.00011087,-0.00035439,0.00 058614,-0.00006488,-0.00012687,-0.00008599,0.00004872,0.00000039,-0.00 000009,-0.02364433,0.01468902,-0.00098897,-0.00021015,-0.00097686,0.00 065615,-0.02391098,0.01945688,-0.05186245,0.02071551,-0.01456477,0.004 40680,0.02811986,-0.02396657,0.05355578,0.00000756,-0.00000272,-0.0000 1036,0.00001578,-0.00002919,0.00022597,-0.00006955,-0.00006187,-0.0000 0151,-0.00001532,0.00000227,-0.00000691,0.00011755,0.00001597,-0.00048 276,0.00021297,-0.00002519,0.00036524,0.00040172,0.00070765,0.00026570 ,0.00000589,-0.00012201,-0.00016442,-0.00005808,-0.00008093,-0.0000109 3,-0.00276389,-0.00106309,-0.00052755,0.00016278,-0.00014282,0.0004154 1,-0.23597115,-0.12799873,-0.00634363,0.00346577,0.00308445,0.00002494 ,-0.01906530,-0.01442297,-0.00053707,0.25371219,0.00001620,0.00002233, 0.00001138,-0.00010867,0.00006619,-0.00014780,0.00006529,0.00006014,-0 .00002633,-0.00004454,-0.00001472,-0.00001497,0.00074320,-0.00016206,0 .00022431,-0.00007282,-0.00000100,-0.00028532,0.00041623,-0.00075951,0 .00392627,-0.00099840,-0.00060268,0.00013810,0.00024539,0.00045501,-0. 00006602,-0.01378598,-0.01237800,0.00006891,0.00065210,0.00051820,-0.0 0002797,-0.12574658,-0.13092820,-0.00691444,-0.01626736,-0.01064788,0. 00049895,0.01731903,0.01279277,0.00028255,0.13869040,0.14029482,-0.000 01095,0.00001645,-0.00001262,0.00015277,-0.00009774,0.00009477,-0.0000 5704,-0.00005055,0.00005950,0.00005408,0.00001455,0.00002149,-0.000831 10,0.00010439,-0.00056723,0.00012544,-0.00022905,0.00023893,-0.0011538 8,0.00235299,-0.00515816,0.00116111,0.00133861,0.00010097,0.00001357,0 .00027176,-0.00004434,0.02684122,0.01765101,0.00126774,-0.00004649,-0. 00068991,0.00097108,-0.00936996,-0.00767373,-0.04828694,-0.02163479,-0 .01249638,-0.00021459,-0.00303250,-0.00268398,-0.00125873,0.00751361,0 .00385642,0.05096032,-0.00457878,-0.00410144,-0.00019528,0.00841423,-0 .01680014,-0.01915573,0.00150775,0.00150474,-0.00023578,-0.00002166,0. 00137692,-0.00049077,-0.07076011,0.01316824,0.00654601,0.00015491,0.00 353950,0.00196065,-0.01504021,0.02921834,0.02119060,0.00116529,-0.0003 1448,0.00040095,-0.00480789,0.00200014,-0.00118082,-0.00119236,-0.0007 8641,0.00040258,-0.00196597,0.00058918,0.00082760,0.00021317,-0.000003 06,0.00037586,-0.00014239,0.00008587,-0.00012676,0.00009084,0.00010764 ,-0.00022797,-0.00000519,0.00005574,-0.00006163,0.30699162,-0.00621936 ,-0.00578373,0.00019390,0.00492724,-0.03428821,-0.03238394,0.00205365, 0.00250031,0.00050088,0.00099965,0.00165078,0.00018742,-0.01188046,-0. 12100176,-0.08235011,0.00415983,0.00189781,-0.00567413,0.01474886,-0.0 1698031,-0.01154394,-0.00101568,0.00048875,-0.00024052,0.00106845,-0.0 0024914,0.00081804,-0.00032552,-0.00033673,-0.00002497,0.00032374,0.00 014921,0.00028907,0.00032927,-0.00021293,0.00025183,-0.00032665,0.0001 3545,0.00013535,-0.00007794,0.00019497,-0.00048857,-0.00005388,0.00016 333,0.00006941,-0.13075385,0.26202257,-0.00187883,-0.00084559,0.001662 08,0.00011941,-0.01428717,-0.00469423,-0.00101142,-0.00053305,0.002058 54,-0.00011546,0.00047970,-0.00031054,-0.03000349,-0.05791785,-0.16159 920,0.00861193,-0.03690049,-0.03517466,0.00293604,0.00397185,0.0061896 2,-0.00003689,0.00073089,0.00096311,-0.00306719,0.00181822,0.00023786, 0.00010617,0.00045616,0.00002743,0.00006900,0.00014541,0.00022905,0.00 020737,-0.00006030,-0.00053142,-0.00016189,0.00023286,0.00025447,-0.00 013047,-0.00040788,-0.00007515,0.00013345,-0.00004008,0.00020798,0.062 25377,0.09442928,0.26165063,0.00080564,-0.00060943,0.00009675,0.000995 18,-0.00220226,-0.00069103,-0.00009158,0.00015467,0.00006234,0.0019727 3,0.00030238,0.00040720,-0.02403482,0.01359692,-0.00807523,0.00145029, -0.00264041,-0.00097086,0.00295021,0.00442673,0.00608313,0.00007111,-0 .00014827,-0.00014591,-0.00208252,0.00074356,-0.00080497,0.00166808,0. 00049484,-0.00043139,0.00020539,0.00030919,0.00024201,-0.00025720,0.00 014452,-0.00017507,0.00008061,-0.00001868,0.00007511,0.00003292,-0.000 03360,0.00008181,-0.00003704,-0.00009020,0.00009041,-0.18883384,0.1205 6656,-0.05483380,0.43622137,0.00108137,0.00066092,0.00021580,-0.001103 31,-0.00006317,0.00028114,0.00031445,-0.00042510,0.00012895,0.00144118 ,-0.00160989,0.00022233,0.03135371,-0.02289175,0.01518972,-0.00172132, 0.00237326,0.00070334,-0.00166878,-0.00365595,-0.00537349,-0.00026417, 0.00012222,-0.00007464,0.00185648,0.00001477,0.00040741,-0.00110449,-0 .00096391,-0.00031068,0.00036007,0.00022465,0.00026395,0.00030153,0.00 010532,0.00008467,-0.00008260,0.00003635,0.00008720,-0.00006809,-0.000 07233,-0.00010471,0.00007201,0.00005966,-0.00006718,0.07552933,-0.0892 8627,0.02783810,-0.04646589,0.16904118,0.00053598,-0.00028221,0.000195 09,-0.00149349,-0.00000750,-0.00012622,0.00023037,-0.00022784,-0.00005 419,0.00090271,-0.00039187,0.00009908,0.02556171,-0.00727587,0.0137863 6,0.00145269,0.00012669,0.00296079,0.00191831,-0.00494511,-0.00317488, 0.00046395,-0.00047030,0.00013975,0.00117393,-0.00086187,0.00063655,-0 .00053338,-0.00077163,-0.00031554,0.00028145,0.00018755,0.00002034,0.0 0000591,0.00010408,0.00016719,-0.00005080,-0.00004893,0.00006513,-0.00 004251,0.00000337,-0.00002350,0.00002460,0.00002855,-0.00004344,-0.046 82650,0.03264763,-0.08268504,-0.19561025,-0.14292225,0.35308029,-0.000 06909,-0.00000347,-0.00003784,0.00054142,-0.00012925,0.00037102,-0.000 04473,0.00001663,0.00002856,0.00009683,-0.00004921,-0.00016993,-0.0037 7318,0.00059906,-0.00009032,-0.00011622,-0.00017085,-0.00050042,0.0000 2905,0.00048479,0.00063191,-0.00002205,0.00009990,-0.00003610,-0.00012 358,0.00015780,-0.00018729,-0.00003944,0.00009479,0.00001423,-0.000033 44,0.00000807,0.00002564,0.00001332,0.00002808,-0.00003455,0.00000031, -0.00000574,-0.00000440,-0.00003361,-0.00004033,0.00003199,0.00002034, -0.00000577,0.00001320,-0.03136947,0.00198293,0.01716942,-0.23039935,- 0.06034653,0.21178272,0.26524391,-0.00050851,0.00020764,0.00020176,0.0 0033769,0.00009647,0.00044496,0.00009155,-0.00035665,0.00018649,-0.000 72390,-0.00076100,-0.00094496,0.00697283,0.00068037,0.00063602,-0.0000 8367,-0.00016109,0.00021336,-0.00004498,-0.00156451,-0.00110852,0.0000 6437,-0.00002329,0.00008599,0.00047080,-0.00029810,0.00013262,-0.00018 528,0.00005346,0.00007365,-0.00005540,-0.00001550,-0.00004020,-0.00000 371,-0.00006636,0.00000900,0.00000897,-0.00000341,-0.00001731,0.000037 30,0.00003186,-0.00000491,-0.00002622,0.00001074,-0.00000553,0.0248232 2,-0.00142831,-0.01907519,-0.08843363,-0.05411826,0.12487564,0.0573039 7,0.05776349,-0.00030286,0.00025061,-0.00015314,0.00110512,-0.00008756 ,0.00080365,-0.00016217,0.00017993,-0.00013503,-0.00045699,-0.00040604 ,-0.00044394,0.00039033,-0.00123467,-0.00277484,-0.00018610,0.00021424 ,0.00057590,-0.00009145,0.00012027,0.00093219,0.00010933,-0.00004309,- 0.00002943,-0.00019971,0.00012733,-0.00005651,0.00026415,0.00018916,-0 .00007247,0.00000750,0.00003527,0.00005154,-0.00007710,0.00001675,-0.0 0001454,0.00002049,-0.00000818,-0.00000508,-0.00000401,0.00003182,-0.0 0001980,-0.00002181,-0.00001778,0.00001977,-0.02569696,0.00307916,0.01 131812,0.25452746,0.10323972,-0.28484372,-0.22901470,-0.10562926,0.274 85630,0.00002081,-0.00007210,-0.00004318,-0.00078763,0.00075663,-0.000 30760,-0.00001171,-0.00005210,0.00007986,-0.00031603,-0.00029280,0.000 03286,-0.00001706,-0.00327980,0.00109165,-0.00003286,0.00017053,-0.000 12402,-0.04015591,0.00993955,-0.00614977,0.00128238,0.00131155,-0.0002 2160,0.00138868,0.00122084,0.00022034,-0.08291744,0.05882070,0.0032315 6,-0.02230874,0.01245404,-0.00479185,-0.01105458,0.01365916,-0.0107220 4,0.00079403,-0.00093572,0.00038864,0.00035772,-0.00025538,-0.00190167 ,-0.00035782,-0.00170444,0.00030312,-0.00008885,-0.00046016,-0.0003082 9,-0.00057892,0.00034159,0.00012629,0.00005285,-0.00003107,-0.00015063 ,0.43467530,0.00010551,0.00006363,0.00000680,-0.00137665,0.00113064,-0 .00027373,0.00007305,0.00000349,0.00001908,-0.00051525,-0.00038835,0.0 0001455,-0.00262498,-0.00553889,0.00012020,-0.00002265,0.00006150,-0.0 0015956,-0.02324684,0.01344469,-0.00474452,0.00009279,0.00098308,-0.00 025021,-0.00025388,0.00123886,-0.00026488,0.03155213,-0.13843334,-0.00 641171,0.02818971,-0.01937545,0.00509678,0.02359009,-0.01862790,0.0099 1839,-0.00060191,0.00132759,-0.00024824,-0.00159729,-0.00108656,0.0051 3453,0.00012062,0.00023449,-0.00135616,0.00084764,0.00024101,-0.000002 72,-0.00009494,0.00045422,0.00017789,0.00000518,-0.00006464,-0.0000612 9,0.10723873,0.37708434,0.00000834,0.00003161,-0.00000457,-0.00013040, 0.00010119,0.00005346,-0.00004545,-0.00004271,0.00002989,-0.00003762,- 0.00004252,0.00001585,-0.00026183,-0.00076214,-0.00001461,0.00036758,0 .00001349,0.00011994,-0.00614975,-0.00010131,-0.00053218,0.00036573,-0 .00019734,0.00037278,-0.00007697,0.00072107,0.00016195,-0.00286677,0.0 0309369,-0.04692153,0.01809289,-0.01023689,0.00701816,-0.03061852,0.02 137411,-0.00604586,0.00021088,-0.00086275,0.00185285,0.00001381,0.0029 7377,-0.00570802,-0.00028428,-0.00100942,0.00156104,0.00025546,0.00010 205,0.00021537,0.00011562,0.00012774,0.00006676,0.00000961,-0.00002432 ,0.00001854,0.10967093,0.05670357,0.07833293,0.00006102,0.00001877,-0. 00002473,-0.00101948,0.00087155,-0.00019875,0.00001446,-0.00001145,0.0 0005019,-0.00035086,-0.00029785,0.00003986,-0.00038378,-0.00380655,0.0 0058508,0.00007485,-0.00002448,-0.00005125,-0.00830912,0.00783976,-0.0 0423442,0.00004262,-0.00008357,0.00043925,-0.00006372,-0.00005452,-0.0 0015902,-0.05851233,-0.03093143,-0.01698834,0.00601913,-0.00356549,0.0 0096303,0.00242977,-0.00279229,0.00131510,-0.00062611,0.00002971,-0.00 056316,0.00057837,-0.00040112,0.00076136,0.00022078,0.00062118,-0.0000 7019,0.00026892,-0.00004670,-0.00005883,-0.00013825,0.00017345,0.00009 631,0.00002615,-0.00001432,-0.00005991,-0.27994420,-0.16148107,-0.0886 3928,0.33961179,-0.00000728,-0.00000489,0.00001409,0.00006843,-0.00001 597,-0.00004010,0.00001415,0.00000765,-0.00001714,0.00003294,0.0000073 3,0.00000055,0.00055751,0.00013768,0.00015191,-0.00008735,0.00002127,- 0.00005237,0.00237412,0.00098540,0.00054279,0.00012409,-0.00014558,-0. 00007882,0.00058174,0.00020291,0.00032272,-0.00486315,0.02098885,0.000 51920,0.00187455,0.00235816,0.00211380,0.00213857,-0.00030685,0.001696 46,0.00007217,0.00004273,0.00008828,0.00077585,0.00021711,0.00015774,0 .00133627,0.00081639,-0.00032539,-0.00008713,0.00012320,-0.00003213,-0 .00000208,-0.00000591,0.00005399,-0.00003004,0.00001707,0.00000361,-0. 19882975,-0.21275243,-0.07196289,0.19395640,0.18730588,0.00001345,0.00 000591,-0.00000639,-0.00020474,0.00017800,-0.00000846,-0.00000878,-0.0 0001592,0.00001677,-0.00006145,-0.00006051,-0.00000495,-0.00000461,-0. 00074208,0.00039616,0.00010531,-0.00004764,0.00007604,-0.00067125,0.00 212242,0.00011488,-0.00021839,-0.00035598,0.00018838,0.00022502,0.0002 4111,0.00000013,-0.01473100,-0.00456533,-0.00860187,0.00114143,0.00017 314,0.00096067,-0.00104046,0.00071292,-0.00007206,-0.00046819,-0.00040 750,-0.00003803,0.00018954,-0.00023386,0.00024775,-0.00057769,-0.00048 531,0.00008243,-0.00001527,0.00000217,0.00005598,-0.00004332,0.0000628 6,0.00004917,-0.00000273,-0.00000930,-0.00002751,-0.09042460,-0.063418 76,-0.03059276,0.10679772,0.06684367,0.03716367\\0.00000429,0.00000167 ,0.00000868,-0.00000976,0.00001242,-0.00000636,0.00000029,0.00000014,0 .00000302,0.00000314,-0.00000085,0.00000427,-0.00000205,-0.00001073,-0 .00001410,-0.00000085,0.00000535,0.00000239,0.00000288,-0.00000802,-0. 00000218,0.00000142,-0.00000078,0.00000022,-0.00000168,0.00000071,0.00 000105,0.00001241,0.00000004,0.00001035,0.00000260,0.00000132,-0.00000 032,0.00000566,-0.00000720,0.00000049,-0.00000153,0.00000138,-0.000000 43,0.00000350,-0.00000114,0.00000228,-0.00000044,0.00000119,-0.0000034 0,0.00000130,-0.00000244,0.00000615,-0.00000992,-0.00000435,0.00000492 ,0.00000676,0.00000490,-0.00000578,0.00001559,0.00002734,0.00000245,-0 .00003362,-0.00002097,-0.00001369\\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 2 days 9 hours 43 minutes 55.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 15:11:24 2017.