Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224585/Gau-105300.inp" -scrdir="/scratch/7224585/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 105316. 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-r033.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.77056 -2.45535 0.72804 6 1.31398 -1.51236 0.86131 1 0.9304 -1.01265 1.75701 1 2.3693 -1.74362 1.02906 6 1.16032 -0.63578 -0.38022 1 1.63169 -1.13558 -1.23851 6 -0.29089 -0.31846 -0.7801 1 -0.75435 -1.27498 -1.04898 1 -0.28454 0.30803 -1.68087 6 -1.17906 0.33624 0.2836 1 -1.14523 -0.222 1.22303 6 -0.9656 1.82395 0.51199 1 -1.08154 2.38112 -0.42449 1 0.04633 1.99768 0.88746 1 -1.68759 2.20897 1.23976 8 1.80829 0.63997 -0.21456 8 3.23893 0.39126 -0.06958 1 3.57326 0.88719 -0.83873 8 -2.58752 0.22413 -0.17264 8 -3.0348 -1.01791 -0.11977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.0933 estimate D2E/DX2 ! ! R4 R(2,5) 1.5275 estimate D2E/DX2 ! ! R5 R(5,6) 1.0994 estimate D2E/DX2 ! ! R6 R(5,7) 1.5384 estimate D2E/DX2 ! ! R7 R(5,16) 1.4404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0964 estimate D2E/DX2 ! ! R9 R(7,9) 1.0972 estimate D2E/DX2 ! ! R10 R(7,10) 1.5326 estimate D2E/DX2 ! ! R11 R(10,11) 1.0933 estimate D2E/DX2 ! ! R12 R(10,12) 1.5202 estimate D2E/DX2 ! ! R13 R(10,19) 1.4847 estimate D2E/DX2 ! ! R14 R(12,13) 1.0958 estimate D2E/DX2 ! ! R15 R(12,14) 1.0932 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4593 estimate D2E/DX2 ! ! R18 R(17,18) 0.9743 estimate D2E/DX2 ! ! R19 R(19,20) 1.3212 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5585 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.3676 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1737 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.0077 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.574 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.0708 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3003 estimate D2E/DX2 ! ! A8 A(2,5,7) 115.1207 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.6855 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.1759 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.4308 estimate D2E/DX2 ! ! A12 A(7,5,16) 105.7569 estimate D2E/DX2 ! ! A13 A(5,7,8) 106.4129 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.0087 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.0255 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.4123 estimate D2E/DX2 ! ! A17 A(8,7,10) 107.3328 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.2216 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.1192 estimate D2E/DX2 ! ! A20 A(7,10,12) 116.1635 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.7109 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.485 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.7643 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.6704 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.7528 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.6996 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.5694 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.0977 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.6281 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.0354 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5468 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.859 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3236 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.0716 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 56.5775 estimate D2E/DX2 ! ! D3 D(1,2,5,16) 177.1892 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.2717 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -64.0792 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 56.5326 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.3778 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 176.0268 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -63.3614 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -64.1458 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -179.7039 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 55.7814 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 57.6579 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -57.9001 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 177.5852 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 172.0508 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 56.4927 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -68.022 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 63.9879 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -55.8577 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -170.0748 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -51.1204 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 77.7239 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -165.3337 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 68.3173 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -162.8385 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -45.896 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -175.5276 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -46.6834 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 70.2591 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 55.8758 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -63.367 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 176.3429 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -175.4577 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 65.2995 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -54.9906 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -62.7427 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 178.0144 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 57.7243 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 70.568 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -47.8118 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -165.2326 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 119.5123 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.770562 -2.455345 0.728037 2 6 0 1.313978 -1.512357 0.861313 3 1 0 0.930398 -1.012647 1.757012 4 1 0 2.369298 -1.743619 1.029059 5 6 0 1.160319 -0.635784 -0.380219 6 1 0 1.631685 -1.135576 -1.238506 7 6 0 -0.290887 -0.318455 -0.780095 8 1 0 -0.754350 -1.274976 -1.048981 9 1 0 -0.284538 0.308034 -1.680873 10 6 0 -1.179061 0.336237 0.283604 11 1 0 -1.145226 -0.222001 1.223025 12 6 0 -0.965597 1.823949 0.511986 13 1 0 -1.081536 2.381121 -0.424489 14 1 0 0.046332 1.997677 0.887460 15 1 0 -1.687593 2.208967 1.239763 16 8 0 1.808289 0.639970 -0.214555 17 8 0 3.238930 0.391260 -0.069579 18 1 0 3.573262 0.887193 -0.838729 19 8 0 -2.587519 0.224131 -0.172638 20 8 0 -3.034801 -1.017908 -0.119766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096490 0.000000 3 H 1.779246 1.095044 0.000000 4 H 1.775704 1.093307 1.770500 0.000000 5 C 2.165859 1.527545 2.182349 2.162173 0.000000 6 H 2.520043 2.156882 3.078968 2.460821 1.099379 7 C 2.822665 2.587511 2.900061 3.518624 1.538375 8 H 2.622293 2.825518 3.283411 3.780880 2.126445 9 H 3.814754 3.511664 3.878056 4.312291 2.161043 10 C 3.433873 3.156943 2.905209 4.179995 2.618814 11 H 2.983803 2.800632 2.284399 3.834687 2.838511 12 C 4.623125 4.055790 3.631964 4.910848 3.371325 13 H 5.305656 4.748784 4.508269 5.570865 3.758935 14 H 4.514347 3.732017 3.255725 4.406077 3.127794 15 H 5.297188 4.795926 4.183326 5.667953 4.339073 16 O 3.397989 2.456491 2.718255 2.746416 1.440437 17 O 3.851258 2.862823 3.261397 2.553620 2.339218 18 H 4.634916 3.708416 4.163171 3.443738 2.889980 19 O 4.389478 4.393873 4.198679 5.466823 3.850822 20 O 4.155212 4.485407 4.386927 5.572319 4.220532 6 7 8 9 10 6 H 0.000000 7 C 2.138717 0.000000 8 H 2.397606 1.096371 0.000000 9 H 2.439592 1.097237 1.768030 0.000000 10 C 3.518998 1.532622 2.133581 2.158735 0.000000 11 H 3.821647 2.179837 2.534473 3.074792 1.093291 12 C 4.309163 2.591255 3.476288 2.751449 1.520201 13 H 4.515678 2.835365 3.723451 2.551744 2.166208 14 H 4.104918 2.873834 3.886020 3.092039 2.150956 15 H 5.324039 3.523986 4.271668 3.756624 2.163322 16 O 2.057238 2.375911 3.306116 2.576858 3.043793 17 O 2.506163 3.669896 4.436424 3.875309 4.432427 18 H 2.832161 4.048293 4.842252 3.990896 4.914037 19 O 4.559228 2.436785 2.525036 2.754185 1.484749 20 O 4.800158 2.907634 2.475880 3.429158 2.332421 11 12 13 14 15 11 H 0.000000 12 C 2.173420 0.000000 13 H 3.081331 1.095841 0.000000 14 H 2.541532 1.093235 1.772096 0.000000 15 H 2.490793 1.095069 1.779516 1.781925 0.000000 16 O 3.396010 3.102275 3.380350 2.482398 4.098534 17 O 4.611696 4.479828 4.769899 3.699889 5.411937 18 H 5.267378 4.827337 4.906176 4.080703 5.808942 19 O 2.055996 2.378815 2.642730 3.347603 2.596982 20 O 2.450928 3.571676 3.932111 4.427374 3.751801 16 17 18 19 20 16 O 0.000000 17 O 1.459318 0.000000 18 H 1.888344 0.974330 0.000000 19 O 4.415632 5.829757 6.232058 0.000000 20 O 5.119870 6.430239 6.914681 1.321180 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.770562 -2.455345 0.728037 2 6 0 1.313978 -1.512357 0.861313 3 1 0 0.930398 -1.012647 1.757012 4 1 0 2.369298 -1.743619 1.029059 5 6 0 1.160319 -0.635784 -0.380219 6 1 0 1.631685 -1.135576 -1.238506 7 6 0 -0.290887 -0.318455 -0.780095 8 1 0 -0.754350 -1.274976 -1.048981 9 1 0 -0.284538 0.308034 -1.680873 10 6 0 -1.179061 0.336237 0.283604 11 1 0 -1.145226 -0.222001 1.223025 12 6 0 -0.965597 1.823949 0.511986 13 1 0 -1.081536 2.381121 -0.424489 14 1 0 0.046332 1.997677 0.887460 15 1 0 -1.687593 2.208967 1.239763 16 8 0 1.808289 0.639970 -0.214555 17 8 0 3.238930 0.391260 -0.069579 18 1 0 3.573262 0.887193 -0.838729 19 8 0 -2.587519 0.224131 -0.172638 20 8 0 -3.034801 -1.017908 -0.119766 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0061712 0.8317734 0.7232966 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 490.3563938337 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 = 490.3444057777 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.77D-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) = -497.862293028 A.U. after 20 cycles NFock= 20 Conv=0.22D-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 -- -19.36946 -19.32307 -19.32256 -19.32033 -10.36221 Alpha occ. eigenvalues -- -10.35984 -10.30669 -10.28922 -10.28574 -1.29010 Alpha occ. eigenvalues -- -1.22855 -1.03049 -0.98768 -0.88890 -0.84537 Alpha occ. eigenvalues -- -0.80434 -0.72758 -0.67689 -0.63052 -0.61629 Alpha occ. eigenvalues -- -0.60069 -0.58125 -0.56304 -0.56108 -0.52679 Alpha occ. eigenvalues -- -0.51276 -0.49691 -0.48986 -0.48387 -0.46805 Alpha occ. eigenvalues -- -0.45144 -0.43974 -0.43025 -0.40696 -0.36912 Alpha occ. eigenvalues -- -0.36627 -0.36123 Alpha virt. eigenvalues -- 0.02640 0.03617 0.03812 0.04009 0.05353 Alpha virt. eigenvalues -- 0.05500 0.05886 0.06176 0.06823 0.07792 Alpha virt. eigenvalues -- 0.08186 0.08425 0.10124 0.10956 0.11365 Alpha virt. eigenvalues -- 0.11562 0.11868 0.12314 0.12880 0.13299 Alpha virt. eigenvalues -- 0.13725 0.13953 0.14071 0.14722 0.14855 Alpha virt. eigenvalues -- 0.15331 0.15647 0.16130 0.17127 0.17338 Alpha virt. eigenvalues -- 0.17380 0.18831 0.19051 0.19652 0.20279 Alpha virt. eigenvalues -- 0.20577 0.21458 0.21993 0.22379 0.22725 Alpha virt. eigenvalues -- 0.23295 0.23930 0.24149 0.24998 0.25747 Alpha virt. eigenvalues -- 0.26167 0.26299 0.27096 0.27416 0.27673 Alpha virt. eigenvalues -- 0.28152 0.28498 0.29327 0.29736 0.30645 Alpha virt. eigenvalues -- 0.30728 0.31328 0.31564 0.32196 0.32834 Alpha virt. eigenvalues -- 0.33293 0.33845 0.34761 0.35424 0.35517 Alpha virt. eigenvalues -- 0.36279 0.36406 0.36882 0.37584 0.37853 Alpha virt. eigenvalues -- 0.38658 0.39231 0.39443 0.39704 0.39946 Alpha virt. eigenvalues -- 0.40600 0.40963 0.41261 0.41773 0.41996 Alpha virt. eigenvalues -- 0.42838 0.43451 0.43550 0.44164 0.44536 Alpha virt. eigenvalues -- 0.45088 0.46026 0.46060 0.46783 0.47458 Alpha virt. eigenvalues -- 0.48089 0.48590 0.48993 0.49502 0.50055 Alpha virt. eigenvalues -- 0.50543 0.51168 0.51764 0.52671 0.52695 Alpha virt. eigenvalues -- 0.53515 0.54118 0.54547 0.55378 0.55717 Alpha virt. eigenvalues -- 0.56186 0.56729 0.57208 0.58049 0.58639 Alpha virt. eigenvalues -- 0.59550 0.60312 0.60661 0.61642 0.62117 Alpha virt. eigenvalues -- 0.62527 0.63185 0.63513 0.64025 0.64876 Alpha virt. eigenvalues -- 0.65751 0.66377 0.67004 0.67983 0.68629 Alpha virt. eigenvalues -- 0.69938 0.70719 0.71358 0.72264 0.72968 Alpha virt. eigenvalues -- 0.73344 0.74333 0.74981 0.75983 0.76401 Alpha virt. eigenvalues -- 0.77295 0.77535 0.78809 0.79080 0.79393 Alpha virt. eigenvalues -- 0.79786 0.80718 0.81480 0.82679 0.83082 Alpha virt. eigenvalues -- 0.83893 0.84505 0.84715 0.85116 0.86068 Alpha virt. eigenvalues -- 0.86554 0.87122 0.87188 0.88242 0.88920 Alpha virt. eigenvalues -- 0.89363 0.90076 0.90647 0.90850 0.91254 Alpha virt. eigenvalues -- 0.91741 0.92917 0.93278 0.93593 0.94427 Alpha virt. eigenvalues -- 0.95297 0.96336 0.96734 0.96825 0.97763 Alpha virt. eigenvalues -- 0.97904 0.98511 0.99762 1.00266 1.00587 Alpha virt. eigenvalues -- 1.01083 1.01523 1.02277 1.03503 1.03632 Alpha virt. eigenvalues -- 1.03891 1.04454 1.05373 1.05490 1.06308 Alpha virt. eigenvalues -- 1.07328 1.08564 1.09278 1.10093 1.10901 Alpha virt. eigenvalues -- 1.11076 1.11837 1.12663 1.13073 1.14140 Alpha virt. eigenvalues -- 1.14460 1.15013 1.16553 1.17913 1.18085 Alpha virt. eigenvalues -- 1.18297 1.19873 1.20315 1.21199 1.21409 Alpha virt. eigenvalues -- 1.21479 1.23357 1.24308 1.25196 1.26025 Alpha virt. eigenvalues -- 1.26765 1.27693 1.28624 1.28803 1.29424 Alpha virt. eigenvalues -- 1.30483 1.31508 1.33183 1.33461 1.33969 Alpha virt. eigenvalues -- 1.35123 1.35951 1.36817 1.37689 1.38580 Alpha virt. eigenvalues -- 1.39228 1.39939 1.40339 1.41592 1.42416 Alpha virt. eigenvalues -- 1.42871 1.43434 1.44337 1.45289 1.45701 Alpha virt. eigenvalues -- 1.46738 1.47205 1.48610 1.49543 1.50426 Alpha virt. eigenvalues -- 1.50806 1.51295 1.52748 1.53676 1.54043 Alpha virt. eigenvalues -- 1.54791 1.55347 1.56562 1.56725 1.57648 Alpha virt. eigenvalues -- 1.58272 1.58763 1.59913 1.60730 1.61351 Alpha virt. eigenvalues -- 1.61713 1.61812 1.63135 1.63980 1.64530 Alpha virt. eigenvalues -- 1.65553 1.66110 1.67501 1.67893 1.68470 Alpha virt. eigenvalues -- 1.68952 1.69924 1.71376 1.71796 1.72014 Alpha virt. eigenvalues -- 1.73755 1.74281 1.74796 1.75236 1.76126 Alpha virt. eigenvalues -- 1.76832 1.78890 1.79090 1.80176 1.80370 Alpha virt. eigenvalues -- 1.81428 1.82135 1.82904 1.84338 1.84553 Alpha virt. eigenvalues -- 1.85894 1.86282 1.87100 1.88178 1.89866 Alpha virt. eigenvalues -- 1.90500 1.91420 1.92017 1.93714 1.94476 Alpha virt. eigenvalues -- 1.95081 1.96103 1.96918 1.97281 1.99102 Alpha virt. eigenvalues -- 1.99413 2.01266 2.01502 2.02682 2.04230 Alpha virt. eigenvalues -- 2.06239 2.06906 2.07843 2.08800 2.10126 Alpha virt. eigenvalues -- 2.10918 2.11384 2.11720 2.12718 2.13477 Alpha virt. eigenvalues -- 2.14306 2.15522 2.16337 2.17629 2.18189 Alpha virt. eigenvalues -- 2.19950 2.21275 2.21864 2.22312 2.23732 Alpha virt. eigenvalues -- 2.25330 2.25905 2.27266 2.28699 2.29082 Alpha virt. eigenvalues -- 2.31539 2.31746 2.32238 2.32479 2.34071 Alpha virt. eigenvalues -- 2.36336 2.37519 2.38411 2.38751 2.40792 Alpha virt. eigenvalues -- 2.42510 2.42995 2.44811 2.45216 2.46620 Alpha virt. eigenvalues -- 2.47249 2.49056 2.51336 2.51944 2.54850 Alpha virt. eigenvalues -- 2.56217 2.57769 2.60570 2.60642 2.61992 Alpha virt. eigenvalues -- 2.63787 2.65265 2.67529 2.68933 2.69394 Alpha virt. eigenvalues -- 2.71054 2.73333 2.75868 2.77030 2.79613 Alpha virt. eigenvalues -- 2.80814 2.81583 2.82755 2.84539 2.86779 Alpha virt. eigenvalues -- 2.89454 2.91167 2.93905 2.95570 2.97264 Alpha virt. eigenvalues -- 2.99758 3.01572 3.01843 3.04340 3.07070 Alpha virt. eigenvalues -- 3.08806 3.13333 3.14569 3.17238 3.18472 Alpha virt. eigenvalues -- 3.19785 3.21695 3.25124 3.27575 3.27813 Alpha virt. eigenvalues -- 3.27944 3.29975 3.31275 3.33214 3.34456 Alpha virt. eigenvalues -- 3.35400 3.36383 3.37150 3.40424 3.42552 Alpha virt. eigenvalues -- 3.44377 3.45623 3.47249 3.48519 3.48910 Alpha virt. eigenvalues -- 3.50985 3.51140 3.51720 3.54336 3.54925 Alpha virt. eigenvalues -- 3.56325 3.58183 3.58376 3.59942 3.61215 Alpha virt. eigenvalues -- 3.62510 3.62949 3.64063 3.65756 3.66660 Alpha virt. eigenvalues -- 3.67436 3.69368 3.71085 3.72872 3.74325 Alpha virt. eigenvalues -- 3.75651 3.76880 3.77670 3.77882 3.78825 Alpha virt. eigenvalues -- 3.79342 3.81121 3.81836 3.83006 3.83468 Alpha virt. eigenvalues -- 3.85929 3.88625 3.90026 3.90976 3.92053 Alpha virt. eigenvalues -- 3.92949 3.94405 3.96725 3.97711 3.98688 Alpha virt. eigenvalues -- 4.00148 4.02468 4.02973 4.04352 4.04798 Alpha virt. eigenvalues -- 4.05897 4.07695 4.09829 4.10510 4.11679 Alpha virt. eigenvalues -- 4.12495 4.12940 4.14512 4.15198 4.17174 Alpha virt. eigenvalues -- 4.18275 4.18662 4.20943 4.22989 4.24784 Alpha virt. eigenvalues -- 4.25333 4.28199 4.30918 4.32904 4.33844 Alpha virt. eigenvalues -- 4.34223 4.36658 4.37889 4.39452 4.40077 Alpha virt. eigenvalues -- 4.41255 4.43090 4.44441 4.45461 4.47409 Alpha virt. eigenvalues -- 4.48982 4.49641 4.51525 4.53988 4.55857 Alpha virt. eigenvalues -- 4.57515 4.58518 4.61215 4.62948 4.63636 Alpha virt. eigenvalues -- 4.63894 4.65926 4.66554 4.68562 4.70183 Alpha virt. eigenvalues -- 4.71081 4.72694 4.73988 4.74901 4.77707 Alpha virt. eigenvalues -- 4.79393 4.79909 4.82255 4.82954 4.84692 Alpha virt. eigenvalues -- 4.88750 4.90322 4.91865 4.95202 4.96340 Alpha virt. eigenvalues -- 4.97561 5.00009 5.00620 5.01380 5.01890 Alpha virt. eigenvalues -- 5.04033 5.05490 5.06931 5.09090 5.10922 Alpha virt. eigenvalues -- 5.11689 5.13051 5.16001 5.16629 5.18118 Alpha virt. eigenvalues -- 5.19434 5.20793 5.22476 5.23139 5.24075 Alpha virt. eigenvalues -- 5.27347 5.28433 5.30044 5.30752 5.31913 Alpha virt. eigenvalues -- 5.34739 5.35630 5.39426 5.40375 5.44845 Alpha virt. eigenvalues -- 5.47938 5.50321 5.52436 5.53975 5.56557 Alpha virt. eigenvalues -- 5.58159 5.61175 5.62109 5.65191 5.65788 Alpha virt. eigenvalues -- 5.70218 5.77639 5.80044 5.84382 5.85756 Alpha virt. eigenvalues -- 5.86479 5.90208 5.93166 5.95058 5.95669 Alpha virt. eigenvalues -- 5.97119 5.97757 6.01066 6.06011 6.07199 Alpha virt. eigenvalues -- 6.12947 6.20195 6.20818 6.24486 6.27675 Alpha virt. eigenvalues -- 6.27802 6.31812 6.34427 6.40324 6.41920 Alpha virt. eigenvalues -- 6.44553 6.46905 6.48985 6.50893 6.55242 Alpha virt. eigenvalues -- 6.58119 6.58775 6.60112 6.61437 6.64308 Alpha virt. eigenvalues -- 6.65478 6.69107 6.69260 6.70906 6.75882 Alpha virt. eigenvalues -- 6.77080 6.78580 6.80058 6.85988 6.87355 Alpha virt. eigenvalues -- 6.90688 6.92815 6.94513 6.95664 6.99379 Alpha virt. eigenvalues -- 7.02616 7.07788 7.10870 7.12647 7.15523 Alpha virt. eigenvalues -- 7.16879 7.20527 7.22503 7.26643 7.32813 Alpha virt. eigenvalues -- 7.34382 7.42990 7.45234 7.56619 7.67340 Alpha virt. eigenvalues -- 7.78291 7.79366 7.93225 8.12036 8.29963 Alpha virt. eigenvalues -- 8.32165 13.28963 14.68218 14.89346 15.36261 Alpha virt. eigenvalues -- 17.17273 17.25898 17.42408 18.14173 18.83782 Beta occ. eigenvalues -- -19.36061 -19.32256 -19.32034 -19.30617 -10.36255 Beta occ. eigenvalues -- -10.35984 -10.30646 -10.28921 -10.28574 -1.26132 Beta occ. eigenvalues -- -1.22855 -1.03028 -0.96133 -0.88085 -0.83597 Beta occ. eigenvalues -- -0.80368 -0.72448 -0.67276 -0.62836 -0.60483 Beta occ. eigenvalues -- -0.59524 -0.56038 -0.55932 -0.54431 -0.51578 Beta occ. eigenvalues -- -0.49994 -0.49190 -0.48287 -0.47664 -0.46499 Beta occ. eigenvalues -- -0.44960 -0.43829 -0.41608 -0.40655 -0.36219 Beta occ. eigenvalues -- -0.34933 Beta virt. eigenvalues -- -0.03410 0.02643 0.03640 0.03822 0.04028 Beta virt. eigenvalues -- 0.05382 0.05529 0.05905 0.06226 0.06910 Beta virt. eigenvalues -- 0.07809 0.08229 0.08513 0.10159 0.10975 Beta virt. eigenvalues -- 0.11392 0.11594 0.11892 0.12362 0.12907 Beta virt. eigenvalues -- 0.13341 0.13754 0.14028 0.14159 0.14780 Beta virt. eigenvalues -- 0.15073 0.15500 0.15675 0.16210 0.17161 Beta virt. eigenvalues -- 0.17372 0.17414 0.18844 0.19095 0.19722 Beta virt. eigenvalues -- 0.20313 0.20765 0.21599 0.22252 0.22652 Beta virt. eigenvalues -- 0.22966 0.23539 0.23996 0.24156 0.25133 Beta virt. eigenvalues -- 0.25825 0.26314 0.26603 0.27110 0.27548 Beta virt. eigenvalues -- 0.27792 0.28282 0.28647 0.29348 0.29749 Beta virt. eigenvalues -- 0.30688 0.30774 0.31406 0.31686 0.32267 Beta virt. eigenvalues -- 0.32845 0.33314 0.33916 0.34781 0.35439 Beta virt. eigenvalues -- 0.35535 0.36293 0.36433 0.36889 0.37615 Beta virt. eigenvalues -- 0.37862 0.38680 0.39252 0.39513 0.39746 Beta virt. eigenvalues -- 0.39942 0.40647 0.40963 0.41296 0.41823 Beta virt. eigenvalues -- 0.42037 0.42868 0.43461 0.43567 0.44218 Beta virt. eigenvalues -- 0.44565 0.45123 0.46058 0.46062 0.46801 Beta virt. eigenvalues -- 0.47486 0.48115 0.48633 0.49016 0.49523 Beta virt. eigenvalues -- 0.50081 0.50560 0.51183 0.51782 0.52675 Beta virt. eigenvalues -- 0.52714 0.53533 0.54126 0.54593 0.55391 Beta virt. eigenvalues -- 0.55742 0.56232 0.56758 0.57238 0.58141 Beta virt. eigenvalues -- 0.58650 0.59583 0.60337 0.60683 0.61660 Beta virt. eigenvalues -- 0.62180 0.62603 0.63215 0.63596 0.64052 Beta virt. eigenvalues -- 0.64930 0.65863 0.66438 0.67040 0.68038 Beta virt. eigenvalues -- 0.68662 0.69981 0.70743 0.71442 0.72315 Beta virt. eigenvalues -- 0.72985 0.73624 0.74438 0.75018 0.76047 Beta virt. eigenvalues -- 0.76447 0.77440 0.77681 0.79085 0.79280 Beta virt. eigenvalues -- 0.79497 0.79838 0.80857 0.81551 0.82746 Beta virt. eigenvalues -- 0.83143 0.84049 0.84520 0.84815 0.85173 Beta virt. eigenvalues -- 0.86256 0.86645 0.87155 0.87267 0.88346 Beta virt. eigenvalues -- 0.88960 0.89434 0.90120 0.90721 0.90934 Beta virt. eigenvalues -- 0.91286 0.91816 0.93052 0.93398 0.93642 Beta virt. eigenvalues -- 0.94470 0.95393 0.96370 0.96766 0.96865 Beta virt. eigenvalues -- 0.97875 0.97926 0.98691 0.99776 1.00317 Beta virt. eigenvalues -- 1.00654 1.01144 1.01609 1.02303 1.03609 Beta virt. eigenvalues -- 1.03688 1.03966 1.04536 1.05435 1.05574 Beta virt. eigenvalues -- 1.06434 1.07432 1.08633 1.09348 1.10150 Beta virt. eigenvalues -- 1.10935 1.11099 1.11859 1.12735 1.13225 Beta virt. eigenvalues -- 1.14167 1.14492 1.15082 1.16614 1.17935 Beta virt. eigenvalues -- 1.18181 1.18337 1.19885 1.20419 1.21323 Beta virt. eigenvalues -- 1.21483 1.21606 1.23374 1.24324 1.25261 Beta virt. eigenvalues -- 1.26054 1.26852 1.27698 1.28658 1.28810 Beta virt. eigenvalues -- 1.29471 1.30523 1.31568 1.33205 1.33557 Beta virt. eigenvalues -- 1.34018 1.35421 1.36093 1.36897 1.37788 Beta virt. eigenvalues -- 1.38685 1.39278 1.40102 1.40417 1.41606 Beta virt. eigenvalues -- 1.42455 1.43048 1.43488 1.44414 1.45353 Beta virt. eigenvalues -- 1.45725 1.46777 1.47259 1.48667 1.49600 Beta virt. eigenvalues -- 1.50535 1.50894 1.51535 1.52803 1.53743 Beta virt. eigenvalues -- 1.54093 1.54846 1.55385 1.56664 1.56845 Beta virt. eigenvalues -- 1.57722 1.58386 1.58790 1.59953 1.60772 Beta virt. eigenvalues -- 1.61396 1.61786 1.61866 1.63170 1.64028 Beta virt. eigenvalues -- 1.64573 1.65654 1.66182 1.67552 1.67938 Beta virt. eigenvalues -- 1.68588 1.69007 1.69965 1.71403 1.71891 Beta virt. eigenvalues -- 1.72040 1.73867 1.74361 1.74855 1.75361 Beta virt. eigenvalues -- 1.76184 1.76872 1.78975 1.79160 1.80205 Beta virt. eigenvalues -- 1.80437 1.81470 1.82234 1.82973 1.84405 Beta virt. eigenvalues -- 1.84590 1.85944 1.86375 1.87240 1.88249 Beta virt. eigenvalues -- 1.89918 1.90559 1.91552 1.92153 1.93754 Beta virt. eigenvalues -- 1.94494 1.95388 1.96373 1.96998 1.97343 Beta virt. eigenvalues -- 1.99494 1.99513 2.01585 2.01665 2.02796 Beta virt. eigenvalues -- 2.04584 2.06465 2.07048 2.08124 2.09016 Beta virt. eigenvalues -- 2.10707 2.11096 2.11802 2.11934 2.12958 Beta virt. eigenvalues -- 2.14071 2.14758 2.16081 2.16822 2.18025 Beta virt. eigenvalues -- 2.18414 2.20146 2.21708 2.22105 2.22549 Beta virt. eigenvalues -- 2.24001 2.25677 2.26773 2.27574 2.28993 Beta virt. eigenvalues -- 2.29199 2.31693 2.31985 2.32484 2.32685 Beta virt. eigenvalues -- 2.34205 2.36499 2.37697 2.38540 2.38984 Beta virt. eigenvalues -- 2.41033 2.42822 2.43216 2.44974 2.45604 Beta virt. eigenvalues -- 2.46775 2.47538 2.49276 2.51478 2.52125 Beta virt. eigenvalues -- 2.54974 2.56404 2.58039 2.60737 2.60922 Beta virt. eigenvalues -- 2.62423 2.64104 2.65423 2.67713 2.69176 Beta virt. eigenvalues -- 2.69638 2.71387 2.73509 2.75997 2.77175 Beta virt. eigenvalues -- 2.79923 2.80914 2.82020 2.83014 2.84718 Beta virt. eigenvalues -- 2.86891 2.89679 2.91443 2.94125 2.95676 Beta virt. eigenvalues -- 2.97474 3.00011 3.01944 3.02099 3.04599 Beta virt. eigenvalues -- 3.07495 3.08935 3.13412 3.14652 3.17293 Beta virt. eigenvalues -- 3.18605 3.19920 3.22255 3.25503 3.27755 Beta virt. eigenvalues -- 3.27949 3.28436 3.30793 3.31315 3.33328 Beta virt. eigenvalues -- 3.34767 3.35426 3.36559 3.37371 3.40690 Beta virt. eigenvalues -- 3.42661 3.44409 3.45709 3.47366 3.48571 Beta virt. eigenvalues -- 3.48951 3.51084 3.51221 3.51769 3.54360 Beta virt. eigenvalues -- 3.55026 3.56372 3.58228 3.58427 3.59957 Beta virt. eigenvalues -- 3.61246 3.62544 3.62988 3.64095 3.65825 Beta virt. eigenvalues -- 3.66690 3.67454 3.69416 3.71137 3.72900 Beta virt. eigenvalues -- 3.74346 3.75678 3.76929 3.77751 3.77928 Beta virt. eigenvalues -- 3.78853 3.79377 3.81177 3.81874 3.83058 Beta virt. eigenvalues -- 3.83492 3.86040 3.88755 3.90082 3.91088 Beta virt. eigenvalues -- 3.92187 3.93013 3.94449 3.96788 3.97757 Beta virt. eigenvalues -- 3.98767 4.00233 4.02545 4.02998 4.04439 Beta virt. eigenvalues -- 4.04828 4.05976 4.07747 4.09957 4.10558 Beta virt. eigenvalues -- 4.11704 4.12538 4.13004 4.14592 4.15312 Beta virt. eigenvalues -- 4.17352 4.18389 4.18795 4.21248 4.23155 Beta virt. eigenvalues -- 4.24825 4.25446 4.28357 4.31088 4.33157 Beta virt. eigenvalues -- 4.33907 4.34684 4.37455 4.37968 4.39779 Beta virt. eigenvalues -- 4.40599 4.41602 4.43209 4.45133 4.45557 Beta virt. eigenvalues -- 4.47600 4.49056 4.50871 4.51602 4.54117 Beta virt. eigenvalues -- 4.56071 4.57594 4.58705 4.61334 4.63078 Beta virt. eigenvalues -- 4.63705 4.64079 4.66126 4.66930 4.68657 Beta virt. eigenvalues -- 4.70297 4.71322 4.72819 4.74596 4.75317 Beta virt. eigenvalues -- 4.78228 4.79760 4.80207 4.82350 4.83052 Beta virt. eigenvalues -- 4.84933 4.88897 4.90463 4.91923 4.95287 Beta virt. eigenvalues -- 4.96376 4.97693 5.00065 5.00660 5.01470 Beta virt. eigenvalues -- 5.01971 5.04086 5.05516 5.06983 5.09149 Beta virt. eigenvalues -- 5.10994 5.11730 5.13093 5.16035 5.16659 Beta virt. eigenvalues -- 5.18221 5.19498 5.20825 5.22525 5.23161 Beta virt. eigenvalues -- 5.24116 5.27412 5.28473 5.30093 5.30768 Beta virt. eigenvalues -- 5.32027 5.34811 5.35663 5.39469 5.40409 Beta virt. eigenvalues -- 5.44885 5.48006 5.50369 5.52477 5.54028 Beta virt. eigenvalues -- 5.56723 5.58199 5.61264 5.62145 5.65250 Beta virt. eigenvalues -- 5.65859 5.70751 5.77921 5.80218 5.84500 Beta virt. eigenvalues -- 5.86377 5.86653 5.90475 5.93549 5.95487 Beta virt. eigenvalues -- 5.95786 5.97961 5.98814 6.01783 6.06354 Beta virt. eigenvalues -- 6.07515 6.12980 6.21691 6.23996 6.27585 Beta virt. eigenvalues -- 6.27868 6.29631 6.33252 6.34563 6.40448 Beta virt. eigenvalues -- 6.42164 6.44804 6.47401 6.50688 6.53421 Beta virt. eigenvalues -- 6.55769 6.58226 6.59640 6.60436 6.62890 Beta virt. eigenvalues -- 6.66074 6.66447 6.69386 6.69624 6.71812 Beta virt. eigenvalues -- 6.75970 6.80093 6.82401 6.83690 6.86389 Beta virt. eigenvalues -- 6.87670 6.91887 6.92898 6.95473 6.99293 Beta virt. eigenvalues -- 7.01685 7.02695 7.07798 7.12171 7.15059 Beta virt. eigenvalues -- 7.16548 7.17970 7.21506 7.22629 7.29380 Beta virt. eigenvalues -- 7.33004 7.35805 7.43654 7.47672 7.56667 Beta virt. eigenvalues -- 7.67351 7.78909 7.79780 7.94434 8.12045 Beta virt. eigenvalues -- 8.30881 8.32236 13.31909 14.68872 14.90105 Beta virt. eigenvalues -- 15.36263 17.17281 17.25893 17.42413 18.14174 Beta virt. eigenvalues -- 18.83792 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.376849 0.376200 -0.020306 -0.024832 0.013215 -0.000450 2 C 0.376200 6.087675 0.345713 0.442810 -0.113094 -0.176465 3 H -0.020306 0.345713 0.461459 -0.033344 -0.043671 -0.004955 4 H -0.024832 0.442810 -0.033344 0.493813 -0.034772 -0.058210 5 C 0.013215 -0.113094 -0.043671 -0.034772 5.702787 0.480871 6 H -0.000450 -0.176465 -0.004955 -0.058210 0.480871 0.725229 7 C 0.004970 0.038655 -0.009902 -0.020645 -0.202562 -0.138158 8 H -0.003405 0.020219 -0.003252 0.005910 -0.034357 -0.025029 9 H 0.004440 0.037626 0.009990 0.002601 -0.226455 -0.115173 10 C -0.008650 -0.103789 -0.019637 0.016767 0.143246 0.008651 11 H -0.000380 0.018520 -0.005897 0.005110 0.016555 -0.001576 12 C 0.002204 -0.003204 -0.006878 -0.002224 -0.016271 0.012281 13 H 0.000123 -0.001823 -0.001020 0.000220 0.018995 0.001045 14 H 0.000174 0.004744 0.000417 0.000386 -0.011299 -0.002155 15 H -0.000150 -0.002315 -0.000364 -0.000391 0.000942 0.001342 16 O 0.002022 0.093849 0.024068 0.003756 -0.128677 -0.050788 17 O 0.007766 -0.003594 -0.002714 -0.038633 -0.097052 0.015291 18 H -0.001094 -0.002788 0.000292 0.001641 -0.012864 0.019872 19 O 0.000296 0.003729 0.002941 -0.000419 -0.009007 -0.001331 20 O 0.000964 0.001508 -0.001722 -0.001489 0.005399 0.006312 7 8 9 10 11 12 1 H 0.004970 -0.003405 0.004440 -0.008650 -0.000380 0.002204 2 C 0.038655 0.020219 0.037626 -0.103789 0.018520 -0.003204 3 H -0.009902 -0.003252 0.009990 -0.019637 -0.005897 -0.006878 4 H -0.020645 0.005910 0.002601 0.016767 0.005110 -0.002224 5 C -0.202562 -0.034357 -0.226455 0.143246 0.016555 -0.016271 6 H -0.138158 -0.025029 -0.115173 0.008651 -0.001576 0.012281 7 C 6.020219 0.433902 0.468443 -0.154394 -0.039720 -0.008436 8 H 0.433902 0.435385 -0.011202 -0.045464 -0.000780 0.010030 9 H 0.468443 -0.011202 0.786749 -0.155651 0.010700 -0.075957 10 C -0.154394 -0.045464 -0.155651 5.950022 0.223042 -0.100498 11 H -0.039720 -0.000780 0.010700 0.223042 0.590124 -0.075165 12 C -0.008436 0.010030 -0.075957 -0.100498 -0.075165 6.095268 13 H -0.043616 0.002684 -0.034830 -0.019738 -0.013551 0.423934 14 H 0.001988 -0.001076 0.012316 0.000514 0.022775 0.311673 15 H -0.001186 0.000339 -0.007929 -0.010537 -0.043580 0.454671 16 O 0.066681 -0.002923 0.021763 -0.035335 0.003504 -0.017718 17 O 0.007922 -0.000522 0.005344 -0.003701 -0.001450 -0.003997 18 H -0.003363 -0.000143 -0.001435 0.002702 0.000214 0.000912 19 O 0.055019 -0.003620 0.025871 -0.118650 -0.076747 0.040167 20 O 0.050073 -0.023061 -0.013848 -0.117631 0.046953 -0.012097 13 14 15 16 17 18 1 H 0.000123 0.000174 -0.000150 0.002022 0.007766 -0.001094 2 C -0.001823 0.004744 -0.002315 0.093849 -0.003594 -0.002788 3 H -0.001020 0.000417 -0.000364 0.024068 -0.002714 0.000292 4 H 0.000220 0.000386 -0.000391 0.003756 -0.038633 0.001641 5 C 0.018995 -0.011299 0.000942 -0.128677 -0.097052 -0.012864 6 H 0.001045 -0.002155 0.001342 -0.050788 0.015291 0.019872 7 C -0.043616 0.001988 -0.001186 0.066681 0.007922 -0.003363 8 H 0.002684 -0.001076 0.000339 -0.002923 -0.000522 -0.000143 9 H -0.034830 0.012316 -0.007929 0.021763 0.005344 -0.001435 10 C -0.019738 0.000514 -0.010537 -0.035335 -0.003701 0.002702 11 H -0.013551 0.022775 -0.043580 0.003504 -0.001450 0.000214 12 C 0.423934 0.311673 0.454671 -0.017718 -0.003997 0.000912 13 H 0.412675 -0.018897 0.011081 -0.008326 -0.001250 -0.000068 14 H -0.018897 0.333943 -0.023578 0.005123 -0.000750 0.000992 15 H 0.011081 -0.023578 0.410079 -0.001157 0.000165 0.000040 16 O -0.008326 0.005123 -0.001157 8.635997 -0.233600 0.051479 17 O -0.001250 -0.000750 0.000165 -0.233600 8.528091 0.159146 18 H -0.000068 0.000992 0.000040 0.051479 0.159146 0.606260 19 O 0.018697 -0.006355 0.025235 0.004226 0.000500 -0.000038 20 O -0.004386 -0.000553 -0.004380 0.000194 -0.000100 0.000014 19 20 1 H 0.000296 0.000964 2 C 0.003729 0.001508 3 H 0.002941 -0.001722 4 H -0.000419 -0.001489 5 C -0.009007 0.005399 6 H -0.001331 0.006312 7 C 0.055019 0.050073 8 H -0.003620 -0.023061 9 H 0.025871 -0.013848 10 C -0.118650 -0.117631 11 H -0.076747 0.046953 12 C 0.040167 -0.012097 13 H 0.018697 -0.004386 14 H -0.006355 -0.000553 15 H 0.025235 -0.004380 16 O 0.004226 0.000194 17 O 0.000500 -0.000100 18 H -0.000038 0.000014 19 O 8.556053 -0.239053 20 O -0.239053 8.682521 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001093 -0.000069 -0.000268 -0.000279 -0.000317 -0.000236 2 C -0.000069 -0.001734 0.003227 -0.004387 -0.001628 0.003811 3 H -0.000268 0.003227 0.004800 -0.003715 0.001094 0.003589 4 H -0.000279 -0.004387 -0.003715 0.006897 -0.001404 -0.006833 5 C -0.000317 -0.001628 0.001094 -0.001404 0.003744 0.012002 6 H -0.000236 0.003811 0.003589 -0.006833 0.012002 0.042291 7 C -0.000250 0.006536 -0.002309 0.005893 0.015472 -0.020599 8 H 0.000111 -0.002759 -0.002480 0.001851 -0.008829 -0.012992 9 H -0.000081 -0.001040 -0.000627 0.000651 -0.011557 -0.010753 10 C 0.000587 -0.002374 -0.000150 -0.000701 -0.003757 -0.001248 11 H -0.000027 -0.000731 -0.000869 -0.000073 -0.002281 0.000190 12 C -0.000061 -0.000593 -0.000876 0.000532 -0.001840 -0.001068 13 H 0.000002 0.000015 -0.000005 -0.000029 -0.001207 0.000157 14 H -0.000064 -0.000200 -0.000149 0.000064 -0.000254 -0.000363 15 H 0.000058 0.000310 0.000046 0.000012 0.000444 -0.000003 16 O 0.000109 -0.000269 -0.000895 0.000719 -0.002424 -0.004311 17 O -0.000042 0.000289 -0.000579 0.001142 0.001506 -0.001962 18 H 0.000016 0.000016 0.000076 -0.000207 -0.000226 0.000681 19 O -0.000030 -0.000116 -0.000102 0.000058 -0.002706 -0.001583 20 O 0.000186 0.000356 0.000003 0.000058 0.006083 0.001096 7 8 9 10 11 12 1 H -0.000250 0.000111 -0.000081 0.000587 -0.000027 -0.000061 2 C 0.006536 -0.002759 -0.001040 -0.002374 -0.000731 -0.000593 3 H -0.002309 -0.002480 -0.000627 -0.000150 -0.000869 -0.000876 4 H 0.005893 0.001851 0.000651 -0.000701 -0.000073 0.000532 5 C 0.015472 -0.008829 -0.011557 -0.003757 -0.002281 -0.001840 6 H -0.020599 -0.012992 -0.010753 -0.001248 0.000190 -0.001068 7 C 0.015661 -0.011936 -0.006317 0.012993 -0.001134 0.001035 8 H -0.011936 0.016377 0.009135 0.005383 0.002935 0.001605 9 H -0.006317 0.009135 0.021593 -0.002748 -0.000028 -0.001944 10 C 0.012993 0.005383 -0.002748 -0.024185 0.013040 -0.007355 11 H -0.001134 0.002935 -0.000028 0.013040 -0.001317 -0.003167 12 C 0.001035 0.001605 -0.001944 -0.007355 -0.003167 0.013170 13 H 0.003016 0.000266 -0.000380 -0.001339 0.000715 0.000874 14 H -0.001903 0.000337 0.000259 0.002950 -0.000561 -0.002015 15 H 0.001049 -0.000496 -0.000368 -0.006946 0.001018 0.002391 16 O 0.001347 0.001320 0.001413 0.000624 0.000377 0.000544 17 O -0.001596 0.000246 -0.000049 0.001260 0.000117 -0.000086 18 H -0.000120 -0.000063 -0.000040 -0.000037 -0.000008 -0.000037 19 O -0.010039 0.005256 0.014063 -0.019865 -0.003862 0.007591 20 O 0.004239 -0.011066 -0.007067 0.019340 -0.004412 -0.002260 13 14 15 16 17 18 1 H 0.000002 -0.000064 0.000058 0.000109 -0.000042 0.000016 2 C 0.000015 -0.000200 0.000310 -0.000269 0.000289 0.000016 3 H -0.000005 -0.000149 0.000046 -0.000895 -0.000579 0.000076 4 H -0.000029 0.000064 0.000012 0.000719 0.001142 -0.000207 5 C -0.001207 -0.000254 0.000444 -0.002424 0.001506 -0.000226 6 H 0.000157 -0.000363 -0.000003 -0.004311 -0.001962 0.000681 7 C 0.003016 -0.001903 0.001049 0.001347 -0.001596 -0.000120 8 H 0.000266 0.000337 -0.000496 0.001320 0.000246 -0.000063 9 H -0.000380 0.000259 -0.000368 0.001413 -0.000049 -0.000040 10 C -0.001339 0.002950 -0.006946 0.000624 0.001260 -0.000037 11 H 0.000715 -0.000561 0.001018 0.000377 0.000117 -0.000008 12 C 0.000874 -0.002015 0.002391 0.000544 -0.000086 -0.000037 13 H -0.004317 0.002721 -0.001661 0.000562 0.000100 -0.000006 14 H 0.002721 -0.002294 0.000721 -0.000229 -0.000138 0.000001 15 H -0.001661 0.000721 0.001880 -0.000074 -0.000018 0.000001 16 O 0.000562 -0.000229 -0.000074 0.000831 0.000978 -0.000276 17 O 0.000100 -0.000138 -0.000018 0.000978 -0.001555 0.000292 18 H -0.000006 0.000001 0.000001 -0.000276 0.000292 -0.000055 19 O -0.000712 0.000190 0.002033 -0.000052 -0.000048 0.000000 20 O -0.000097 0.000057 0.000042 -0.000184 -0.000013 0.000002 19 20 1 H -0.000030 0.000186 2 C -0.000116 0.000356 3 H -0.000102 0.000003 4 H 0.000058 0.000058 5 C -0.002706 0.006083 6 H -0.001583 0.001096 7 C -0.010039 0.004239 8 H 0.005256 -0.011066 9 H 0.014063 -0.007067 10 C -0.019865 0.019340 11 H -0.003862 -0.004412 12 C 0.007591 -0.002260 13 H -0.000712 -0.000097 14 H 0.000190 0.000057 15 H 0.002033 0.000042 16 O -0.000052 -0.000184 17 O -0.000048 -0.000013 18 H 0.000000 0.000002 19 O 0.452214 -0.155192 20 O -0.155192 0.859400 Mulliken charges and spin densities: 1 2 1 H 0.270043 0.000435 2 C -1.064175 -0.001341 3 H 0.308782 -0.000189 4 H 0.241946 0.000246 5 C 0.548068 0.001913 6 H 0.303398 0.001867 7 C -0.525889 0.011036 8 H 0.246367 -0.005800 9 H 0.256635 0.004115 10 C 0.548731 -0.014526 11 H 0.321349 -0.000078 12 C -1.028696 0.006440 13 H 0.258052 -0.001324 14 H 0.369618 -0.000868 15 H 0.191673 0.000439 16 O -0.434138 0.000111 17 O -0.336860 -0.000156 18 H 0.178229 0.000011 19 O -0.277514 0.287098 20 O -0.375617 0.710569 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.243405 -0.000848 5 C 0.851465 0.003780 7 C -0.022887 0.009352 10 C 0.870081 -0.014604 12 C -0.209354 0.004687 16 O -0.434138 0.000111 17 O -0.158631 -0.000145 19 O -0.277514 0.287098 20 O -0.375617 0.710569 Electronic spatial extent (au): = 1569.5559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5644 Y= 0.5165 Z= -0.7662 Tot= 2.7258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6572 YY= -53.3738 ZZ= -51.7252 XY= -2.3185 XZ= -6.1591 YZ= -0.7204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4051 YY= 2.8783 ZZ= 4.5268 XY= -2.3185 XZ= -6.1591 YZ= -0.7204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.9044 YYY= 3.1299 ZZZ= -3.9622 XYY= 4.9516 XXY= 17.1169 XXZ= -13.7233 XZZ= 2.8006 YZZ= 1.9686 YYZ= -2.3988 XYZ= -5.7300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1339.3333 YYYY= -419.1613 ZZZZ= -173.1401 XXXY= 33.7726 XXXZ= -82.7011 YYYX= 16.3796 YYYZ= -0.1382 ZZZX= -9.2623 ZZZY= -1.1867 XXYY= -282.1047 XXZZ= -226.5500 YYZZ= -97.6159 XXYZ= -19.4493 YYXZ= -5.7964 ZZXY= 8.5255 N-N= 4.903444057777D+02 E-N=-2.147466419578D+03 KE= 4.946833667892D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.02197 0.00784 0.00733 2 C(13) -0.00005 -0.05894 -0.02103 -0.01966 3 H(1) 0.00004 0.16849 0.06012 0.05620 4 H(1) 0.00007 0.33202 0.11847 0.11075 5 C(13) -0.00075 -0.84155 -0.30028 -0.28071 6 H(1) 0.00037 1.64410 0.58666 0.54841 7 C(13) 0.00353 3.97312 1.41771 1.32529 8 H(1) -0.00044 -1.94506 -0.69405 -0.64880 9 H(1) -0.00019 -0.84503 -0.30153 -0.28187 10 C(13) -0.00982 -11.03706 -3.93830 -3.68157 11 H(1) 0.00295 13.20634 4.71235 4.40516 12 C(13) 0.00031 0.34730 0.12393 0.11585 13 H(1) -0.00013 -0.57553 -0.20536 -0.19198 14 H(1) -0.00041 -1.81049 -0.64603 -0.60391 15 H(1) -0.00009 -0.39218 -0.13994 -0.13082 16 O(17) -0.00006 0.03639 0.01298 0.01214 17 O(17) -0.00007 0.04484 0.01600 0.01496 18 H(1) 0.00000 0.00932 0.00332 0.00311 19 O(17) 0.04006 -24.28692 -8.66618 -8.10125 20 O(17) 0.03815 -23.12373 -8.25112 -7.71325 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002378 -0.000772 -0.001606 2 Atom 0.002779 -0.001505 -0.001274 3 Atom 0.002366 -0.001673 -0.000693 4 Atom 0.001477 -0.000749 -0.000727 5 Atom 0.005635 -0.002737 -0.002898 6 Atom 0.002475 -0.001374 -0.001101 7 Atom 0.005380 -0.000618 -0.004761 8 Atom 0.013127 -0.005830 -0.007296 9 Atom 0.004159 -0.003995 -0.000164 10 Atom 0.013043 -0.003952 -0.009091 11 Atom 0.008512 -0.007578 -0.000934 12 Atom 0.001400 0.002965 -0.004365 13 Atom -0.000541 0.004435 -0.003894 14 Atom 0.001471 0.000200 -0.001670 15 Atom -0.002682 0.004467 -0.001785 16 Atom 0.002759 -0.001121 -0.001638 17 Atom 0.000489 -0.000129 -0.000360 18 Atom 0.000933 -0.000418 -0.000515 19 Atom -0.544276 -0.800945 1.345221 20 Atom -1.069025 -1.410952 2.479977 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002054 0.001030 -0.000536 2 Atom -0.001013 0.000899 -0.000258 3 Atom -0.000509 0.002024 -0.000229 4 Atom -0.000527 0.000565 -0.000138 5 Atom -0.000365 -0.000450 -0.000017 6 Atom -0.000536 -0.000860 0.000252 7 Atom -0.008262 -0.010724 0.012404 8 Atom -0.004206 -0.007964 0.002291 9 Atom 0.002357 -0.005760 -0.001879 10 Atom 0.005791 0.004680 0.002888 11 Atom 0.002574 0.013740 0.001871 12 Atom 0.007868 0.001409 0.001222 13 Atom 0.005552 -0.000513 -0.000607 14 Atom 0.003222 0.001409 0.001157 15 Atom 0.004123 0.002207 0.005009 16 Atom 0.001044 0.000247 0.000167 17 Atom 0.000063 -0.000357 0.000033 18 Atom 0.000316 -0.000139 -0.000008 19 Atom -0.115015 -0.672607 0.360509 20 Atom -0.235874 -1.307856 0.671330 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.997 -0.356 -0.333 -0.0623 0.3414 0.9379 1 H(1) Bbb -0.0018 -0.949 -0.339 -0.317 0.4797 0.8343 -0.2718 Bcc 0.0036 1.946 0.695 0.649 0.8752 -0.4330 0.2158 Baa -0.0017 -0.234 -0.083 -0.078 0.1787 0.9656 0.1887 2 C(13) Bbb -0.0015 -0.196 -0.070 -0.065 -0.2382 -0.1436 0.9605 Bcc 0.0032 0.430 0.153 0.143 0.9546 -0.2166 0.2043 Baa -0.0017 -0.931 -0.332 -0.311 0.2821 0.8940 -0.3482 3 H(1) Bbb -0.0017 -0.901 -0.322 -0.301 -0.3579 0.4347 0.8264 Bcc 0.0034 1.832 0.654 0.611 0.8901 -0.1085 0.4426 Baa -0.0009 -0.468 -0.167 -0.156 0.0217 0.7744 0.6323 4 H(1) Bbb -0.0009 -0.457 -0.163 -0.152 -0.3136 -0.5952 0.7398 Bcc 0.0017 0.924 0.330 0.308 0.9493 -0.2144 0.2300 Baa -0.0029 -0.393 -0.140 -0.131 0.0600 0.2023 0.9775 5 C(13) Bbb -0.0027 -0.368 -0.131 -0.123 0.0317 0.9784 -0.2044 Bcc 0.0057 0.761 0.272 0.254 0.9977 -0.0432 -0.0523 Baa -0.0015 -0.813 -0.290 -0.271 0.0097 0.8681 -0.4963 6 H(1) Bbb -0.0012 -0.655 -0.234 -0.219 0.2638 0.4765 0.8387 Bcc 0.0028 1.469 0.524 0.490 0.9645 -0.1391 -0.2244 Baa -0.0158 -2.124 -0.758 -0.708 0.1929 -0.5551 0.8091 7 C(13) Bbb -0.0053 -0.714 -0.255 -0.238 0.7374 0.6260 0.2537 Bcc 0.0212 2.838 1.013 0.947 0.6473 -0.5477 -0.5301 Baa -0.0102 -5.451 -1.945 -1.818 0.2791 -0.2206 0.9346 8 H(1) Bbb -0.0066 -3.540 -1.263 -1.181 0.2622 0.9538 0.1468 Bcc 0.0168 8.990 3.208 2.999 0.9238 -0.2041 -0.3240 Baa -0.0048 -2.541 -0.907 -0.848 -0.0018 0.9265 0.3763 9 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 0.6022 -0.2994 0.7401 Bcc 0.0089 4.724 1.686 1.576 0.7983 0.2279 -0.5574 Baa -0.0106 -1.422 -0.507 -0.474 -0.1097 -0.3143 0.9430 10 C(13) Bbb -0.0054 -0.720 -0.257 -0.240 -0.3492 0.9004 0.2595 Bcc 0.0160 2.142 0.764 0.715 0.9306 0.3008 0.2085 Baa -0.0107 -5.730 -2.045 -1.911 -0.5800 -0.0099 0.8146 11 H(1) Bbb -0.0080 -4.249 -1.516 -1.417 -0.1036 0.9927 -0.0617 Bcc 0.0187 9.979 3.561 3.329 0.8080 0.1202 0.5768 Baa -0.0058 -0.774 -0.276 -0.258 0.7428 -0.6433 -0.1856 12 C(13) Bbb -0.0046 -0.611 -0.218 -0.204 0.0558 -0.2167 0.9746 Bcc 0.0103 1.385 0.494 0.462 0.6672 0.7343 0.1251 Baa -0.0042 -2.230 -0.796 -0.744 0.7850 -0.4781 0.3938 13 H(1) Bbb -0.0039 -2.082 -0.743 -0.695 -0.2983 0.2654 0.9168 Bcc 0.0081 4.313 1.539 1.438 0.5429 0.8372 -0.0657 Baa -0.0024 -1.307 -0.466 -0.436 -0.6359 0.7717 0.0042 14 H(1) Bbb -0.0022 -1.172 -0.418 -0.391 -0.2115 -0.1795 0.9608 Bcc 0.0046 2.479 0.884 0.827 0.7422 0.6101 0.2774 Baa -0.0046 -2.463 -0.879 -0.822 0.5899 -0.5784 0.5634 15 H(1) Bbb -0.0045 -2.393 -0.854 -0.798 0.7183 0.0572 -0.6934 Bcc 0.0091 4.856 1.733 1.620 0.3688 0.8137 0.4492 Baa -0.0017 0.122 0.044 0.041 0.0227 -0.3205 0.9470 16 O(17) Bbb -0.0014 0.098 0.035 0.033 -0.2513 0.9150 0.3157 Bcc 0.0030 -0.220 -0.078 -0.073 0.9676 0.2452 0.0598 Baa -0.0005 0.036 0.013 0.012 0.3447 -0.1408 0.9281 17 O(17) Bbb -0.0001 0.009 0.003 0.003 -0.0119 0.9879 0.1544 Bcc 0.0006 -0.045 -0.016 -0.015 0.9386 0.0643 -0.3389 Baa -0.0005 -0.287 -0.102 -0.096 0.1680 -0.3809 0.9092 18 H(1) Bbb -0.0005 -0.255 -0.091 -0.085 -0.1612 0.8993 0.4065 Bcc 0.0010 0.542 0.193 0.181 0.9725 0.2149 -0.0897 Baa -0.8601 62.237 22.208 20.760 0.0452 0.9880 -0.1477 19 O(17) Bbb -0.7592 54.939 19.603 18.326 0.9526 0.0019 0.3041 Bcc 1.6194 -117.176 -41.811 -39.086 -0.3008 0.1545 0.9411 Baa -1.5313 110.807 39.539 36.961 0.4277 0.9038 -0.0118 20 O(17) Bbb -1.4926 108.006 38.539 36.027 0.8495 -0.3975 0.3469 Bcc 3.0240 -218.814 -78.078 -72.988 -0.3088 0.1584 0.9378 --------------------------------------------------------------------------------- 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 0.001666791 0.003759321 0.000050137 2 6 -0.000544619 0.000425094 -0.000696846 3 1 0.001021448 -0.001068214 -0.003385643 4 1 -0.003660800 0.000965127 -0.000925933 5 6 0.001179276 0.004963920 0.000774029 6 1 -0.001643901 0.001351242 0.002919810 7 6 0.000709466 -0.000003462 0.001159624 8 1 0.001391204 0.003103765 0.001323116 9 1 0.000162079 -0.001813882 0.003346622 10 6 -0.005023647 -0.000933255 -0.002670653 11 1 0.000610487 0.001473835 -0.002492826 12 6 0.000119339 -0.001032315 -0.000186092 13 1 0.000483706 -0.002527072 0.002892808 14 1 -0.003211077 -0.001272564 -0.001306347 15 1 0.002589454 -0.001876373 -0.002663245 16 8 0.012183437 -0.009733280 0.001117736 17 8 -0.012953768 0.008456216 -0.010713731 18 1 -0.004439440 -0.006319072 0.009080724 19 8 0.000739307 -0.017327795 0.002846267 20 8 0.008621257 0.019408765 -0.000469557 ------------------------------------------------------------------- Cartesian Forces: Max 0.019408765 RMS 0.005332134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021183728 RMS 0.003935736 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 --- 0.00258 0.00334 0.00402 0.00499 0.00510 Eigenvalues --- 0.00571 0.01157 0.03114 0.03648 0.03954 Eigenvalues --- 0.04685 0.04746 0.04982 0.05536 0.05675 Eigenvalues --- 0.05700 0.05788 0.07724 0.08149 0.08980 Eigenvalues --- 0.12681 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17035 0.17220 Eigenvalues --- 0.19038 0.19873 0.22044 0.25000 0.25000 Eigenvalues --- 0.28663 0.29183 0.29651 0.30347 0.33751 Eigenvalues --- 0.33989 0.34032 0.34073 0.34087 0.34146 Eigenvalues --- 0.34233 0.34236 0.34433 0.34435 0.34441 Eigenvalues --- 0.37050 0.39526 0.52502 0.61638 RFO step: Lambda=-3.80530664D-03 EMin= 2.58320945D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04696655 RMS(Int)= 0.00095307 Iteration 2 RMS(Cart)= 0.00100769 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07207 -0.00407 0.00000 -0.01180 -0.01180 2.06027 R2 2.06933 -0.00361 0.00000 -0.01044 -0.01044 2.05889 R3 2.06605 -0.00388 0.00000 -0.01114 -0.01114 2.05491 R4 2.88664 -0.00652 0.00000 -0.02173 -0.02173 2.86492 R5 2.07753 -0.00360 0.00000 -0.01054 -0.01054 2.06698 R6 2.90711 -0.00782 0.00000 -0.02694 -0.02694 2.88017 R7 2.72203 -0.00913 0.00000 -0.02288 -0.02288 2.69915 R8 2.07184 -0.00362 0.00000 -0.01050 -0.01050 2.06134 R9 2.07348 -0.00378 0.00000 -0.01100 -0.01100 2.06247 R10 2.89624 -0.00741 0.00000 -0.02507 -0.02507 2.87116 R11 2.06602 -0.00288 0.00000 -0.00826 -0.00826 2.05776 R12 2.87276 -0.00676 0.00000 -0.02199 -0.02199 2.85077 R13 2.80577 -0.00977 0.00000 -0.02838 -0.02838 2.77739 R14 2.07084 -0.00381 0.00000 -0.01103 -0.01103 2.05981 R15 2.06591 -0.00362 0.00000 -0.01040 -0.01040 2.05551 R16 2.06938 -0.00414 0.00000 -0.01195 -0.01195 2.05743 R17 2.75771 -0.01758 0.00000 -0.04696 -0.04696 2.71075 R18 1.84122 -0.01191 0.00000 -0.02252 -0.02252 1.81870 R19 2.49667 -0.02118 0.00000 -0.03416 -0.03416 2.46251 A1 1.89470 0.00064 0.00000 0.00246 0.00244 1.89714 A2 1.89137 0.00052 0.00000 0.00419 0.00419 1.89556 A3 1.92289 -0.00060 0.00000 -0.00393 -0.00394 1.91896 A4 1.88509 0.00061 0.00000 0.00418 0.00418 1.88927 A5 1.94733 -0.00092 0.00000 -0.00616 -0.00617 1.94117 A6 1.92110 -0.00017 0.00000 -0.00026 -0.00026 1.92083 A7 1.90765 0.00051 0.00000 0.00483 0.00484 1.91249 A8 2.00924 -0.00173 0.00000 -0.01158 -0.01159 1.99764 A9 1.94928 0.00032 0.00000 -0.00148 -0.00154 1.94774 A10 1.87057 0.00058 0.00000 0.00489 0.00490 1.87548 A11 1.87502 -0.00006 0.00000 0.00583 0.00583 1.88085 A12 1.84581 0.00047 0.00000 -0.00134 -0.00139 1.84442 A13 1.85726 0.00115 0.00000 0.00537 0.00534 1.86259 A14 1.90256 0.00076 0.00000 0.00181 0.00179 1.90435 A15 2.04248 -0.00310 0.00000 -0.01587 -0.01589 2.02659 A16 1.87470 -0.00020 0.00000 0.00665 0.00663 1.88133 A17 1.87331 0.00046 0.00000 -0.00028 -0.00028 1.87303 A18 1.90628 0.00110 0.00000 0.00406 0.00403 1.91031 A19 1.93940 0.00027 0.00000 -0.00186 -0.00189 1.93751 A20 2.02744 -0.00130 0.00000 -0.00874 -0.00876 2.01868 A21 1.87991 0.00003 0.00000 0.00051 0.00053 1.88044 A22 1.94578 0.00030 0.00000 -0.00016 -0.00021 1.94557 A23 1.82848 0.00008 0.00000 0.00756 0.00756 1.83604 A24 1.82684 0.00078 0.00000 0.00502 0.00502 1.83186 A25 1.93300 -0.00071 0.00000 -0.00437 -0.00438 1.92862 A26 1.91462 -0.00084 0.00000 -0.00567 -0.00568 1.90894 A27 1.92980 -0.00028 0.00000 -0.00113 -0.00113 1.92866 A28 1.88666 0.00064 0.00000 0.00276 0.00274 1.88940 A29 1.89592 0.00065 0.00000 0.00503 0.00503 1.90095 A30 1.90303 0.00059 0.00000 0.00368 0.00367 1.90670 A31 1.87705 -0.00218 0.00000 -0.00859 -0.00859 1.86846 A32 1.74287 -0.00062 0.00000 -0.00381 -0.00381 1.73906 A33 1.96042 -0.00392 0.00000 -0.01545 -0.01545 1.94496 D1 -1.11826 -0.00001 0.00000 -0.00563 -0.00562 -1.12388 D2 0.98746 -0.00005 0.00000 -0.00358 -0.00358 0.98388 D3 3.09254 -0.00046 0.00000 -0.01507 -0.01505 3.07748 D4 3.05907 0.00021 0.00000 -0.00200 -0.00200 3.05707 D5 -1.11839 0.00017 0.00000 0.00005 0.00004 -1.11836 D6 0.98668 -0.00024 0.00000 -0.01144 -0.01143 0.97525 D7 0.96652 0.00015 0.00000 -0.00308 -0.00308 0.96345 D8 3.07225 0.00011 0.00000 -0.00103 -0.00104 3.07121 D9 -1.10587 -0.00030 0.00000 -0.01252 -0.01251 -1.11837 D10 -1.11956 0.00015 0.00000 -0.02177 -0.02174 -1.14130 D11 -3.13642 -0.00059 0.00000 -0.03323 -0.03322 3.11355 D12 0.97357 -0.00035 0.00000 -0.02810 -0.02810 0.94547 D13 1.00632 0.00011 0.00000 -0.01952 -0.01951 0.98681 D14 -1.01055 -0.00062 0.00000 -0.03097 -0.03098 -1.04152 D15 3.09945 -0.00038 0.00000 -0.02585 -0.02586 3.07358 D16 3.00285 0.00052 0.00000 -0.01130 -0.01130 2.99156 D17 0.98598 -0.00021 0.00000 -0.02276 -0.02277 0.96322 D18 -1.18721 0.00002 0.00000 -0.01763 -0.01765 -1.20486 D19 1.11680 0.00075 0.00000 0.00506 0.00507 1.12187 D20 -0.97490 -0.00002 0.00000 -0.00371 -0.00371 -0.97861 D21 -2.96836 -0.00088 0.00000 -0.01128 -0.01129 -2.97966 D22 -0.89222 0.00003 0.00000 -0.01264 -0.01266 -0.90488 D23 1.35654 -0.00045 0.00000 -0.02241 -0.02242 1.33412 D24 -2.88562 -0.00023 0.00000 -0.02099 -0.02100 -2.90661 D25 1.19236 -0.00013 0.00000 -0.01614 -0.01614 1.17622 D26 -2.84207 -0.00061 0.00000 -0.02591 -0.02590 -2.86797 D27 -0.80104 -0.00039 0.00000 -0.02449 -0.02448 -0.82551 D28 -3.06353 0.00045 0.00000 -0.00634 -0.00635 -3.06988 D29 -0.81478 -0.00003 0.00000 -0.01611 -0.01610 -0.83088 D30 1.22625 0.00019 0.00000 -0.01469 -0.01468 1.21157 D31 0.97522 -0.00002 0.00000 -0.00129 -0.00130 0.97392 D32 -1.10596 0.00016 0.00000 0.00160 0.00159 -1.10437 D33 3.07776 0.00014 0.00000 0.00140 0.00139 3.07915 D34 -3.06231 -0.00052 0.00000 -0.01194 -0.01194 -3.07425 D35 1.13969 -0.00034 0.00000 -0.00905 -0.00905 1.13064 D36 -0.95977 -0.00036 0.00000 -0.00925 -0.00925 -0.96901 D37 -1.09507 0.00013 0.00000 -0.00051 -0.00050 -1.09557 D38 3.10694 0.00031 0.00000 0.00238 0.00238 3.10932 D39 1.00748 0.00029 0.00000 0.00218 0.00219 1.00967 D40 1.23164 0.00034 0.00000 -0.01158 -0.01157 1.22007 D41 -0.83447 -0.00003 0.00000 -0.01351 -0.01349 -0.84797 D42 -2.88385 -0.00073 0.00000 -0.01876 -0.01878 -2.90263 D43 2.08588 -0.00077 0.00000 -0.08611 -0.08611 1.99977 Item Value Threshold Converged? Maximum Force 0.021184 0.000450 NO RMS Force 0.003936 0.000300 NO Maximum Displacement 0.138626 0.001800 NO RMS Displacement 0.046870 0.001200 NO Predicted change in Energy=-1.954907D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.743577 -2.397828 0.747374 2 6 0 1.288286 -1.461196 0.868401 3 1 0 0.896142 -0.939289 1.740689 4 1 0 2.335593 -1.689956 1.050821 5 6 0 1.150854 -0.617433 -0.383628 6 1 0 1.628771 -1.128527 -1.224328 7 6 0 -0.287834 -0.318546 -0.788327 8 1 0 -0.742272 -1.272496 -1.059136 9 1 0 -0.284788 0.313866 -1.677839 10 6 0 -1.165228 0.313579 0.278929 11 1 0 -1.129267 -0.259835 1.203943 12 6 0 -0.932146 1.782651 0.530464 13 1 0 -1.038776 2.349910 -0.394175 14 1 0 0.078511 1.928683 0.905167 15 1 0 -1.644227 2.162087 1.261445 16 8 0 1.781413 0.655153 -0.231833 17 8 0 3.185507 0.411992 -0.067248 18 1 0 3.515523 0.821155 -0.873421 19 8 0 -2.559720 0.223245 -0.176409 20 8 0 -2.987973 -1.007343 -0.158061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090246 0.000000 3 H 1.771239 1.089518 0.000000 4 H 1.768525 1.087410 1.763927 0.000000 5 C 2.148220 1.516048 2.163606 2.147454 0.000000 6 H 2.506452 2.146186 3.060046 2.447674 1.093800 7 C 2.783092 2.556277 2.860602 3.485054 1.524118 8 H 2.595689 2.806096 3.261050 3.754924 2.114082 9 H 3.780539 3.479762 3.827705 4.281038 2.145546 10 C 3.348837 3.084969 2.820579 4.106790 2.582634 11 H 2.878718 2.720372 2.202734 3.751527 2.801288 12 C 4.509047 3.945512 3.495173 4.796655 3.306790 13 H 5.198167 4.640458 4.372686 5.458471 3.687780 14 H 4.380173 3.599471 3.097077 4.267340 3.048545 15 H 5.172882 4.677852 4.037534 5.542704 4.271356 16 O 3.369962 2.435697 2.686409 2.729809 1.428329 17 O 3.810737 2.825547 3.214931 2.527967 2.302092 18 H 4.546704 3.633683 4.098035 3.376481 2.810888 19 O 4.316848 4.328524 4.119433 5.397271 3.810254 20 O 4.083837 4.421086 4.323913 5.501610 4.163267 6 7 8 9 10 6 H 0.000000 7 C 2.125921 0.000000 8 H 2.381147 1.090813 0.000000 9 H 2.438827 1.091414 1.763130 0.000000 10 C 3.485094 1.519355 2.117769 2.145720 0.000000 11 H 3.775964 2.163469 2.509338 3.057278 1.088921 12 C 4.255884 2.563080 3.449174 2.730019 1.508565 13 H 4.461445 2.799987 3.694850 2.522255 2.148419 14 H 4.035418 2.837635 3.844441 3.067824 2.132515 15 H 5.264953 3.492121 4.242049 3.728724 2.147500 16 O 2.046915 2.353626 3.281653 2.544915 3.010023 17 O 2.476986 3.621841 4.387344 3.827085 4.365594 18 H 2.735732 3.971358 4.748335 3.917498 4.847161 19 O 4.524255 2.414425 2.513874 2.727237 1.469729 20 O 4.739824 2.856996 2.434217 3.370834 2.293076 11 12 13 14 15 11 H 0.000000 12 C 2.159672 0.000000 13 H 3.061526 1.090005 0.000000 14 H 2.517461 1.087729 1.764667 0.000000 15 H 2.476731 1.088745 1.772830 1.774609 0.000000 16 O 3.372050 3.035746 3.294241 2.411333 4.029360 17 O 4.548027 4.380756 4.659074 3.591569 5.306089 18 H 5.201736 4.762050 4.827878 4.025301 5.742715 19 O 2.045711 2.362290 2.623623 3.322437 2.581600 20 O 2.422521 3.533349 3.889250 4.376531 3.723699 16 17 18 19 20 16 O 0.000000 17 O 1.434467 0.000000 18 H 1.856429 0.962414 0.000000 19 O 4.362918 5.749363 6.144257 0.000000 20 O 5.051373 6.335188 6.793423 1.303105 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.723095 -2.400686 0.777297 2 6 0 1.276666 -1.467788 0.886370 3 1 0 0.891644 -0.932539 1.753731 4 1 0 2.322322 -1.704080 1.068660 5 6 0 1.143605 -0.636920 -0.374723 6 1 0 1.614579 -1.161789 -1.210841 7 6 0 -0.293368 -0.329416 -0.779060 8 1 0 -0.757231 -1.282141 -1.037942 9 1 0 -0.286920 0.292907 -1.675641 10 6 0 -1.162088 0.322680 0.283264 11 1 0 -1.128898 -0.240611 1.214581 12 6 0 -0.914914 1.792286 0.517642 13 1 0 -1.018827 2.350075 -0.413047 14 1 0 0.098034 1.933243 0.888077 15 1 0 -1.621539 2.186425 1.246134 16 8 0 1.786175 0.631454 -0.238888 17 8 0 3.188422 0.377291 -0.075186 18 1 0 3.520008 0.774327 -0.886761 19 8 0 -2.558561 0.240029 -0.167440 20 8 0 -2.997995 -0.986296 -0.134137 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0893089 0.8542224 0.7470216 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 496.5023779943 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 = 496.4902090173 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-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004097 -0.000232 0.002907 Ang= 0.58 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) = -497.864169313 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000046878 -0.000002895 0.000234782 2 6 0.000617039 -0.001036585 0.000259211 3 1 0.000440551 -0.000110433 -0.000040662 4 1 -0.000215196 -0.000262067 0.000279030 5 6 -0.001605778 0.003374937 0.000061264 6 1 0.000396311 -0.000306307 -0.000051121 7 6 0.000072677 -0.001547369 -0.000286597 8 1 -0.000008930 0.000191890 -0.000298025 9 1 -0.000297382 0.000091469 -0.000019981 10 6 -0.003559709 0.001704680 -0.001681800 11 1 -0.000340021 0.000008074 -0.000130640 12 6 0.000841807 0.000587150 0.001020467 13 1 0.000179464 0.000089149 0.000055810 14 1 -0.000415260 0.000435271 0.000003384 15 1 -0.000017371 0.000223189 -0.000028213 16 8 0.005490053 -0.004618461 0.001114433 17 8 -0.004262471 0.004019856 -0.002461835 18 1 0.001998660 -0.000792229 0.000888108 19 8 0.001345664 -0.005883366 0.001677833 20 8 -0.000613232 0.003834049 -0.000595446 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883366 RMS 0.001794359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005543183 RMS 0.001170258 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= -1.88D-03 DEPred=-1.95D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 5.0454D-01 4.9799D-01 Trust test= 9.60D-01 RLast= 1.66D-01 DXMaxT set to 4.98D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00334 0.00400 0.00498 0.00514 Eigenvalues --- 0.00573 0.01157 0.03203 0.03704 0.04069 Eigenvalues --- 0.04743 0.04835 0.05047 0.05590 0.05701 Eigenvalues --- 0.05719 0.05840 0.07645 0.08049 0.08813 Eigenvalues --- 0.12565 0.15707 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.16956 0.17038 Eigenvalues --- 0.19059 0.19729 0.22260 0.24109 0.25068 Eigenvalues --- 0.28843 0.29407 0.30012 0.31109 0.33726 Eigenvalues --- 0.33974 0.34048 0.34082 0.34129 0.34200 Eigenvalues --- 0.34230 0.34378 0.34433 0.34436 0.35484 Eigenvalues --- 0.37150 0.40543 0.52423 0.58790 RFO step: Lambda=-7.28069446D-04 EMin= 2.55418477D-03 Quartic linear search produced a step of -0.02801. Iteration 1 RMS(Cart)= 0.05660081 RMS(Int)= 0.00102925 Iteration 2 RMS(Cart)= 0.00132332 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 0.00000 0.00033 -0.00239 -0.00206 2.05820 R2 2.05889 -0.00024 0.00029 -0.00281 -0.00251 2.05638 R3 2.05491 -0.00011 0.00031 -0.00255 -0.00224 2.05267 R4 2.86492 0.00146 0.00061 0.00036 0.00097 2.86588 R5 2.06698 0.00036 0.00030 -0.00112 -0.00082 2.06616 R6 2.88017 0.00268 0.00075 0.00356 0.00432 2.88448 R7 2.69915 0.00014 0.00064 -0.00430 -0.00366 2.69549 R8 2.06134 -0.00009 0.00029 -0.00238 -0.00209 2.05925 R9 2.06247 0.00007 0.00031 -0.00204 -0.00173 2.06075 R10 2.87116 0.00213 0.00070 0.00196 0.00267 2.87383 R11 2.05776 -0.00013 0.00023 -0.00203 -0.00180 2.05596 R12 2.85077 0.00157 0.00062 0.00052 0.00114 2.85191 R13 2.77739 -0.00090 0.00079 -0.00832 -0.00753 2.76986 R14 2.05981 -0.00002 0.00031 -0.00229 -0.00198 2.05783 R15 2.05551 -0.00033 0.00029 -0.00303 -0.00273 2.05278 R16 2.05743 0.00007 0.00033 -0.00222 -0.00189 2.05554 R17 2.71075 -0.00294 0.00132 -0.01719 -0.01588 2.69487 R18 1.81870 -0.00040 0.00063 -0.00529 -0.00466 1.81404 R19 2.46251 -0.00343 0.00096 -0.01229 -0.01134 2.45118 A1 1.89714 -0.00013 -0.00007 -0.00010 -0.00017 1.89697 A2 1.89556 -0.00031 -0.00012 -0.00058 -0.00070 1.89486 A3 1.91896 0.00020 0.00011 0.00068 0.00079 1.91975 A4 1.88927 -0.00038 -0.00012 -0.00201 -0.00212 1.88715 A5 1.94117 0.00008 0.00017 -0.00096 -0.00078 1.94038 A6 1.92083 0.00051 0.00001 0.00290 0.00290 1.92374 A7 1.91249 -0.00018 -0.00014 -0.00766 -0.00779 1.90470 A8 1.99764 0.00013 0.00032 0.00275 0.00299 2.00063 A9 1.94774 -0.00027 0.00004 0.00418 0.00412 1.95186 A10 1.87548 -0.00039 -0.00014 -0.00561 -0.00573 1.86975 A11 1.88085 -0.00046 -0.00016 -0.00738 -0.00751 1.87334 A12 1.84442 0.00114 0.00004 0.01333 0.01331 1.85773 A13 1.86259 -0.00071 -0.00015 -0.00080 -0.00094 1.86166 A14 1.90435 -0.00084 -0.00005 -0.00144 -0.00149 1.90286 A15 2.02659 0.00300 0.00044 0.01157 0.01201 2.03860 A16 1.88133 0.00032 -0.00019 -0.00327 -0.00348 1.87785 A17 1.87303 -0.00092 0.00001 -0.00436 -0.00436 1.86867 A18 1.91031 -0.00097 -0.00011 -0.00267 -0.00280 1.90751 A19 1.93751 -0.00006 0.00005 -0.00215 -0.00210 1.93542 A20 2.01868 0.00035 0.00025 0.00232 0.00254 2.02122 A21 1.88044 0.00005 -0.00001 0.00327 0.00324 1.88368 A22 1.94557 -0.00028 0.00001 -0.00368 -0.00367 1.94190 A23 1.83604 -0.00030 -0.00021 -0.00473 -0.00493 1.83111 A24 1.83186 0.00021 -0.00014 0.00504 0.00489 1.83674 A25 1.92862 0.00004 0.00012 -0.00086 -0.00074 1.92788 A26 1.90894 0.00066 0.00016 0.00304 0.00320 1.91214 A27 1.92866 0.00014 0.00003 0.00059 0.00062 1.92929 A28 1.88940 -0.00034 -0.00008 -0.00144 -0.00152 1.88789 A29 1.90095 -0.00015 -0.00014 -0.00032 -0.00046 1.90048 A30 1.90670 -0.00037 -0.00010 -0.00107 -0.00118 1.90552 A31 1.86846 0.00554 0.00024 0.01966 0.01990 1.88836 A32 1.73906 0.00417 0.00011 0.02433 0.02443 1.76349 A33 1.94496 0.00472 0.00043 0.01508 0.01552 1.96048 D1 -1.12388 -0.00023 0.00016 -0.02642 -0.02626 -1.15014 D2 0.98388 -0.00078 0.00010 -0.03747 -0.03737 0.94651 D3 3.07748 0.00062 0.00042 -0.01485 -0.01443 3.06305 D4 3.05707 -0.00026 0.00006 -0.02612 -0.02607 3.03100 D5 -1.11836 -0.00080 0.00000 -0.03718 -0.03717 -1.15553 D6 0.97525 0.00059 0.00032 -0.01456 -0.01424 0.96101 D7 0.96345 -0.00017 0.00009 -0.02490 -0.02481 0.93863 D8 3.07121 -0.00072 0.00003 -0.03595 -0.03592 3.03529 D9 -1.11837 0.00068 0.00035 -0.01333 -0.01298 -1.13136 D10 -1.14130 -0.00005 0.00061 -0.05230 -0.05167 -1.19297 D11 3.11355 0.00038 0.00093 -0.04731 -0.04635 3.06719 D12 0.94547 0.00012 0.00079 -0.05123 -0.05043 0.89504 D13 0.98681 -0.00048 0.00055 -0.06439 -0.06384 0.92297 D14 -1.04152 -0.00004 0.00087 -0.05940 -0.05852 -1.10005 D15 3.07358 -0.00030 0.00072 -0.06333 -0.06260 3.01099 D16 2.99156 -0.00063 0.00032 -0.06903 -0.06874 2.92281 D17 0.96322 -0.00020 0.00064 -0.06404 -0.06342 0.89980 D18 -1.20486 -0.00046 0.00049 -0.06796 -0.06750 -1.27236 D19 1.12187 -0.00045 -0.00014 -0.00666 -0.00683 1.11504 D20 -0.97861 0.00023 0.00010 0.00503 0.00512 -0.97349 D21 -2.97966 0.00033 0.00032 0.00840 0.00877 -2.97089 D22 -0.90488 -0.00013 0.00035 -0.01973 -0.01937 -0.92425 D23 1.33412 -0.00027 0.00063 -0.02487 -0.02424 1.30988 D24 -2.90661 0.00023 0.00059 -0.01480 -0.01421 -2.92082 D25 1.17622 0.00018 0.00045 -0.01665 -0.01620 1.16001 D26 -2.86797 0.00003 0.00073 -0.02179 -0.02108 -2.88905 D27 -0.82551 0.00054 0.00069 -0.01172 -0.01104 -0.83656 D28 -3.06988 -0.00047 0.00018 -0.02434 -0.02416 -3.09404 D29 -0.83088 -0.00061 0.00045 -0.02948 -0.02903 -0.85991 D30 1.21157 -0.00010 0.00041 -0.01941 -0.01899 1.19258 D31 0.97392 0.00010 0.00004 -0.00816 -0.00812 0.96580 D32 -1.10437 0.00009 -0.00004 -0.00776 -0.00779 -1.11217 D33 3.07915 0.00003 -0.00004 -0.00874 -0.00878 3.07038 D34 -3.07425 0.00007 0.00033 -0.01255 -0.01222 -3.08646 D35 1.13064 0.00006 0.00025 -0.01215 -0.01189 1.11875 D36 -0.96901 0.00000 0.00026 -0.01313 -0.01288 -0.98189 D37 -1.09557 -0.00030 0.00001 -0.01704 -0.01703 -1.11260 D38 3.10932 -0.00031 -0.00007 -0.01664 -0.01671 3.09261 D39 1.00967 -0.00037 -0.00006 -0.01762 -0.01769 0.99198 D40 1.22007 -0.00017 0.00032 0.00540 0.00572 1.22579 D41 -0.84797 0.00003 0.00038 0.00873 0.00911 -0.83886 D42 -2.90263 0.00039 0.00053 0.01273 0.01327 -2.88936 D43 1.99977 -0.00013 0.00241 -0.04164 -0.03923 1.96054 Item Value Threshold Converged? Maximum Force 0.005543 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.164409 0.001800 NO RMS Displacement 0.056602 0.001200 NO Predicted change in Energy=-3.804358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.714560 -2.334876 0.820009 2 6 0 1.295859 -1.416964 0.896088 3 1 0 0.945894 -0.853086 1.758479 4 1 0 2.336488 -1.679464 1.063618 5 6 0 1.157964 -0.608635 -0.379664 6 1 0 1.620572 -1.158265 -1.203888 7 6 0 -0.281292 -0.309411 -0.790655 8 1 0 -0.726728 -1.259864 -1.083378 9 1 0 -0.273138 0.335489 -1.669989 10 6 0 -1.185036 0.299086 0.270337 11 1 0 -1.174791 -0.299771 1.178602 12 6 0 -0.950866 1.758628 0.574454 13 1 0 -1.019002 2.352765 -0.335594 14 1 0 0.044394 1.888377 0.989942 15 1 0 -1.686390 2.122485 1.288458 16 8 0 1.820592 0.650866 -0.283880 17 8 0 3.217158 0.408512 -0.127264 18 1 0 3.556444 0.743526 -0.960423 19 8 0 -2.565761 0.223566 -0.215777 20 8 0 -3.014977 -0.993091 -0.236646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089155 0.000000 3 H 1.769165 1.088188 0.000000 4 H 1.766228 1.086224 1.760535 0.000000 5 C 2.148425 1.516560 2.162496 2.149107 0.000000 6 H 2.510265 2.140622 3.053514 2.434291 1.093364 7 C 2.772808 2.561089 2.880912 3.488287 1.526402 8 H 2.618367 2.834400 3.322542 3.764167 2.114563 9 H 3.782391 3.481033 3.827942 4.282848 2.145777 10 C 3.293684 3.080784 2.843049 4.116441 2.595401 11 H 2.799981 2.726178 2.267095 3.774368 2.822292 12 C 4.426141 3.903282 3.438120 4.781889 3.310807 13 H 5.129779 4.592002 4.303887 5.429178 3.675732 14 H 4.279470 3.535570 2.986465 4.241298 3.057929 15 H 5.084494 4.644940 4.000483 5.539758 4.281588 16 O 3.369946 2.437948 2.682946 2.740864 1.426392 17 O 3.832297 2.840951 3.210342 2.559966 2.310535 18 H 4.552230 3.636563 4.093479 3.384658 2.813952 19 O 4.287072 4.340472 4.169963 5.412063 3.819103 20 O 4.101994 4.477283 4.437187 5.549773 4.193053 6 7 8 9 10 6 H 0.000000 7 C 2.123299 0.000000 8 H 2.352586 1.089707 0.000000 9 H 2.456560 1.090500 1.759263 0.000000 10 C 3.488358 1.520765 2.114927 2.144236 0.000000 11 H 3.771912 2.162500 2.497817 3.054668 1.087969 12 C 4.275869 2.566834 3.451078 2.742656 1.509168 13 H 4.477567 2.799728 3.700769 2.531072 2.147631 14 H 4.071763 2.847257 3.847689 3.096372 2.134286 15 H 5.283096 3.494443 4.241090 3.734039 2.147723 16 O 2.039455 2.365771 3.283128 2.530705 3.076476 17 O 2.482538 3.632444 4.387695 3.816739 4.421466 18 H 2.724643 3.983178 4.730142 3.916079 4.918732 19 O 4.517876 2.415233 2.517010 2.717238 1.465747 20 O 4.738265 2.871825 2.454426 3.367087 2.296832 11 12 13 14 15 11 H 0.000000 12 C 2.156882 0.000000 13 H 3.058268 1.088957 0.000000 14 H 2.511970 1.086283 1.761679 0.000000 15 H 2.478129 1.087745 1.770870 1.771872 0.000000 16 O 3.466249 3.105617 3.310956 2.511759 4.115438 17 O 4.636395 4.437076 4.665679 3.674857 5.383934 18 H 5.296081 4.868483 4.890272 4.177212 5.869097 19 O 2.037884 2.364057 2.634447 3.322389 2.577191 20 O 2.422789 3.534175 3.897237 4.378028 3.714553 16 17 18 19 20 16 O 0.000000 17 O 1.426064 0.000000 18 H 1.865335 0.959949 0.000000 19 O 4.407644 5.786553 6.189204 0.000000 20 O 5.107598 6.388737 6.835442 1.297106 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.691196 -2.326424 0.900351 2 6 0 1.281447 -1.412518 0.951732 3 1 0 0.938995 -0.823505 1.800227 4 1 0 2.319916 -1.680685 1.123630 5 6 0 1.148207 -0.635661 -0.343913 6 1 0 1.603526 -1.210544 -1.154861 7 6 0 -0.289108 -0.333143 -0.759258 8 1 0 -0.744340 -1.286406 -1.026679 9 1 0 -0.276909 0.289037 -1.654765 10 6 0 -1.184402 0.310871 0.287843 11 1 0 -1.177692 -0.264723 1.211057 12 6 0 -0.935521 1.775362 0.554133 13 1 0 -1.000169 2.346750 -0.370618 14 1 0 0.061943 1.906053 0.964006 15 1 0 -1.665789 2.164365 1.260230 16 8 0 1.823105 0.619425 -0.281720 17 8 0 3.217659 0.367687 -0.122023 18 1 0 3.558117 0.678079 -0.964191 19 8 0 -2.566964 0.236306 -0.193174 20 8 0 -3.027866 -0.976100 -0.182034 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1183213 0.8355352 0.7402152 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 495.4053586060 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 = 495.3931416272 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006137 0.000970 0.000315 Ang= 0.71 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864482364 A.U. after 16 cycles NFock= 16 Conv=0.54D-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 -0.000447106 -0.000639175 0.000075727 2 6 0.000036976 -0.000091989 0.000085388 3 1 -0.000294627 0.000569879 0.000749282 4 1 0.000666885 -0.000231561 0.000158332 5 6 0.000576828 0.000076064 -0.000797272 6 1 0.000159128 -0.000812849 -0.000768106 7 6 0.000431166 0.000007327 0.000448155 8 1 -0.000075509 -0.000668405 -0.000317571 9 1 -0.000032807 0.000449545 -0.000624286 10 6 -0.000930208 0.000038578 0.000105392 11 1 0.000405302 -0.000689562 0.000753641 12 6 0.000043332 -0.000354101 -0.000320682 13 1 0.000162814 0.000574629 -0.000455597 14 1 0.001031144 0.000163369 0.000242008 15 1 -0.000391139 0.000302845 0.000504011 16 8 -0.000095235 0.001339852 0.000481141 17 8 -0.001805454 -0.000825595 0.002124900 18 1 0.000592759 0.000638425 -0.002063596 19 8 0.000390712 0.001524773 -0.000346898 20 8 -0.000424961 -0.001372048 -0.000033969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124900 RMS 0.000714259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222700 RMS 0.000560647 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= -3.13D-04 DEPred=-3.80D-04 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 8.3752D-01 6.6034D-01 Trust test= 8.23D-01 RLast= 2.20D-01 DXMaxT set to 6.60D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00320 0.00398 0.00492 0.00508 Eigenvalues --- 0.00574 0.01159 0.03144 0.03632 0.04185 Eigenvalues --- 0.04745 0.04860 0.05318 0.05590 0.05695 Eigenvalues --- 0.05708 0.05821 0.07649 0.08066 0.08947 Eigenvalues --- 0.12651 0.15383 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16076 0.17028 0.17429 Eigenvalues --- 0.19020 0.20062 0.22477 0.24984 0.25851 Eigenvalues --- 0.29071 0.29766 0.30221 0.30419 0.33792 Eigenvalues --- 0.34002 0.34077 0.34110 0.34151 0.34214 Eigenvalues --- 0.34301 0.34414 0.34435 0.34623 0.36406 Eigenvalues --- 0.37362 0.40471 0.54113 0.60295 RFO step: Lambda=-1.87698536D-04 EMin= 2.48576164D-03 Quartic linear search produced a step of -0.13153. Iteration 1 RMS(Cart)= 0.04208631 RMS(Int)= 0.00079235 Iteration 2 RMS(Cart)= 0.00093501 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05820 0.00077 0.00027 0.00104 0.00131 2.05952 R2 2.05638 0.00098 0.00033 0.00141 0.00174 2.05811 R3 2.05267 0.00072 0.00029 0.00083 0.00113 2.05379 R4 2.86588 0.00111 -0.00013 0.00334 0.00321 2.86910 R5 2.06616 0.00105 0.00011 0.00226 0.00237 2.06852 R6 2.88448 -0.00057 -0.00057 -0.00031 -0.00088 2.88360 R7 2.69549 0.00045 0.00048 -0.00063 -0.00015 2.69534 R8 2.05925 0.00070 0.00027 0.00086 0.00114 2.06038 R9 2.06075 0.00077 0.00023 0.00117 0.00140 2.06215 R10 2.87383 0.00022 -0.00035 0.00140 0.00105 2.87488 R11 2.05596 0.00101 0.00024 0.00175 0.00199 2.05795 R12 2.85191 0.00079 -0.00015 0.00244 0.00229 2.85420 R13 2.76986 0.00015 0.00099 -0.00274 -0.00175 2.76811 R14 2.05783 0.00068 0.00026 0.00086 0.00112 2.05895 R15 2.05278 0.00106 0.00036 0.00149 0.00185 2.05462 R16 2.05554 0.00070 0.00025 0.00091 0.00116 2.05670 R17 2.69487 -0.00115 0.00209 -0.00910 -0.00701 2.68786 R18 1.81404 0.00222 0.00061 0.00164 0.00225 1.81629 R19 2.45118 0.00144 0.00149 -0.00262 -0.00113 2.45005 A1 1.89697 -0.00004 0.00002 -0.00044 -0.00041 1.89656 A2 1.89486 -0.00008 0.00009 -0.00023 -0.00014 1.89472 A3 1.91975 0.00016 -0.00010 0.00122 0.00111 1.92086 A4 1.88715 -0.00001 0.00028 -0.00101 -0.00073 1.88641 A5 1.94038 -0.00015 0.00010 -0.00134 -0.00124 1.93914 A6 1.92374 0.00011 -0.00038 0.00177 0.00138 1.92512 A7 1.90470 -0.00015 0.00103 0.00004 0.00106 1.90576 A8 2.00063 0.00031 -0.00039 -0.00068 -0.00107 1.99956 A9 1.95186 0.00023 -0.00054 -0.00046 -0.00101 1.95086 A10 1.86975 0.00017 0.00075 0.00064 0.00140 1.87115 A11 1.87334 0.00054 0.00099 0.00494 0.00593 1.87926 A12 1.85773 -0.00108 -0.00175 -0.00406 -0.00581 1.85192 A13 1.86166 0.00052 0.00012 0.00400 0.00413 1.86579 A14 1.90286 0.00038 0.00020 -0.00255 -0.00237 1.90049 A15 2.03860 -0.00170 -0.00158 -0.00282 -0.00441 2.03419 A16 1.87785 -0.00027 0.00046 -0.00029 0.00018 1.87803 A17 1.86867 0.00070 0.00057 0.00435 0.00493 1.87360 A18 1.90751 0.00045 0.00037 -0.00221 -0.00186 1.90565 A19 1.93542 0.00009 0.00028 -0.00301 -0.00275 1.93266 A20 2.02122 -0.00084 -0.00033 -0.00412 -0.00446 2.01676 A21 1.88368 0.00009 -0.00043 0.00220 0.00178 1.88546 A22 1.94190 0.00021 0.00048 -0.00183 -0.00138 1.94053 A23 1.83111 0.00007 0.00065 0.00312 0.00377 1.83488 A24 1.83674 0.00048 -0.00064 0.00508 0.00445 1.84119 A25 1.92788 0.00036 0.00010 0.00167 0.00177 1.92965 A26 1.91214 -0.00010 -0.00042 0.00016 -0.00026 1.91188 A27 1.92929 0.00011 -0.00008 0.00124 0.00115 1.93044 A28 1.88789 -0.00023 0.00020 -0.00259 -0.00239 1.88550 A29 1.90048 -0.00013 0.00006 0.00003 0.00009 1.90057 A30 1.90552 -0.00002 0.00015 -0.00062 -0.00047 1.90505 A31 1.88836 -0.00097 -0.00262 0.00413 0.00151 1.88987 A32 1.76349 -0.00033 -0.00321 0.00743 0.00422 1.76771 A33 1.96048 -0.00017 -0.00204 0.00515 0.00311 1.96359 D1 -1.15014 0.00007 0.00345 -0.01577 -0.01232 -1.16246 D2 0.94651 0.00038 0.00492 -0.01538 -0.01046 0.93605 D3 3.06305 -0.00065 0.00190 -0.02164 -0.01974 3.04331 D4 3.03100 0.00010 0.00343 -0.01516 -0.01173 3.01927 D5 -1.15553 0.00042 0.00489 -0.01476 -0.00987 -1.16541 D6 0.96101 -0.00061 0.00187 -0.02102 -0.01915 0.94186 D7 0.93863 0.00014 0.00326 -0.01418 -0.01092 0.92771 D8 3.03529 0.00045 0.00473 -0.01379 -0.00906 3.02622 D9 -1.13136 -0.00058 0.00171 -0.02005 -0.01834 -1.14970 D10 -1.19297 -0.00014 0.00680 -0.02124 -0.01444 -1.20741 D11 3.06719 -0.00029 0.00610 -0.02174 -0.01564 3.05156 D12 0.89504 0.00007 0.00663 -0.01442 -0.00779 0.88726 D13 0.92297 -0.00002 0.00840 -0.02116 -0.01276 0.91021 D14 -1.10005 -0.00017 0.00770 -0.02166 -0.01396 -1.11401 D15 3.01099 0.00020 0.00823 -0.01434 -0.00611 3.00487 D16 2.92281 0.00017 0.00904 -0.01713 -0.00809 2.91473 D17 0.89980 0.00002 0.00834 -0.01763 -0.00929 0.89051 D18 -1.27236 0.00039 0.00888 -0.01031 -0.00144 -1.27379 D19 1.11504 0.00007 0.00090 -0.00446 -0.00356 1.11148 D20 -0.97349 -0.00023 -0.00067 -0.00739 -0.00807 -0.98156 D21 -2.97089 -0.00016 -0.00115 -0.00849 -0.00964 -2.98053 D22 -0.92425 -0.00017 0.00255 -0.05174 -0.04920 -0.97344 D23 1.30988 -0.00052 0.00319 -0.06061 -0.05741 1.25246 D24 -2.92082 -0.00035 0.00187 -0.05512 -0.05325 -2.97407 D25 1.16001 -0.00006 0.00213 -0.04511 -0.04298 1.11704 D26 -2.88905 -0.00041 0.00277 -0.05397 -0.05120 -2.94024 D27 -0.83656 -0.00024 0.00145 -0.04848 -0.04703 -0.88359 D28 -3.09404 0.00023 0.00318 -0.04423 -0.04106 -3.13510 D29 -0.85991 -0.00011 0.00382 -0.05309 -0.04927 -0.90919 D30 1.19258 0.00005 0.00250 -0.04761 -0.04511 1.14747 D31 0.96580 0.00005 0.00107 0.00105 0.00211 0.96792 D32 -1.11217 0.00018 0.00103 0.00311 0.00413 -1.10804 D33 3.07038 0.00020 0.00115 0.00300 0.00415 3.07453 D34 -3.08646 -0.00035 0.00161 -0.00844 -0.00683 -3.09329 D35 1.11875 -0.00022 0.00156 -0.00638 -0.00481 1.11393 D36 -0.98189 -0.00021 0.00169 -0.00649 -0.00479 -0.98668 D37 -1.11260 0.00008 0.00224 -0.00289 -0.00065 -1.11325 D38 3.09261 0.00021 0.00220 -0.00084 0.00136 3.09398 D39 0.99198 0.00023 0.00233 -0.00095 0.00138 0.99336 D40 1.22579 0.00026 -0.00075 -0.00062 -0.00137 1.22442 D41 -0.83886 0.00007 -0.00120 0.00021 -0.00098 -0.83984 D42 -2.88936 -0.00041 -0.00174 -0.00136 -0.00311 -2.89247 D43 1.96054 -0.00036 0.00516 -0.07391 -0.06875 1.89178 Item Value Threshold Converged? Maximum Force 0.002223 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.131973 0.001800 NO RMS Displacement 0.042145 0.001200 NO Predicted change in Energy=-1.024827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.721572 -2.306779 0.860100 2 6 0 1.301817 -1.385676 0.911658 3 1 0 0.955151 -0.802587 1.763705 4 1 0 2.344287 -1.642525 1.080361 5 6 0 1.154457 -0.604362 -0.381768 6 1 0 1.624150 -1.164877 -1.196258 7 6 0 -0.288218 -0.329580 -0.796094 8 1 0 -0.723257 -1.287060 -1.083746 9 1 0 -0.286166 0.310750 -1.679712 10 6 0 -1.194975 0.281171 0.261822 11 1 0 -1.210434 -0.335727 1.159133 12 6 0 -0.920663 1.727733 0.598650 13 1 0 -0.955732 2.343116 -0.299788 14 1 0 0.073148 1.818540 1.030190 15 1 0 -1.654483 2.101084 1.310437 16 8 0 1.793925 0.668369 -0.306916 17 8 0 3.189961 0.456868 -0.135336 18 1 0 3.527256 0.720557 -0.995855 19 8 0 -2.568509 0.251421 -0.246335 20 8 0 -3.051342 -0.950565 -0.301420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089850 0.000000 3 H 1.770213 1.089107 0.000000 4 H 1.767187 1.086819 1.761293 0.000000 5 C 2.151243 1.518261 2.163809 2.152045 0.000000 6 H 2.519364 2.143819 3.056173 2.435105 1.094615 7 C 2.769832 2.561243 2.884835 3.489268 1.525937 8 H 2.627907 2.844695 3.340621 3.770881 2.117702 9 H 3.783866 3.480625 3.825900 4.283990 2.144174 10 C 3.275450 3.071585 2.837820 4.110594 2.591950 11 H 2.776169 2.734052 2.296350 3.788135 2.835357 12 C 4.363780 3.838060 3.358355 4.717053 3.272004 13 H 5.077422 4.524159 4.219588 5.355397 3.625913 14 H 4.179430 3.433755 2.861167 4.139995 3.005547 15 H 5.027693 4.588706 3.930260 5.482491 4.251251 16 O 3.370960 2.438481 2.674831 2.750939 1.426312 17 O 3.836871 2.838353 3.191701 2.569151 2.308726 18 H 4.525616 3.609349 4.068275 3.360692 2.786161 19 O 4.311985 4.358951 4.191345 5.429799 3.822457 20 O 4.174126 4.539920 4.509837 5.612570 4.220789 6 7 8 9 10 6 H 0.000000 7 C 2.124854 0.000000 8 H 2.353276 1.090308 0.000000 9 H 2.461811 1.091242 1.760461 0.000000 10 C 3.487767 1.521319 2.119534 2.143913 0.000000 11 H 3.777595 2.161812 2.484530 3.054709 1.089022 12 C 4.250290 2.564729 3.458093 2.757057 1.510378 13 H 4.445837 2.799143 3.721131 2.546178 2.150409 14 H 4.032798 2.842590 3.840279 3.121876 2.135890 15 H 5.263027 3.494607 4.251919 3.744139 2.150075 16 O 2.044638 2.360194 3.280758 2.517784 3.067068 17 O 2.491461 3.626684 4.387943 3.806561 4.406389 18 H 2.686417 3.962391 4.701608 3.895868 4.906554 19 O 4.526217 2.416510 2.544236 2.695771 1.464823 20 O 4.765175 2.874922 2.478960 3.337186 2.297938 11 12 13 14 15 11 H 0.000000 12 C 2.157771 0.000000 13 H 3.060967 1.089549 0.000000 14 H 2.510990 1.087260 1.761424 0.000000 15 H 2.481555 1.088358 1.771907 1.772873 0.000000 16 O 3.490513 3.051441 3.219541 2.464106 4.069400 17 O 4.654818 4.364753 4.557604 3.595432 5.316234 18 H 5.310877 4.831235 4.818132 4.152263 5.837401 19 O 2.040698 2.368310 2.641797 3.326218 2.584615 20 O 2.429030 3.538814 3.903834 4.382187 3.723152 16 17 18 19 20 16 O 0.000000 17 O 1.422354 0.000000 18 H 1.865958 0.961141 0.000000 19 O 4.382732 5.763203 6.159563 0.000000 20 O 5.108580 6.400181 6.822965 1.296508 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.700559 -2.299281 0.975435 2 6 0 1.295036 -1.385901 0.985746 3 1 0 0.965795 -0.765119 1.817842 4 1 0 2.335194 -1.652042 1.154315 5 6 0 1.146310 -0.652892 -0.335501 6 1 0 1.599277 -1.251561 -1.132119 7 6 0 -0.296207 -0.372159 -0.746374 8 1 0 -0.748438 -1.333224 -0.992569 9 1 0 -0.293507 0.233501 -1.654106 10 6 0 -1.182947 0.292810 0.295700 11 1 0 -1.198562 -0.288703 1.216334 12 6 0 -0.883589 1.746902 0.573624 13 1 0 -0.918528 2.327636 -0.347595 14 1 0 0.115791 1.839005 0.991823 15 1 0 -1.604484 2.158666 1.277388 16 8 0 1.805507 0.611802 -0.316096 17 8 0 3.199883 0.385648 -0.149782 18 1 0 3.532359 0.610732 -1.023046 19 8 0 -2.561849 0.264591 -0.197796 20 8 0 -3.063176 -0.931063 -0.201684 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1473278 0.8344138 0.7448157 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 496.0051533387 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 = 495.9928240277 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.22D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004384 -0.001892 0.002588 Ang= 0.62 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) = -497.864574030 A.U. after 15 cycles NFock= 15 Conv=0.81D-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 -0.000176061 -0.000273076 -0.000013751 2 6 0.000083582 -0.000095614 -0.000042411 3 1 -0.000239196 0.000329239 0.000225046 4 1 0.000269310 -0.000069811 0.000064656 5 6 -0.000214722 -0.000396219 0.000177826 6 1 0.000134975 -0.000133224 -0.000226699 7 6 -0.000174706 -0.000100392 -0.000160306 8 1 -0.000152694 -0.000199016 -0.000154914 9 1 -0.000130210 0.000159094 -0.000303985 10 6 0.000087462 -0.000117234 0.000574358 11 1 0.000057595 -0.000405502 0.000291698 12 6 -0.000403772 -0.000126958 -0.000024199 13 1 0.000158297 0.000220641 -0.000160244 14 1 0.000103452 0.000075917 0.000007058 15 1 -0.000294360 0.000051746 0.000183154 16 8 -0.000304890 0.000704349 -0.000403496 17 8 0.000373620 -0.000549639 0.001341973 18 1 0.000363011 0.000375867 -0.001135198 19 8 0.000725735 0.002612404 -0.000350811 20 8 -0.000266428 -0.002062574 0.000110245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612404 RMS 0.000554107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006195 RMS 0.000361572 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= -9.17D-05 DEPred=-1.02D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.1106D+00 5.1646D-01 Trust test= 8.94D-01 RLast= 1.72D-01 DXMaxT set to 6.60D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00377 0.00408 0.00487 0.00540 Eigenvalues --- 0.00574 0.01153 0.03275 0.03914 0.04197 Eigenvalues --- 0.04744 0.04914 0.05372 0.05596 0.05668 Eigenvalues --- 0.05695 0.05816 0.07638 0.07971 0.08916 Eigenvalues --- 0.12616 0.15438 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16024 0.16229 0.17015 0.17337 Eigenvalues --- 0.19643 0.20725 0.23253 0.25494 0.27733 Eigenvalues --- 0.29027 0.29754 0.30093 0.30592 0.33779 Eigenvalues --- 0.33994 0.34075 0.34102 0.34146 0.34217 Eigenvalues --- 0.34295 0.34420 0.34440 0.34852 0.36096 Eigenvalues --- 0.37399 0.40404 0.52907 0.61739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.12757303D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93074 0.06926 Iteration 1 RMS(Cart)= 0.03490102 RMS(Int)= 0.00035508 Iteration 2 RMS(Cart)= 0.00048944 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 0.00033 -0.00009 0.00121 0.00112 2.06064 R2 2.05811 0.00043 -0.00012 0.00163 0.00151 2.05963 R3 2.05379 0.00028 -0.00008 0.00103 0.00095 2.05474 R4 2.86910 0.00025 -0.00022 0.00181 0.00159 2.87069 R5 2.06852 0.00029 -0.00016 0.00157 0.00140 2.06993 R6 2.88360 0.00029 0.00006 0.00044 0.00050 2.88410 R7 2.69534 0.00066 0.00001 0.00118 0.00119 2.69653 R8 2.06038 0.00028 -0.00008 0.00103 0.00095 2.06133 R9 2.06215 0.00034 -0.00010 0.00129 0.00120 2.06335 R10 2.87488 0.00044 -0.00007 0.00157 0.00150 2.87638 R11 2.05795 0.00047 -0.00014 0.00185 0.00171 2.05966 R12 2.85420 0.00014 -0.00016 0.00112 0.00096 2.85516 R13 2.76811 -0.00036 0.00012 -0.00187 -0.00175 2.76636 R14 2.05895 0.00025 -0.00008 0.00096 0.00088 2.05983 R15 2.05462 0.00010 -0.00013 0.00085 0.00072 2.05534 R16 2.05670 0.00034 -0.00008 0.00118 0.00110 2.05780 R17 2.68786 0.00077 0.00049 -0.00138 -0.00089 2.68696 R18 1.81629 0.00125 -0.00016 0.00269 0.00253 1.81883 R19 2.45005 0.00201 0.00008 0.00200 0.00208 2.45213 A1 1.89656 0.00007 0.00003 -0.00017 -0.00014 1.89642 A2 1.89472 -0.00001 0.00001 0.00026 0.00027 1.89499 A3 1.92086 0.00003 -0.00008 0.00055 0.00047 1.92133 A4 1.88641 0.00009 0.00005 0.00027 0.00032 1.88673 A5 1.93914 -0.00026 0.00009 -0.00211 -0.00202 1.93712 A6 1.92512 0.00008 -0.00010 0.00123 0.00113 1.92625 A7 1.90576 0.00015 -0.00007 0.00124 0.00117 1.90693 A8 1.99956 -0.00035 0.00007 -0.00182 -0.00175 1.99781 A9 1.95086 0.00008 0.00007 -0.00002 0.00005 1.95091 A10 1.87115 0.00009 -0.00010 0.00098 0.00088 1.87203 A11 1.87926 -0.00016 -0.00041 0.00088 0.00047 1.87974 A12 1.85192 0.00021 0.00040 -0.00112 -0.00072 1.85120 A13 1.86579 0.00003 -0.00029 0.00065 0.00037 1.86616 A14 1.90049 0.00009 0.00016 0.00112 0.00129 1.90178 A15 2.03419 -0.00003 0.00031 -0.00147 -0.00117 2.03303 A16 1.87803 -0.00006 -0.00001 -0.00088 -0.00090 1.87713 A17 1.87360 -0.00011 -0.00034 -0.00039 -0.00073 1.87287 A18 1.90565 0.00007 0.00013 0.00092 0.00105 1.90671 A19 1.93266 -0.00026 0.00019 -0.00142 -0.00123 1.93144 A20 2.01676 0.00085 0.00031 0.00203 0.00234 2.01910 A21 1.88546 -0.00053 -0.00012 -0.00327 -0.00339 1.88207 A22 1.94053 -0.00014 0.00010 0.00103 0.00113 1.94165 A23 1.83488 0.00027 -0.00026 0.00188 0.00162 1.83649 A24 1.84119 -0.00025 -0.00031 -0.00036 -0.00067 1.84052 A25 1.92965 0.00018 -0.00012 0.00162 0.00150 1.93115 A26 1.91188 0.00007 0.00002 0.00021 0.00023 1.91211 A27 1.93044 -0.00015 -0.00008 -0.00031 -0.00039 1.93005 A28 1.88550 -0.00015 0.00017 -0.00189 -0.00173 1.88377 A29 1.90057 0.00001 -0.00001 0.00027 0.00026 1.90084 A30 1.90505 0.00004 0.00003 0.00004 0.00008 1.90513 A31 1.88987 -0.00011 -0.00010 0.00044 0.00033 1.89020 A32 1.76771 -0.00015 -0.00029 0.00114 0.00085 1.76856 A33 1.96359 -0.00136 -0.00022 -0.00342 -0.00363 1.95996 D1 -1.16246 -0.00004 0.00085 -0.00291 -0.00206 -1.16452 D2 0.93605 -0.00005 0.00072 -0.00196 -0.00124 0.93481 D3 3.04331 0.00002 0.00137 -0.00480 -0.00344 3.03988 D4 3.01927 0.00003 0.00081 -0.00169 -0.00088 3.01839 D5 -1.16541 0.00001 0.00068 -0.00074 -0.00006 -1.16547 D6 0.94186 0.00008 0.00133 -0.00358 -0.00226 0.93960 D7 0.92771 0.00002 0.00076 -0.00146 -0.00071 0.92701 D8 3.02622 0.00000 0.00063 -0.00052 0.00011 3.02633 D9 -1.14970 0.00008 0.00127 -0.00336 -0.00209 -1.15178 D10 -1.20741 -0.00005 0.00100 -0.04061 -0.03961 -1.24702 D11 3.05156 -0.00005 0.00108 -0.04048 -0.03940 3.01216 D12 0.88726 -0.00020 0.00054 -0.04156 -0.04102 0.84624 D13 0.91021 -0.00003 0.00088 -0.03949 -0.03860 0.87160 D14 -1.11401 -0.00003 0.00097 -0.03937 -0.03840 -1.15241 D15 3.00487 -0.00017 0.00042 -0.04044 -0.04002 2.96486 D16 2.91473 -0.00008 0.00056 -0.03856 -0.03800 2.87673 D17 0.89051 -0.00007 0.00064 -0.03844 -0.03780 0.85271 D18 -1.27379 -0.00022 0.00010 -0.03951 -0.03941 -1.31321 D19 1.11148 0.00007 0.00025 -0.00482 -0.00457 1.10691 D20 -0.98156 -0.00005 0.00056 -0.00690 -0.00634 -0.98790 D21 -2.98053 -0.00018 0.00067 -0.00789 -0.00722 -2.98776 D22 -0.97344 -0.00005 0.00341 -0.01871 -0.01530 -0.98875 D23 1.25246 0.00023 0.00398 -0.01683 -0.01285 1.23961 D24 -2.97407 0.00006 0.00369 -0.01836 -0.01467 -2.98874 D25 1.11704 -0.00012 0.00298 -0.01911 -0.01614 1.10090 D26 -2.94024 0.00016 0.00355 -0.01723 -0.01368 -2.95393 D27 -0.88359 -0.00001 0.00326 -0.01876 -0.01550 -0.89909 D28 -3.13510 -0.00021 0.00284 -0.01989 -0.01704 3.13105 D29 -0.90919 0.00007 0.00341 -0.01801 -0.01459 -0.92378 D30 1.14747 -0.00010 0.00312 -0.01954 -0.01641 1.13105 D31 0.96792 -0.00024 -0.00015 -0.00809 -0.00823 0.95969 D32 -1.10804 -0.00021 -0.00029 -0.00688 -0.00717 -1.11521 D33 3.07453 -0.00021 -0.00029 -0.00688 -0.00717 3.06736 D34 -3.09329 -0.00001 0.00047 -0.00741 -0.00694 -3.10023 D35 1.11393 0.00002 0.00033 -0.00621 -0.00588 1.10806 D36 -0.98668 0.00002 0.00033 -0.00621 -0.00588 -0.99256 D37 -1.11325 0.00010 0.00005 -0.00492 -0.00488 -1.11813 D38 3.09398 0.00013 -0.00009 -0.00372 -0.00382 3.09016 D39 0.99336 0.00013 -0.00010 -0.00372 -0.00381 0.98955 D40 1.22442 -0.00033 0.00009 -0.00237 -0.00227 1.22215 D41 -0.83984 0.00009 0.00007 -0.00012 -0.00005 -0.83989 D42 -2.89247 0.00024 0.00022 -0.00198 -0.00176 -2.89423 D43 1.89178 0.00003 0.00476 -0.02441 -0.01965 1.87214 Item Value Threshold Converged? Maximum Force 0.002006 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.121747 0.001800 NO RMS Displacement 0.034925 0.001200 NO Predicted change in Energy=-3.289750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.709175 -2.266379 0.903085 2 6 0 1.298706 -1.349359 0.927506 3 1 0 0.958268 -0.738161 1.763230 4 1 0 2.339439 -1.611217 1.102373 5 6 0 1.155338 -0.601876 -0.387177 6 1 0 1.619128 -1.187564 -1.188223 7 6 0 -0.286883 -0.327003 -0.803985 8 1 0 -0.718617 -1.283005 -1.103209 9 1 0 -0.284927 0.322528 -1.681651 10 6 0 -1.198867 0.268792 0.259096 11 1 0 -1.226238 -0.368038 1.143200 12 6 0 -0.921238 1.707212 0.628757 13 1 0 -0.937387 2.341766 -0.257366 14 1 0 0.066596 1.783653 1.077424 15 1 0 -1.664383 2.070823 1.336789 16 8 0 1.803844 0.668560 -0.347324 17 8 0 3.197428 0.452950 -0.165182 18 1 0 3.538332 0.671705 -1.038282 19 8 0 -2.565619 0.257584 -0.265172 20 8 0 -3.050150 -0.943100 -0.351061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090444 0.000000 3 H 1.771256 1.089907 0.000000 4 H 1.768252 1.087324 1.762553 0.000000 5 C 2.152767 1.519103 2.163714 2.153979 0.000000 6 H 2.522980 2.145963 3.057740 2.438270 1.095358 7 C 2.769008 2.560736 2.882715 3.490126 1.526200 8 H 2.651572 2.863180 3.365304 3.784710 2.118571 9 H 3.790982 3.480057 3.812847 4.286894 2.145821 10 C 3.237660 3.050091 2.815956 4.094528 2.591913 11 H 2.721614 2.717509 2.300760 3.776402 2.840534 12 C 4.303828 3.789463 3.286247 4.676355 3.267441 13 H 5.029196 4.475314 4.142736 5.311549 3.614052 14 H 4.104396 3.369916 2.761332 4.085533 3.003525 15 H 4.963185 4.543683 3.866593 5.444535 4.250436 16 O 3.372787 2.439745 2.673631 2.754246 1.426940 17 O 3.837623 2.836799 3.186119 2.569752 2.309129 18 H 4.517231 3.600687 4.061147 3.351340 2.779318 19 O 4.296451 4.351753 4.186132 5.424223 3.820873 20 O 4.178096 4.551080 4.536480 5.621968 4.219463 6 7 8 9 10 6 H 0.000000 7 C 2.126285 0.000000 8 H 2.341237 1.090811 0.000000 9 H 2.479774 1.091875 1.760800 0.000000 10 C 3.486661 1.522112 2.120044 2.145850 0.000000 11 H 3.768722 2.162313 2.478143 3.056588 1.089927 12 C 4.258475 2.567719 3.461525 2.767711 1.510887 13 H 4.456281 2.800763 3.728575 2.555703 2.152284 14 H 4.046189 2.849476 3.843970 3.141807 2.136788 15 H 5.270126 3.497140 4.253965 3.751056 2.150685 16 O 2.046076 2.360259 3.277617 2.502624 3.089309 17 O 2.495783 3.627234 4.385071 3.800459 4.420559 18 H 2.676323 3.960377 4.684733 3.892706 4.928142 19 O 4.522454 2.413441 2.546986 2.685552 1.463896 20 O 4.750028 2.867117 2.473319 3.319449 2.295261 11 12 13 14 15 11 H 0.000000 12 C 2.159708 0.000000 13 H 3.063993 1.090015 0.000000 14 H 2.511079 1.087640 1.761004 0.000000 15 H 2.485455 1.088939 1.772925 1.773704 0.000000 16 O 3.532363 3.075321 3.212795 2.508261 4.102582 17 O 4.685585 4.378004 4.546737 3.621734 5.339536 18 H 5.342382 4.872274 4.840557 4.214925 5.887847 19 O 2.041777 2.367386 2.644809 3.325658 2.581925 20 O 2.426967 3.537862 3.906775 4.380623 3.721951 16 17 18 19 20 16 O 0.000000 17 O 1.421880 0.000000 18 H 1.867052 0.962483 0.000000 19 O 4.389516 5.767225 6.166637 0.000000 20 O 5.114560 6.404354 6.818208 1.297609 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.685114 -2.241298 1.066069 2 6 0 1.289496 -1.334229 1.034187 3 1 0 0.967330 -0.672179 1.837801 4 1 0 2.327600 -1.603228 1.213778 5 6 0 1.144924 -0.658338 -0.318568 6 1 0 1.591180 -1.295047 -1.090103 7 6 0 -0.296820 -0.383074 -0.736765 8 1 0 -0.746823 -1.346876 -0.978533 9 1 0 -0.293270 0.216792 -1.649092 10 6 0 -1.188391 0.285647 0.299931 11 1 0 -1.217082 -0.300761 1.218213 12 6 0 -0.884017 1.737513 0.586675 13 1 0 -0.898895 2.322260 -0.333098 14 1 0 0.109377 1.822271 1.021351 15 1 0 -1.614076 2.152000 1.280219 16 8 0 1.814096 0.601433 -0.355188 17 8 0 3.205804 0.373158 -0.174127 18 1 0 3.541375 0.537602 -1.061101 19 8 0 -2.560350 0.268113 -0.210376 20 8 0 -3.064921 -0.927287 -0.225091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1615250 0.8297604 0.7468630 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 495.9655787935 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 = 495.9531861599 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.17D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007662 0.000436 0.000527 Ang= 0.88 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) = -497.864599704 A.U. after 15 cycles NFock= 15 Conv=0.96D-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 0.000031207 0.000025160 -0.000054225 2 6 0.000204023 -0.000023733 -0.000031992 3 1 -0.000016865 -0.000011567 -0.000104740 4 1 -0.000092712 0.000027690 -0.000036026 5 6 -0.000115173 -0.000480706 0.000212720 6 1 0.000063108 0.000153460 0.000148012 7 6 -0.000056888 -0.000126051 -0.000030781 8 1 -0.000124439 0.000169172 0.000025181 9 1 -0.000032834 -0.000055228 0.000096982 10 6 0.000210029 0.000097899 0.000140417 11 1 -0.000046414 0.000099938 -0.000166902 12 6 -0.000060057 -0.000170552 -0.000097788 13 1 0.000086288 -0.000085167 0.000073397 14 1 0.000017531 0.000105983 -0.000016697 15 1 0.000034375 -0.000103483 -0.000016520 16 8 -0.000773295 0.000445939 -0.000324313 17 8 0.000935914 -0.000221911 0.000205974 18 1 -0.000057342 0.000090117 0.000031270 19 8 0.000276692 0.001241481 -0.000065189 20 8 -0.000483147 -0.001178442 0.000011218 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241481 RMS 0.000311269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269604 RMS 0.000186630 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= -2.57D-05 DEPred=-3.29D-05 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.1106D+00 3.8935D-01 Trust test= 7.80D-01 RLast= 1.30D-01 DXMaxT set to 6.60D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00191 0.00405 0.00410 0.00503 0.00542 Eigenvalues --- 0.00624 0.01143 0.03352 0.03881 0.04214 Eigenvalues --- 0.04746 0.04919 0.05370 0.05605 0.05658 Eigenvalues --- 0.05689 0.05809 0.07642 0.08029 0.08929 Eigenvalues --- 0.12609 0.15373 0.15964 0.16000 0.16000 Eigenvalues --- 0.16001 0.16093 0.16201 0.17049 0.17262 Eigenvalues --- 0.19548 0.21177 0.23140 0.25593 0.26826 Eigenvalues --- 0.29079 0.29847 0.30289 0.31369 0.33789 Eigenvalues --- 0.34009 0.34048 0.34110 0.34175 0.34225 Eigenvalues --- 0.34256 0.34407 0.34450 0.34860 0.37399 Eigenvalues --- 0.37757 0.40493 0.52508 0.59498 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.09396003D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78646 0.18014 0.03340 Iteration 1 RMS(Cart)= 0.00990490 RMS(Int)= 0.00007398 Iteration 2 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06064 -0.00004 -0.00028 0.00036 0.00007 2.06071 R2 2.05963 -0.00008 -0.00038 0.00037 -0.00001 2.05961 R3 2.05474 -0.00010 -0.00024 0.00019 -0.00006 2.05469 R4 2.87069 -0.00019 -0.00045 0.00007 -0.00038 2.87031 R5 2.06993 -0.00016 -0.00038 0.00011 -0.00027 2.06966 R6 2.88410 0.00018 -0.00008 0.00073 0.00066 2.88476 R7 2.69653 0.00032 -0.00025 0.00119 0.00094 2.69746 R8 2.06133 -0.00011 -0.00024 0.00016 -0.00008 2.06126 R9 2.06335 -0.00011 -0.00030 0.00021 -0.00009 2.06326 R10 2.87638 -0.00011 -0.00036 0.00030 -0.00006 2.87632 R11 2.05966 -0.00019 -0.00043 0.00017 -0.00026 2.05940 R12 2.85516 -0.00024 -0.00028 -0.00018 -0.00046 2.85470 R13 2.76636 0.00021 0.00043 0.00035 0.00078 2.76714 R14 2.05983 -0.00011 -0.00023 0.00014 -0.00009 2.05974 R15 2.05534 0.00002 -0.00022 0.00032 0.00011 2.05545 R16 2.05780 -0.00007 -0.00027 0.00029 0.00002 2.05781 R17 2.68696 0.00091 0.00043 0.00239 0.00281 2.68978 R18 1.81883 -0.00003 -0.00062 0.00093 0.00031 1.81914 R19 2.45213 0.00127 -0.00041 0.00259 0.00219 2.45431 A1 1.89642 0.00006 0.00004 0.00015 0.00019 1.89661 A2 1.89499 0.00002 -0.00005 0.00013 0.00007 1.89506 A3 1.92133 -0.00005 -0.00014 -0.00017 -0.00030 1.92102 A4 1.88673 0.00005 -0.00004 0.00044 0.00040 1.88713 A5 1.93712 -0.00007 0.00047 -0.00078 -0.00030 1.93682 A6 1.92625 0.00000 -0.00029 0.00025 -0.00004 1.92621 A7 1.90693 -0.00013 -0.00028 0.00002 -0.00027 1.90666 A8 1.99781 0.00017 0.00041 0.00021 0.00062 1.99843 A9 1.95091 0.00006 0.00002 0.00002 0.00004 1.95095 A10 1.87203 0.00009 -0.00023 0.00126 0.00103 1.87306 A11 1.87974 0.00001 -0.00030 -0.00041 -0.00071 1.87903 A12 1.85120 -0.00020 0.00035 -0.00110 -0.00076 1.85044 A13 1.86616 0.00019 -0.00022 0.00184 0.00162 1.86777 A14 1.90178 0.00000 -0.00020 -0.00015 -0.00035 1.90143 A15 2.03303 -0.00008 0.00040 -0.00059 -0.00019 2.03283 A16 1.87713 -0.00003 0.00019 -0.00035 -0.00016 1.87697 A17 1.87287 -0.00004 -0.00001 0.00007 0.00006 1.87293 A18 1.90671 -0.00004 -0.00016 -0.00075 -0.00091 1.90579 A19 1.93144 0.00006 0.00035 0.00013 0.00049 1.93193 A20 2.01910 -0.00013 -0.00035 0.00041 0.00006 2.01916 A21 1.88207 0.00010 0.00066 -0.00073 -0.00007 1.88200 A22 1.94165 0.00003 -0.00019 0.00040 0.00020 1.94186 A23 1.83649 -0.00005 -0.00047 0.00026 -0.00022 1.83628 A24 1.84052 0.00000 -0.00001 -0.00057 -0.00057 1.83995 A25 1.93115 -0.00002 -0.00038 0.00036 -0.00002 1.93113 A26 1.91211 0.00016 -0.00004 0.00068 0.00064 1.91276 A27 1.93005 -0.00012 0.00004 -0.00064 -0.00059 1.92946 A28 1.88377 -0.00009 0.00045 -0.00087 -0.00042 1.88335 A29 1.90084 0.00008 -0.00006 0.00045 0.00039 1.90123 A30 1.90513 -0.00001 0.00000 0.00000 0.00000 1.90513 A31 1.89020 0.00007 -0.00012 -0.00013 -0.00026 1.88994 A32 1.76856 -0.00011 -0.00032 -0.00087 -0.00120 1.76736 A33 1.95996 -0.00007 0.00067 -0.00161 -0.00094 1.95902 D1 -1.16452 -0.00004 0.00085 0.00147 0.00233 -1.16219 D2 0.93481 0.00009 0.00061 0.00325 0.00387 0.93868 D3 3.03988 -0.00001 0.00139 0.00196 0.00335 3.04323 D4 3.01839 -0.00003 0.00058 0.00190 0.00248 3.02087 D5 -1.16547 0.00010 0.00034 0.00368 0.00402 -1.16144 D6 0.93960 0.00000 0.00112 0.00238 0.00351 0.94311 D7 0.92701 -0.00005 0.00052 0.00168 0.00220 0.92921 D8 3.02633 0.00008 0.00028 0.00346 0.00374 3.03008 D9 -1.15178 -0.00002 0.00106 0.00217 0.00323 -1.14856 D10 -1.24702 0.00007 0.00894 0.00003 0.00897 -1.23805 D11 3.01216 -0.00001 0.00894 -0.00046 0.00848 3.02063 D12 0.84624 0.00011 0.00902 0.00112 0.01014 0.85638 D13 0.87160 0.00007 0.00867 0.00110 0.00977 0.88137 D14 -1.15241 0.00000 0.00867 0.00061 0.00928 -1.14313 D15 2.96486 0.00012 0.00875 0.00219 0.01094 2.97580 D16 2.87673 0.00003 0.00838 0.00069 0.00908 2.88580 D17 0.85271 -0.00004 0.00838 0.00020 0.00858 0.86130 D18 -1.31321 0.00007 0.00846 0.00178 0.01025 -1.30296 D19 1.10691 -0.00013 0.00109 -0.00474 -0.00365 1.10326 D20 -0.98790 -0.00001 0.00162 -0.00451 -0.00288 -0.99079 D21 -2.98776 -0.00002 0.00186 -0.00524 -0.00337 -2.99113 D22 -0.98875 -0.00009 0.00491 -0.00791 -0.00300 -0.99175 D23 1.23961 -0.00011 0.00466 -0.00688 -0.00222 1.23739 D24 -2.98874 -0.00012 0.00491 -0.00787 -0.00296 -2.99170 D25 1.10090 0.00008 0.00488 -0.00587 -0.00099 1.09991 D26 -2.95393 0.00006 0.00463 -0.00485 -0.00021 -2.95414 D27 -0.89909 0.00004 0.00488 -0.00583 -0.00095 -0.90004 D28 3.13105 0.00001 0.00501 -0.00663 -0.00162 3.12942 D29 -0.92378 -0.00001 0.00476 -0.00561 -0.00084 -0.92462 D30 1.13105 -0.00003 0.00501 -0.00659 -0.00158 1.12947 D31 0.95969 0.00001 0.00169 -0.00284 -0.00115 0.95853 D32 -1.11521 0.00002 0.00139 -0.00242 -0.00102 -1.11623 D33 3.06736 0.00002 0.00139 -0.00246 -0.00107 3.06629 D34 -3.10023 0.00000 0.00171 -0.00194 -0.00023 -3.10046 D35 1.10806 0.00002 0.00142 -0.00152 -0.00010 1.10795 D36 -0.99256 0.00001 0.00141 -0.00156 -0.00014 -0.99270 D37 -1.11813 -0.00004 0.00106 -0.00176 -0.00070 -1.11883 D38 3.09016 -0.00002 0.00077 -0.00134 -0.00057 3.08959 D39 0.98955 -0.00003 0.00077 -0.00138 -0.00061 0.98893 D40 1.22215 0.00014 0.00053 0.00781 0.00835 1.23049 D41 -0.83989 0.00004 0.00004 0.00788 0.00792 -0.83197 D42 -2.89423 0.00003 0.00048 0.00757 0.00805 -2.88618 D43 1.87214 0.00016 0.00649 0.01778 0.02427 1.89641 Item Value Threshold Converged? Maximum Force 0.001270 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.051000 0.001800 NO RMS Displacement 0.009917 0.001200 NO Predicted change in Energy=-9.471450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.715948 -2.277663 0.894282 2 6 0 1.300233 -1.357394 0.923771 3 1 0 0.955101 -0.751733 1.761590 4 1 0 2.342239 -1.614069 1.098556 5 6 0 1.154015 -0.604996 -0.387559 6 1 0 1.620020 -1.185652 -1.190786 7 6 0 -0.289226 -0.331476 -0.802996 8 1 0 -0.723300 -1.287821 -1.097554 9 1 0 -0.288340 0.314573 -1.683172 10 6 0 -1.198412 0.270709 0.258834 11 1 0 -1.226926 -0.362377 1.145415 12 6 0 -0.917208 1.709789 0.622173 13 1 0 -0.932033 2.340513 -0.266645 14 1 0 0.070942 1.786451 1.070244 15 1 0 -1.659528 2.077667 1.328880 16 8 0 1.799055 0.667598 -0.342821 17 8 0 3.194147 0.454875 -0.157230 18 1 0 3.538260 0.698693 -1.022581 19 8 0 -2.566109 0.261260 -0.264157 20 8 0 -3.056933 -0.939077 -0.335416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090483 0.000000 3 H 1.771406 1.089900 0.000000 4 H 1.768306 1.087294 1.762779 0.000000 5 C 2.152402 1.518903 2.163316 2.153751 0.000000 6 H 2.521377 2.145485 3.057274 2.438489 1.095215 7 C 2.771060 2.561369 2.881330 3.490781 1.526547 8 H 2.649271 2.860993 3.358440 3.785085 2.120060 9 H 3.790983 3.480688 3.814385 4.286913 2.145835 10 C 3.250042 3.055502 2.818028 4.098016 2.592026 11 H 2.739736 2.725017 2.300545 3.782575 2.842139 12 C 4.317525 3.796791 3.295892 4.679634 3.266153 13 H 5.038963 4.480471 4.151746 5.312566 3.611404 14 H 4.118740 3.378813 2.775261 4.089393 3.002874 15 H 4.980026 4.552356 3.876729 5.449413 4.249572 16 O 3.373145 2.440015 2.674940 2.752930 1.427436 17 O 3.835872 2.835453 3.186080 2.565790 2.310523 18 H 4.527527 3.608953 4.065471 3.358356 2.790605 19 O 4.308133 4.356583 4.186732 5.428234 3.821642 20 O 4.187912 4.554716 4.530888 5.626984 4.224502 6 7 8 9 10 6 H 0.000000 7 C 2.127255 0.000000 8 H 2.347398 1.090770 0.000000 9 H 2.476885 1.091829 1.760626 0.000000 10 C 3.487972 1.522081 2.120032 2.145120 0.000000 11 H 3.773687 2.162532 2.478104 3.056159 1.089788 12 C 4.255341 2.567535 3.461319 2.767078 1.510643 13 H 4.449815 2.800072 3.728108 2.554471 2.152016 14 H 4.042932 2.850328 3.844648 3.142739 2.137083 15 H 5.268150 3.496655 4.253306 3.749815 2.150052 16 O 2.045883 2.360260 3.279567 2.505671 3.082908 17 O 2.497487 3.628946 4.389486 3.804721 4.416062 18 H 2.694196 3.969774 4.702419 3.902153 4.925572 19 O 4.525027 2.413686 2.547577 2.684152 1.464310 20 O 4.760919 2.871936 2.479581 3.324634 2.295826 11 12 13 14 15 11 H 0.000000 12 C 2.159532 0.000000 13 H 3.063738 1.089967 0.000000 14 H 2.511488 1.087697 1.760743 0.000000 15 H 2.484877 1.088948 1.773143 1.773760 0.000000 16 O 3.525940 3.065201 3.203636 2.496990 4.092025 17 O 4.680884 4.368698 4.537947 3.610291 5.329178 18 H 5.341635 4.855793 4.821880 4.193498 5.869236 19 O 2.041869 2.367001 2.644523 3.325789 2.580502 20 O 2.423710 3.537216 3.908407 4.380410 3.717979 16 17 18 19 20 16 O 0.000000 17 O 1.423368 0.000000 18 H 1.867585 0.962648 0.000000 19 O 4.384741 5.764501 6.166836 0.000000 20 O 5.114888 6.407095 6.830158 1.298767 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.694048 -2.258622 1.043685 2 6 0 1.292848 -1.347522 1.021547 3 1 0 0.965646 -0.695265 1.831104 4 1 0 2.332444 -1.611821 1.199297 5 6 0 1.145137 -0.659388 -0.324455 6 1 0 1.593928 -1.286885 -1.101842 7 6 0 -0.297789 -0.383864 -0.739660 8 1 0 -0.749638 -1.346654 -0.981833 9 1 0 -0.295728 0.217267 -1.651102 10 6 0 -1.186743 0.285173 0.299032 11 1 0 -1.216161 -0.302249 1.216478 12 6 0 -0.879533 1.735924 0.587105 13 1 0 -0.893505 2.321571 -0.332053 14 1 0 0.114158 1.819032 1.021566 15 1 0 -1.608876 2.150542 1.281338 16 8 0 1.810317 0.603338 -0.349599 17 8 0 3.203731 0.377806 -0.166544 18 1 0 3.542852 0.572495 -1.046195 19 8 0 -2.559625 0.271528 -0.210095 20 8 0 -3.069759 -0.922841 -0.216494 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1609520 0.8304428 0.7463186 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 495.8976667440 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 = 495.8852892328 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.19D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002310 -0.000274 0.000117 Ang= -0.27 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) = -497.864609730 A.U. after 15 cycles NFock= 15 Conv=0.31D-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 0.000034807 0.000066038 -0.000031254 2 6 0.000024118 0.000050427 0.000020259 3 1 0.000003654 -0.000052872 -0.000049803 4 1 -0.000088538 0.000022647 -0.000028469 5 6 0.000089096 -0.000247595 0.000027088 6 1 -0.000030144 0.000082848 0.000072353 7 6 0.000061420 0.000005657 -0.000016501 8 1 0.000009668 0.000070378 0.000026617 9 1 -0.000017063 -0.000046687 0.000048441 10 6 -0.000015195 0.000119136 0.000101004 11 1 -0.000018967 0.000051000 -0.000110841 12 6 0.000007987 -0.000013570 0.000054232 13 1 0.000042473 -0.000046510 0.000054271 14 1 -0.000062388 0.000042516 -0.000030576 15 1 0.000030873 -0.000057425 -0.000045461 16 8 -0.000229894 0.000177713 -0.000173600 17 8 0.000317474 -0.000094019 -0.000107486 18 1 -0.000213655 -0.000049238 0.000207056 19 8 0.000150706 0.000115296 -0.000015970 20 8 -0.000096434 -0.000195739 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317474 RMS 0.000099638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274963 RMS 0.000068236 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= -1.00D-05 DEPred=-9.47D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 1.1106D+00 1.2705D-01 Trust test= 1.06D+00 RLast= 4.23D-02 DXMaxT set to 6.60D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00395 0.00418 0.00505 0.00547 Eigenvalues --- 0.00604 0.01148 0.03400 0.03895 0.04177 Eigenvalues --- 0.04744 0.04939 0.05409 0.05600 0.05678 Eigenvalues --- 0.05691 0.05808 0.07685 0.08040 0.08882 Eigenvalues --- 0.12591 0.15198 0.15715 0.16000 0.16001 Eigenvalues --- 0.16008 0.16073 0.16170 0.16942 0.17271 Eigenvalues --- 0.19503 0.21198 0.24090 0.25433 0.27502 Eigenvalues --- 0.29130 0.29821 0.30290 0.31415 0.33791 Eigenvalues --- 0.34010 0.34063 0.34112 0.34177 0.34225 Eigenvalues --- 0.34251 0.34417 0.34478 0.35053 0.36597 Eigenvalues --- 0.37863 0.41476 0.54823 0.57632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.82393435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10452 -0.05561 -0.05964 0.01073 Iteration 1 RMS(Cart)= 0.00331216 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06071 -0.00007 0.00005 -0.00019 -0.00014 2.06058 R2 2.05961 -0.00007 0.00005 -0.00018 -0.00013 2.05949 R3 2.05469 -0.00009 0.00003 -0.00027 -0.00024 2.05445 R4 2.87031 -0.00012 0.00000 -0.00034 -0.00033 2.86998 R5 2.06966 -0.00011 0.00002 -0.00030 -0.00029 2.06937 R6 2.88476 -0.00010 0.00010 -0.00028 -0.00018 2.88458 R7 2.69746 -0.00003 0.00016 0.00000 0.00016 2.69762 R8 2.06126 -0.00007 0.00003 -0.00020 -0.00018 2.06108 R9 2.06326 -0.00007 0.00003 -0.00018 -0.00014 2.06311 R10 2.87632 -0.00001 0.00006 0.00003 0.00008 2.87640 R11 2.05940 -0.00012 0.00003 -0.00036 -0.00032 2.05908 R12 2.85470 -0.00006 -0.00003 -0.00012 -0.00014 2.85456 R13 2.76714 -0.00004 0.00001 -0.00004 -0.00002 2.76712 R14 2.05974 -0.00007 0.00002 -0.00020 -0.00017 2.05957 R15 2.05545 -0.00007 0.00003 -0.00013 -0.00011 2.05534 R16 2.05781 -0.00007 0.00004 -0.00018 -0.00014 2.05767 R17 2.68978 0.00014 0.00033 0.00045 0.00078 2.69055 R18 1.81914 -0.00027 0.00013 -0.00050 -0.00036 1.81878 R19 2.45431 0.00022 0.00034 0.00049 0.00084 2.45515 A1 1.89661 0.00001 0.00002 0.00000 0.00002 1.89663 A2 1.89506 0.00002 0.00002 0.00000 0.00002 1.89508 A3 1.92102 -0.00005 -0.00002 -0.00044 -0.00046 1.92057 A4 1.88713 0.00001 0.00007 0.00020 0.00026 1.88739 A5 1.93682 0.00003 -0.00012 0.00026 0.00015 1.93696 A6 1.92621 -0.00001 0.00004 -0.00002 0.00002 1.92623 A7 1.90666 0.00000 0.00002 0.00021 0.00023 1.90689 A8 1.99843 -0.00001 -0.00001 0.00008 0.00007 1.99850 A9 1.95095 0.00006 0.00002 0.00033 0.00034 1.95129 A10 1.87306 0.00002 0.00014 0.00028 0.00042 1.87348 A11 1.87903 -0.00002 -0.00011 -0.00028 -0.00039 1.87864 A12 1.85044 -0.00006 -0.00005 -0.00067 -0.00072 1.84973 A13 1.86777 0.00000 0.00014 0.00020 0.00035 1.86812 A14 1.90143 -0.00002 0.00005 -0.00002 0.00003 1.90146 A15 2.03283 0.00007 -0.00003 0.00035 0.00032 2.03315 A16 1.87697 0.00001 -0.00006 -0.00017 -0.00023 1.87674 A17 1.87293 -0.00004 -0.00008 -0.00028 -0.00036 1.87256 A18 1.90579 -0.00002 -0.00002 -0.00012 -0.00015 1.90565 A19 1.93193 -0.00001 0.00002 -0.00011 -0.00009 1.93184 A20 2.01916 0.00009 0.00017 0.00046 0.00063 2.01978 A21 1.88200 -0.00010 -0.00019 -0.00049 -0.00069 1.88132 A22 1.94186 -0.00004 0.00009 -0.00010 -0.00001 1.94185 A23 1.83628 0.00000 0.00002 -0.00040 -0.00039 1.83589 A24 1.83995 0.00005 -0.00014 0.00057 0.00043 1.84039 A25 1.93113 0.00000 0.00005 0.00002 0.00007 1.93120 A26 1.91276 0.00007 0.00008 0.00056 0.00064 1.91340 A27 1.92946 -0.00006 -0.00009 -0.00039 -0.00049 1.92897 A28 1.88335 -0.00004 -0.00010 -0.00038 -0.00049 1.88287 A29 1.90123 0.00003 0.00005 0.00021 0.00027 1.90150 A30 1.90513 0.00000 0.00001 -0.00002 -0.00001 1.90512 A31 1.88994 -0.00027 -0.00003 -0.00107 -0.00110 1.88885 A32 1.76736 -0.00023 -0.00013 -0.00140 -0.00152 1.76584 A33 1.95902 0.00003 -0.00031 0.00039 0.00008 1.95910 D1 -1.16219 0.00000 0.00027 0.00081 0.00108 -1.16111 D2 0.93868 0.00003 0.00046 0.00138 0.00184 0.94052 D3 3.04323 -0.00001 0.00039 0.00081 0.00121 3.04444 D4 3.02087 0.00001 0.00034 0.00092 0.00127 3.02214 D5 -1.16144 0.00003 0.00052 0.00150 0.00202 -1.15942 D6 0.94311 0.00000 0.00046 0.00093 0.00139 0.94450 D7 0.92921 -0.00001 0.00031 0.00052 0.00083 0.93004 D8 3.03008 0.00001 0.00049 0.00109 0.00159 3.03166 D9 -1.14856 -0.00002 0.00043 0.00052 0.00095 -1.14760 D10 -1.23805 0.00000 -0.00084 -0.00165 -0.00250 -1.24054 D11 3.02063 0.00001 -0.00087 -0.00156 -0.00243 3.01820 D12 0.85638 -0.00001 -0.00086 -0.00164 -0.00250 0.85388 D13 0.88137 0.00002 -0.00073 -0.00113 -0.00186 0.87952 D14 -1.14313 0.00002 -0.00076 -0.00103 -0.00179 -1.14492 D15 2.97580 0.00000 -0.00075 -0.00111 -0.00186 2.97394 D16 2.88580 -0.00003 -0.00082 -0.00163 -0.00245 2.88335 D17 0.86130 -0.00002 -0.00085 -0.00153 -0.00238 0.85891 D18 -1.30296 -0.00004 -0.00084 -0.00161 -0.00245 -1.30541 D19 1.10326 0.00001 -0.00057 -0.00036 -0.00092 1.10234 D20 -0.99079 -0.00001 -0.00053 -0.00063 -0.00116 -0.99194 D21 -2.99113 0.00000 -0.00060 -0.00051 -0.00111 -2.99224 D22 -0.99175 -0.00002 -0.00053 -0.00302 -0.00355 -0.99530 D23 1.23739 -0.00001 -0.00025 -0.00286 -0.00311 1.23428 D24 -2.99170 0.00004 -0.00046 -0.00220 -0.00266 -2.99436 D25 1.09991 -0.00002 -0.00043 -0.00274 -0.00317 1.09674 D26 -2.95414 0.00000 -0.00014 -0.00258 -0.00272 -2.95686 D27 -0.90004 0.00004 -0.00035 -0.00192 -0.00228 -0.90232 D28 3.12942 -0.00004 -0.00056 -0.00315 -0.00371 3.12571 D29 -0.92462 -0.00003 -0.00027 -0.00299 -0.00327 -0.92789 D30 1.12947 0.00002 -0.00048 -0.00234 -0.00282 1.12665 D31 0.95853 -0.00003 -0.00055 -0.00151 -0.00205 0.95648 D32 -1.11623 -0.00003 -0.00050 -0.00140 -0.00190 -1.11814 D33 3.06629 -0.00003 -0.00051 -0.00148 -0.00199 3.06430 D34 -3.10046 0.00000 -0.00029 -0.00135 -0.00164 -3.10211 D35 1.10795 0.00000 -0.00025 -0.00125 -0.00149 1.10646 D36 -0.99270 0.00000 -0.00025 -0.00133 -0.00158 -0.99428 D37 -1.11883 0.00001 -0.00030 -0.00156 -0.00186 -1.12069 D38 3.08959 0.00001 -0.00026 -0.00145 -0.00171 3.08788 D39 0.98893 0.00001 -0.00027 -0.00153 -0.00180 0.98713 D40 1.23049 -0.00003 0.00078 0.00253 0.00330 1.23379 D41 -0.83197 0.00002 0.00084 0.00309 0.00393 -0.82804 D42 -2.88618 0.00004 0.00079 0.00313 0.00392 -2.88227 D43 1.89641 -0.00001 0.00231 -0.00207 0.00025 1.89666 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.012208 0.001800 NO RMS Displacement 0.003312 0.001200 NO Predicted change in Energy=-1.209839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.717508 -2.275197 0.896834 2 6 0 1.300748 -1.354310 0.924963 3 1 0 0.954406 -0.747430 1.761312 4 1 0 2.342839 -1.609505 1.100624 5 6 0 1.154154 -0.605116 -0.387953 6 1 0 1.620108 -1.187253 -1.189931 7 6 0 -0.289074 -0.332063 -0.803395 8 1 0 -0.723152 -1.288298 -1.097957 9 1 0 -0.288402 0.313836 -1.683587 10 6 0 -1.198849 0.269929 0.258105 11 1 0 -1.230136 -0.364815 1.143195 12 6 0 -0.916380 1.707791 0.624953 13 1 0 -0.926766 2.340087 -0.262696 14 1 0 0.070174 1.782584 1.076705 15 1 0 -1.660781 2.075286 1.329553 16 8 0 1.798848 0.667866 -0.346790 17 8 0 3.194073 0.454506 -0.159789 18 1 0 3.537429 0.695990 -1.025880 19 8 0 -2.565505 0.262822 -0.267604 20 8 0 -3.059297 -0.936838 -0.337833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090410 0.000000 3 H 1.771303 1.089833 0.000000 4 H 1.768157 1.087168 1.762790 0.000000 5 C 2.151862 1.518727 2.163213 2.153516 0.000000 6 H 2.520496 2.145385 3.057194 2.438704 1.095064 7 C 2.771237 2.561200 2.880363 3.490575 1.526452 8 H 2.651163 2.862296 3.358893 3.786454 2.120170 9 H 3.791242 3.480323 3.812897 4.286548 2.145718 10 C 3.249317 3.054643 2.816231 4.097031 2.592242 11 H 2.739264 2.726188 2.302322 3.783810 2.843765 12 C 4.313665 3.792378 3.289265 4.674744 3.265369 13 H 5.034778 4.474475 4.143450 5.305491 3.608343 14 H 4.113026 3.373047 2.766139 4.083117 3.003556 15 H 4.976967 4.549339 3.872124 5.446014 4.249499 16 O 3.373058 2.440217 2.675862 2.752699 1.427518 17 O 3.834202 2.834287 3.186124 2.563860 2.310006 18 H 4.525123 3.607251 4.064961 3.356243 2.789234 19 O 4.309945 4.357207 4.186512 5.428582 3.821474 20 O 4.192834 4.558391 4.533442 5.630694 4.226786 6 7 8 9 10 6 H 0.000000 7 C 2.127377 0.000000 8 H 2.347240 1.090677 0.000000 9 H 2.477776 1.091753 1.760342 0.000000 10 C 3.488081 1.522126 2.119732 2.144997 0.000000 11 H 3.774092 2.162379 2.476412 3.055835 1.089616 12 C 4.255451 2.568014 3.461547 2.768904 1.510568 13 H 4.448422 2.799891 3.728847 2.555804 2.151933 14 H 4.044733 2.852291 3.845626 3.147222 2.137441 15 H 5.268415 3.496624 4.252723 3.750353 2.149581 16 O 2.045557 2.359610 3.278919 2.503792 3.083900 17 O 2.496784 3.628392 4.388870 3.803863 4.416613 18 H 2.692515 3.968440 4.700547 3.900718 4.925695 19 O 4.524684 2.413110 2.547494 2.681942 1.464298 20 O 4.762941 2.873436 2.481710 3.324620 2.296235 11 12 13 14 15 11 H 0.000000 12 C 2.159332 0.000000 13 H 3.063504 1.089875 0.000000 14 H 2.511285 1.087641 1.760311 0.000000 15 H 2.484809 1.088874 1.773176 1.773644 0.000000 16 O 3.530046 3.065647 3.198807 2.501448 4.093896 17 O 4.684301 4.368337 4.532915 3.612679 5.330542 18 H 5.344143 4.856481 4.818147 4.198024 5.871278 19 O 2.041444 2.367321 2.645850 3.326207 2.579624 20 O 2.422083 3.537388 3.910444 4.380612 3.716035 16 17 18 19 20 16 O 0.000000 17 O 1.423779 0.000000 18 H 1.866713 0.962456 0.000000 19 O 4.383823 5.763775 6.165097 0.000000 20 O 5.116319 6.408757 6.830543 1.299210 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.695985 -2.255164 1.049518 2 6 0 1.293665 -1.343477 1.025022 3 1 0 0.965220 -0.689223 1.832370 4 1 0 2.333401 -1.605983 1.203833 5 6 0 1.145436 -0.660062 -0.323126 6 1 0 1.594203 -1.289763 -1.098529 7 6 0 -0.297513 -0.385560 -0.738581 8 1 0 -0.749293 -1.348533 -0.979732 9 1 0 -0.295730 0.214454 -1.650669 10 6 0 -1.187098 0.284311 0.299099 11 1 0 -1.219268 -0.303824 1.215791 12 6 0 -0.878717 1.734336 0.589178 13 1 0 -0.888276 2.320561 -0.329558 14 1 0 0.113388 1.816331 1.027320 15 1 0 -1.610189 2.149178 1.280916 16 8 0 1.810139 0.602900 -0.353211 17 8 0 3.203712 0.377107 -0.168499 18 1 0 3.542003 0.568531 -1.048975 19 8 0 -2.558938 0.272200 -0.212835 20 8 0 -3.071924 -0.921440 -0.216934 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1628908 0.8299564 0.7464435 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 495.8938325613 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 = 495.8814500491 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000542 -0.000010 0.000049 Ang= 0.06 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) = -497.864610819 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.000008413 0.000016211 -0.000007583 2 6 -0.000015363 0.000041683 -0.000005459 3 1 0.000000714 -0.000029598 -0.000013997 4 1 -0.000021356 0.000002677 -0.000004092 5 6 -0.000029029 0.000007756 0.000008636 6 1 -0.000023952 0.000001788 0.000013010 7 6 0.000007813 -0.000016440 0.000002114 8 1 -0.000008457 0.000003748 0.000004839 9 1 -0.000000363 -0.000012071 0.000012305 10 6 -0.000027751 -0.000013792 0.000027865 11 1 0.000020032 -0.000000751 -0.000004335 12 6 -0.000022436 -0.000009923 -0.000014161 13 1 0.000008297 -0.000001448 0.000012778 14 1 -0.000022946 -0.000013344 -0.000010235 15 1 0.000012545 -0.000009162 -0.000013602 16 8 -0.000022492 -0.000045067 0.000025883 17 8 0.000053217 0.000056037 -0.000125831 18 1 0.000009498 -0.000018923 0.000097029 19 8 -0.000049325 -0.000146403 -0.000028312 20 8 0.000122943 0.000187023 0.000023148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187023 RMS 0.000044910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220995 RMS 0.000034236 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.09D-06 DEPred=-1.21D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 1.1106D+00 4.5683D-02 Trust test= 9.00D-01 RLast= 1.52D-02 DXMaxT set to 6.60D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00375 0.00418 0.00500 0.00552 Eigenvalues --- 0.00595 0.01180 0.03396 0.03903 0.04225 Eigenvalues --- 0.04739 0.04949 0.05449 0.05568 0.05677 Eigenvalues --- 0.05704 0.05805 0.07693 0.07991 0.08875 Eigenvalues --- 0.12555 0.15165 0.15862 0.16001 0.16001 Eigenvalues --- 0.16076 0.16085 0.16714 0.16879 0.17270 Eigenvalues --- 0.19497 0.21238 0.24483 0.25459 0.28602 Eigenvalues --- 0.29066 0.29808 0.30222 0.31481 0.33780 Eigenvalues --- 0.34010 0.34068 0.34118 0.34151 0.34197 Eigenvalues --- 0.34231 0.34391 0.34426 0.34844 0.35304 Eigenvalues --- 0.37863 0.41029 0.52816 0.63059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.75398082D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87013 0.15036 -0.01845 -0.01488 0.01284 Iteration 1 RMS(Cart)= 0.00084652 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06058 -0.00002 0.00001 -0.00007 -0.00006 2.06052 R2 2.05949 -0.00003 0.00000 -0.00008 -0.00008 2.05940 R3 2.05445 -0.00002 0.00002 -0.00010 -0.00008 2.05437 R4 2.86998 -0.00005 0.00000 -0.00015 -0.00015 2.86982 R5 2.06937 -0.00002 0.00000 -0.00008 -0.00008 2.06929 R6 2.88458 -0.00005 0.00005 -0.00023 -0.00018 2.88440 R7 2.69762 0.00001 0.00000 0.00002 0.00002 2.69764 R8 2.06108 0.00000 0.00001 -0.00003 -0.00002 2.06106 R9 2.06311 -0.00002 0.00000 -0.00006 -0.00006 2.06306 R10 2.87640 -0.00003 -0.00002 -0.00006 -0.00008 2.87632 R11 2.05908 0.00000 0.00001 -0.00006 -0.00004 2.05903 R12 2.85456 -0.00004 -0.00002 -0.00010 -0.00012 2.85444 R13 2.76712 -0.00007 0.00004 -0.00021 -0.00017 2.76695 R14 2.05957 -0.00001 0.00001 -0.00005 -0.00005 2.05952 R15 2.05534 -0.00003 -0.00001 -0.00006 -0.00007 2.05527 R16 2.05767 -0.00002 0.00001 -0.00007 -0.00007 2.05761 R17 2.69055 0.00005 0.00005 0.00011 0.00015 2.69070 R18 1.81878 -0.00009 0.00003 -0.00022 -0.00019 1.81858 R19 2.45515 -0.00022 -0.00005 -0.00021 -0.00026 2.45489 A1 1.89663 -0.00001 0.00001 -0.00006 -0.00006 1.89657 A2 1.89508 0.00000 0.00000 -0.00003 -0.00003 1.89505 A3 1.92057 -0.00002 0.00004 -0.00022 -0.00018 1.92039 A4 1.88739 0.00000 -0.00002 0.00008 0.00007 1.88746 A5 1.93696 0.00002 -0.00001 0.00019 0.00018 1.93714 A6 1.92623 0.00000 -0.00002 0.00004 0.00002 1.92625 A7 1.90689 0.00001 -0.00005 0.00009 0.00004 1.90693 A8 1.99850 -0.00003 0.00001 -0.00018 -0.00016 1.99834 A9 1.95129 0.00001 -0.00003 0.00016 0.00013 1.95142 A10 1.87348 0.00000 -0.00005 -0.00003 -0.00007 1.87340 A11 1.87864 0.00000 -0.00004 0.00013 0.00010 1.87874 A12 1.84973 0.00001 0.00015 -0.00018 -0.00003 1.84970 A13 1.86812 0.00001 -0.00006 0.00016 0.00009 1.86821 A14 1.90146 0.00000 0.00002 -0.00002 0.00001 1.90146 A15 2.03315 -0.00001 0.00001 -0.00003 -0.00002 2.03313 A16 1.87674 0.00000 0.00002 -0.00003 -0.00001 1.87673 A17 1.87256 -0.00001 -0.00002 -0.00006 -0.00007 1.87249 A18 1.90565 0.00001 0.00003 -0.00002 0.00001 1.90565 A19 1.93184 -0.00001 0.00005 -0.00011 -0.00006 1.93178 A20 2.01978 0.00002 -0.00002 0.00010 0.00008 2.01987 A21 1.88132 -0.00003 0.00006 -0.00031 -0.00026 1.88106 A22 1.94185 -0.00001 0.00002 0.00001 0.00004 1.94189 A23 1.83589 0.00002 0.00000 0.00015 0.00015 1.83604 A24 1.84039 0.00000 -0.00013 0.00017 0.00004 1.84043 A25 1.93120 0.00002 -0.00003 0.00014 0.00011 1.93132 A26 1.91340 -0.00002 -0.00007 0.00000 -0.00007 1.91333 A27 1.92897 0.00000 0.00004 -0.00008 -0.00004 1.92893 A28 1.88287 0.00000 0.00008 -0.00014 -0.00005 1.88281 A29 1.90150 0.00000 -0.00003 0.00008 0.00006 1.90155 A30 1.90512 0.00001 0.00001 -0.00001 0.00000 1.90512 A31 1.88885 0.00010 0.00012 0.00012 0.00024 1.88908 A32 1.76584 0.00008 0.00012 0.00015 0.00027 1.76611 A33 1.95910 -0.00011 -0.00008 -0.00022 -0.00029 1.95880 D1 -1.16111 0.00001 0.00006 0.00065 0.00072 -1.16039 D2 0.94052 0.00000 -0.00003 0.00057 0.00054 0.94106 D3 3.04444 0.00000 0.00016 0.00033 0.00049 3.04492 D4 3.02214 0.00002 0.00004 0.00075 0.00079 3.02292 D5 -1.15942 0.00000 -0.00005 0.00067 0.00061 -1.15881 D6 0.94450 0.00000 0.00013 0.00043 0.00056 0.94506 D7 0.93004 0.00001 0.00008 0.00050 0.00058 0.93061 D8 3.03166 -0.00001 -0.00001 0.00042 0.00040 3.03207 D9 -1.14760 -0.00001 0.00017 0.00017 0.00035 -1.14725 D10 -1.24054 0.00001 0.00061 -0.00036 0.00025 -1.24030 D11 3.01820 0.00000 0.00061 -0.00040 0.00021 3.01841 D12 0.85388 0.00000 0.00055 -0.00034 0.00021 0.85409 D13 0.87952 0.00000 0.00053 -0.00038 0.00014 0.87966 D14 -1.14492 0.00000 0.00052 -0.00042 0.00010 -1.14482 D15 2.97394 -0.00001 0.00046 -0.00035 0.00011 2.97405 D16 2.88335 0.00000 0.00053 -0.00032 0.00021 2.88356 D17 0.85891 0.00000 0.00053 -0.00036 0.00017 0.85908 D18 -1.30541 0.00000 0.00047 -0.00030 0.00017 -1.30524 D19 1.10234 0.00002 0.00008 0.00062 0.00070 1.10304 D20 -0.99194 0.00000 0.00018 0.00033 0.00051 -0.99144 D21 -2.99224 0.00000 0.00018 0.00038 0.00056 -2.99168 D22 -0.99530 0.00000 0.00100 -0.00152 -0.00052 -0.99582 D23 1.23428 0.00000 0.00107 -0.00151 -0.00045 1.23384 D24 -2.99436 0.00000 0.00094 -0.00146 -0.00052 -2.99488 D25 1.09674 0.00000 0.00091 -0.00138 -0.00047 1.09627 D26 -2.95686 0.00000 0.00098 -0.00137 -0.00039 -2.95726 D27 -0.90232 0.00000 0.00085 -0.00132 -0.00047 -0.90279 D28 3.12571 0.00000 0.00094 -0.00146 -0.00052 3.12520 D29 -0.92789 0.00000 0.00101 -0.00145 -0.00044 -0.92833 D30 1.12665 0.00000 0.00088 -0.00140 -0.00052 1.12613 D31 0.95648 -0.00001 0.00020 -0.00080 -0.00060 0.95588 D32 -1.11814 -0.00001 0.00016 -0.00072 -0.00056 -1.11869 D33 3.06430 -0.00001 0.00017 -0.00065 -0.00048 3.06382 D34 -3.10211 -0.00001 0.00028 -0.00086 -0.00057 -3.10268 D35 1.10646 -0.00001 0.00024 -0.00077 -0.00053 1.10593 D36 -0.99428 0.00000 0.00025 -0.00071 -0.00046 -0.99474 D37 -1.12069 0.00001 0.00023 -0.00059 -0.00036 -1.12105 D38 3.08788 0.00001 0.00019 -0.00050 -0.00032 3.08756 D39 0.98713 0.00002 0.00020 -0.00044 -0.00024 0.98689 D40 1.23379 -0.00001 -0.00024 -0.00004 -0.00028 1.23351 D41 -0.82804 0.00000 -0.00034 0.00016 -0.00017 -0.82821 D42 -2.88227 0.00000 -0.00031 0.00000 -0.00030 -2.88257 D43 1.89666 0.00002 0.00131 0.00210 0.00341 1.90007 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005912 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-1.928982D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.717506 -2.275461 0.896715 2 6 0 1.300419 -1.354413 0.925114 3 1 0 0.953565 -0.747778 1.761370 4 1 0 2.342490 -1.609304 1.101075 5 6 0 1.153958 -0.605454 -0.387858 6 1 0 1.619721 -1.187782 -1.189753 7 6 0 -0.289220 -0.332485 -0.803185 8 1 0 -0.723484 -1.288751 -1.097335 9 1 0 -0.288631 0.313087 -1.683580 10 6 0 -1.198776 0.269915 0.258208 11 1 0 -1.230345 -0.364807 1.143275 12 6 0 -0.915889 1.707640 0.625013 13 1 0 -0.925403 2.339897 -0.262645 14 1 0 0.070410 1.781973 1.077309 15 1 0 -1.660492 2.075487 1.329160 16 8 0 1.798639 0.667557 -0.347014 17 8 0 3.194113 0.454555 -0.160858 18 1 0 3.537418 0.699118 -1.025991 19 8 0 -2.565197 0.263214 -0.267868 20 8 0 -3.058857 -0.936338 -0.338323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090378 0.000000 3 H 1.771205 1.089788 0.000000 4 H 1.768078 1.087126 1.762762 0.000000 5 C 2.151637 1.518646 2.163237 2.153426 0.000000 6 H 2.519997 2.145316 3.057203 2.438845 1.095023 7 C 2.770977 2.560919 2.879917 3.490325 1.526358 8 H 2.650714 2.861956 3.358175 3.786285 2.120150 9 H 3.790886 3.480074 3.812632 4.286337 2.145618 10 C 3.249426 3.054371 2.815629 4.096639 2.592108 11 H 2.739619 2.726110 2.301775 3.783609 2.843796 12 C 4.313571 3.791866 3.288654 4.673947 3.265054 13 H 5.034361 4.473587 4.142571 5.304247 3.607563 14 H 4.112678 3.372389 2.765419 4.082116 3.003432 15 H 4.977211 4.549116 3.871811 5.445509 4.249320 16 O 3.372991 2.440266 2.676304 2.752605 1.427530 17 O 3.834714 2.835098 3.187573 2.564615 2.310278 18 H 4.527342 3.609428 4.066840 3.358732 2.791059 19 O 4.310135 4.356938 4.185881 5.428233 3.821138 20 O 4.192790 4.557888 4.532527 5.630213 4.226079 6 7 8 9 10 6 H 0.000000 7 C 2.127210 0.000000 8 H 2.347199 1.090666 0.000000 9 H 2.477555 1.091723 1.760302 0.000000 10 C 3.487892 1.522082 2.119631 2.144939 0.000000 11 H 3.774014 2.162283 2.476068 3.055728 1.089594 12 C 4.255133 2.567990 3.461482 2.769085 1.510505 13 H 4.447663 2.799739 3.728883 2.555875 2.151940 14 H 4.044673 2.852460 3.845607 3.147864 2.137307 15 H 5.268172 3.496514 4.252523 3.750288 2.149467 16 O 2.045606 2.359519 3.278906 2.503748 3.083652 17 O 2.496919 3.628447 4.389040 3.803709 4.416694 18 H 2.695324 3.969510 4.702340 3.901295 4.925943 19 O 4.524246 2.412777 2.547257 2.681320 1.464209 20 O 4.762063 2.872564 2.480778 3.323391 2.295822 11 12 13 14 15 11 H 0.000000 12 C 2.159286 0.000000 13 H 3.063499 1.089851 0.000000 14 H 2.510972 1.087604 1.760226 0.000000 15 H 2.484877 1.088838 1.773164 1.773584 0.000000 16 O 3.530082 3.065170 3.197537 2.501479 4.093582 17 O 4.684864 4.368058 4.531588 3.612841 5.330551 18 H 5.345018 4.855396 4.815768 4.197213 5.870213 19 O 2.041462 2.367239 2.646048 3.326042 2.579404 20 O 2.421826 3.537082 3.910380 4.380130 3.715779 16 17 18 19 20 16 O 0.000000 17 O 1.423858 0.000000 18 H 1.866912 0.962353 0.000000 19 O 4.383243 5.763482 6.164956 0.000000 20 O 5.115449 6.408254 6.830699 1.299072 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.695914 -2.255545 1.049299 2 6 0 1.293260 -1.343668 1.025213 3 1 0 0.964256 -0.689766 1.832558 4 1 0 2.332980 -1.605865 1.204320 5 6 0 1.145211 -0.660316 -0.322895 6 1 0 1.593827 -1.290093 -1.098267 7 6 0 -0.297673 -0.385856 -0.738258 8 1 0 -0.749612 -1.348810 -0.979141 9 1 0 -0.295948 0.213943 -1.650452 10 6 0 -1.187087 0.284266 0.299341 11 1 0 -1.219572 -0.303966 1.215934 12 6 0 -0.878321 1.734110 0.589585 13 1 0 -0.886976 2.320404 -0.329088 14 1 0 0.113506 1.815632 1.028351 15 1 0 -1.610029 2.149183 1.280878 16 8 0 1.809885 0.602671 -0.353105 17 8 0 3.203699 0.377181 -0.169226 18 1 0 3.542032 0.571850 -1.048862 19 8 0 -2.558667 0.272588 -0.213044 20 8 0 -3.071507 -0.920963 -0.217556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1627390 0.8300910 0.7465743 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 495.9169295816 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 = 495.9045472847 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000007 0.000030 Ang= -0.01 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) = -497.864610980 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 0.000000034 -0.000007511 0.000000017 2 6 0.000000472 0.000023976 -0.000005262 3 1 0.000000277 -0.000006572 0.000002644 4 1 0.000011746 -0.000003174 0.000004482 5 6 0.000014072 0.000021816 -0.000013958 6 1 0.000004297 -0.000000758 0.000006353 7 6 0.000008733 -0.000000609 -0.000001741 8 1 -0.000001019 -0.000003346 0.000001997 9 1 -0.000003674 0.000002386 -0.000001942 10 6 -0.000006421 0.000014568 -0.000009524 11 1 0.000003553 -0.000002874 0.000009456 12 6 -0.000004121 -0.000003397 -0.000006680 13 1 0.000001222 0.000002812 -0.000000648 14 1 -0.000000767 -0.000004077 0.000003267 15 1 -0.000003086 0.000003144 0.000001371 16 8 0.000007802 -0.000012734 -0.000001680 17 8 -0.000007319 -0.000015476 0.000016066 18 1 -0.000014193 -0.000000957 -0.000007425 19 8 -0.000025667 -0.000071649 0.000002443 20 8 0.000014057 0.000064433 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071649 RMS 0.000015107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065207 RMS 0.000011427 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.61D-07 DEPred=-1.93D-07 R= 8.37D-01 Trust test= 8.37D-01 RLast= 4.58D-03 DXMaxT set to 6.60D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00341 0.00417 0.00495 0.00594 Eigenvalues --- 0.00615 0.01186 0.03409 0.03902 0.04222 Eigenvalues --- 0.04748 0.04936 0.05475 0.05577 0.05665 Eigenvalues --- 0.05716 0.05810 0.07745 0.08148 0.08838 Eigenvalues --- 0.12589 0.15481 0.15818 0.15994 0.16002 Eigenvalues --- 0.16083 0.16136 0.16789 0.17216 0.17481 Eigenvalues --- 0.19496 0.21277 0.24246 0.25376 0.28984 Eigenvalues --- 0.29409 0.30003 0.30543 0.32398 0.33741 Eigenvalues --- 0.34011 0.34069 0.34118 0.34181 0.34218 Eigenvalues --- 0.34292 0.34414 0.34609 0.35439 0.37585 Eigenvalues --- 0.38537 0.42883 0.52286 0.58870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.12508519D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89442 0.12168 -0.03739 0.01189 0.00940 Iteration 1 RMS(Cart)= 0.00034106 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00001 -0.00001 0.00002 0.00001 2.06053 R2 2.05940 0.00000 -0.00001 -0.00001 -0.00002 2.05939 R3 2.05437 0.00001 0.00000 0.00003 0.00003 2.05440 R4 2.86982 0.00000 0.00000 -0.00002 -0.00002 2.86980 R5 2.06929 0.00000 0.00000 -0.00001 -0.00001 2.06928 R6 2.88440 0.00002 0.00000 0.00004 0.00004 2.88443 R7 2.69764 -0.00003 -0.00003 -0.00004 -0.00007 2.69757 R8 2.06106 0.00000 -0.00001 0.00001 0.00001 2.06107 R9 2.06306 0.00000 -0.00001 0.00001 0.00000 2.06306 R10 2.87632 0.00002 0.00000 0.00003 0.00003 2.87635 R11 2.05903 0.00001 -0.00001 0.00003 0.00002 2.05906 R12 2.85444 0.00000 0.00001 -0.00004 -0.00003 2.85441 R13 2.76695 0.00001 0.00002 -0.00001 0.00001 2.76696 R14 2.05952 0.00000 0.00000 0.00001 0.00000 2.05952 R15 2.05527 0.00000 0.00000 0.00000 -0.00001 2.05527 R16 2.05761 0.00000 -0.00001 0.00001 0.00000 2.05761 R17 2.69070 -0.00002 -0.00005 0.00004 -0.00002 2.69068 R18 1.81858 0.00000 -0.00002 0.00000 -0.00002 1.81857 R19 2.45489 -0.00007 -0.00003 -0.00011 -0.00013 2.45476 A1 1.89657 0.00000 0.00000 -0.00002 -0.00002 1.89655 A2 1.89505 0.00000 0.00000 -0.00004 -0.00004 1.89502 A3 1.92039 0.00000 0.00001 -0.00004 -0.00003 1.92036 A4 1.88746 0.00000 -0.00001 0.00001 -0.00001 1.88745 A5 1.93714 0.00001 0.00001 0.00007 0.00008 1.93723 A6 1.92625 0.00000 -0.00001 0.00001 0.00000 1.92625 A7 1.90693 0.00000 -0.00001 -0.00008 -0.00008 1.90685 A8 1.99834 0.00001 0.00002 0.00002 0.00004 1.99838 A9 1.95142 -0.00002 -0.00001 -0.00005 -0.00006 1.95136 A10 1.87340 0.00000 -0.00002 0.00003 0.00002 1.87342 A11 1.87874 0.00000 -0.00001 -0.00003 -0.00004 1.87870 A12 1.84970 0.00001 0.00001 0.00011 0.00013 1.84983 A13 1.86821 -0.00001 -0.00004 0.00002 -0.00002 1.86819 A14 1.90146 0.00000 0.00000 0.00003 0.00002 1.90149 A15 2.03313 0.00002 0.00002 0.00005 0.00007 2.03321 A16 1.87673 0.00000 0.00001 -0.00001 0.00000 1.87673 A17 1.87249 -0.00001 0.00001 -0.00005 -0.00004 1.87245 A18 1.90565 -0.00001 0.00001 -0.00004 -0.00003 1.90562 A19 1.93178 0.00000 0.00001 0.00000 0.00000 1.93179 A20 2.01987 0.00000 -0.00002 0.00002 0.00000 2.01987 A21 1.88106 0.00001 0.00005 -0.00001 0.00004 1.88110 A22 1.94189 0.00000 -0.00002 -0.00001 -0.00003 1.94186 A23 1.83604 0.00000 -0.00003 0.00006 0.00003 1.83607 A24 1.84043 -0.00001 0.00002 -0.00005 -0.00003 1.84040 A25 1.93132 0.00000 -0.00002 0.00007 0.00005 1.93136 A26 1.91333 -0.00001 0.00000 -0.00006 -0.00006 1.91327 A27 1.92893 0.00000 0.00001 0.00000 0.00001 1.92894 A28 1.88281 0.00000 0.00002 -0.00001 0.00002 1.88283 A29 1.90155 0.00000 -0.00001 0.00001 0.00000 1.90156 A30 1.90512 0.00000 0.00000 -0.00001 -0.00001 1.90510 A31 1.88908 -0.00005 -0.00004 -0.00007 -0.00011 1.88898 A32 1.76611 -0.00003 -0.00004 -0.00005 -0.00009 1.76602 A33 1.95880 0.00003 0.00009 -0.00003 0.00006 1.95886 D1 -1.16039 0.00000 -0.00009 0.00044 0.00036 -1.16004 D2 0.94106 0.00000 -0.00010 0.00044 0.00034 0.94140 D3 3.04492 0.00001 -0.00007 0.00057 0.00050 3.04542 D4 3.02292 0.00000 -0.00011 0.00045 0.00034 3.02327 D5 -1.15881 0.00000 -0.00012 0.00045 0.00033 -1.15848 D6 0.94506 0.00001 -0.00009 0.00057 0.00048 0.94554 D7 0.93061 0.00000 -0.00009 0.00038 0.00030 0.93091 D8 3.03207 0.00000 -0.00010 0.00038 0.00028 3.03235 D9 -1.14725 0.00001 -0.00007 0.00051 0.00044 -1.14682 D10 -1.24030 0.00000 0.00011 0.00018 0.00030 -1.24000 D11 3.01841 0.00000 0.00013 0.00017 0.00030 3.01871 D12 0.85409 0.00000 0.00011 0.00016 0.00027 0.85436 D13 0.87966 0.00000 0.00011 0.00012 0.00023 0.87989 D14 -1.14482 0.00000 0.00012 0.00011 0.00024 -1.14458 D15 2.97405 0.00000 0.00010 0.00010 0.00020 2.97425 D16 2.88356 0.00000 0.00010 0.00015 0.00026 2.88381 D17 0.85908 0.00000 0.00012 0.00014 0.00026 0.85934 D18 -1.30524 0.00000 0.00009 0.00013 0.00023 -1.30502 D19 1.10304 -0.00001 0.00003 -0.00015 -0.00012 1.10292 D20 -0.99144 0.00000 0.00005 -0.00001 0.00004 -0.99139 D21 -2.99168 0.00000 0.00006 -0.00008 -0.00002 -2.99170 D22 -0.99582 0.00000 0.00021 -0.00004 0.00017 -0.99565 D23 1.23384 0.00000 0.00017 -0.00004 0.00012 1.23396 D24 -2.99488 0.00000 0.00021 -0.00011 0.00011 -2.99478 D25 1.09627 0.00000 0.00017 -0.00002 0.00015 1.09642 D26 -2.95726 0.00000 0.00013 -0.00003 0.00010 -2.95715 D27 -0.90279 0.00000 0.00018 -0.00009 0.00009 -0.90270 D28 3.12520 0.00000 0.00019 -0.00008 0.00011 3.12530 D29 -0.92833 0.00000 0.00015 -0.00009 0.00006 -0.92827 D30 1.12613 0.00000 0.00020 -0.00015 0.00005 1.12618 D31 0.95588 0.00000 0.00013 -0.00038 -0.00025 0.95563 D32 -1.11869 0.00000 0.00012 -0.00038 -0.00026 -1.11895 D33 3.06382 0.00000 0.00011 -0.00032 -0.00021 3.06361 D34 -3.10268 0.00000 0.00010 -0.00038 -0.00028 -3.10296 D35 1.10593 0.00000 0.00009 -0.00038 -0.00029 1.10564 D36 -0.99474 0.00000 0.00008 -0.00032 -0.00024 -0.99498 D37 -1.12105 0.00000 0.00007 -0.00034 -0.00027 -1.12132 D38 3.08756 -0.00001 0.00005 -0.00034 -0.00028 3.08728 D39 0.98689 0.00000 0.00005 -0.00028 -0.00023 0.98666 D40 1.23351 0.00000 -0.00007 0.00022 0.00015 1.23366 D41 -0.82821 0.00000 -0.00009 0.00020 0.00011 -0.82810 D42 -2.88257 0.00000 -0.00006 0.00021 0.00015 -2.88242 D43 1.90007 -0.00001 -0.00069 -0.00008 -0.00077 1.89929 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-2.495465D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5186 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4275 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5105 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4642 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4239 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2991 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6656 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5786 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1434 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3659 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2591 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4964 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8083 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3379 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6437 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.98 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0407 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9458 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.49 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.529 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.2859 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1858 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.683 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.7298 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.7768 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2622 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.1973 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.4488 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6563 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6258 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.5195 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8772 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.9511 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.1551 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2366 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1907 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2311 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.4856 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.9187 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 174.4613 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.2008 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.3949 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 54.1477 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.3202 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.7246 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.7329 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -71.0637 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 172.9423 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 48.9358 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 50.4008 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.5932 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 170.4003 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 165.2157 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 49.2217 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -74.7849 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 63.1996 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -56.8051 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.4106 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -57.0562 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 70.6936 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -171.5942 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 62.8118 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -169.4384 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -51.7262 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 179.0605 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -53.1897 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 64.5225 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.7678 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.0965 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.5439 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -177.7705 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.3652 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -56.9944 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.2314 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 176.9043 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.5446 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 70.6749 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.4531 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.1591 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 108.8658 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.717506 -2.275461 0.896715 2 6 0 1.300419 -1.354413 0.925114 3 1 0 0.953565 -0.747778 1.761370 4 1 0 2.342490 -1.609304 1.101075 5 6 0 1.153958 -0.605454 -0.387858 6 1 0 1.619721 -1.187782 -1.189753 7 6 0 -0.289220 -0.332485 -0.803185 8 1 0 -0.723484 -1.288751 -1.097335 9 1 0 -0.288631 0.313087 -1.683580 10 6 0 -1.198776 0.269915 0.258208 11 1 0 -1.230345 -0.364807 1.143275 12 6 0 -0.915889 1.707640 0.625013 13 1 0 -0.925403 2.339897 -0.262645 14 1 0 0.070410 1.781973 1.077309 15 1 0 -1.660492 2.075487 1.329160 16 8 0 1.798639 0.667557 -0.347014 17 8 0 3.194113 0.454555 -0.160858 18 1 0 3.537418 0.699118 -1.025991 19 8 0 -2.565197 0.263214 -0.267868 20 8 0 -3.058857 -0.936338 -0.338323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090378 0.000000 3 H 1.771205 1.089788 0.000000 4 H 1.768078 1.087126 1.762762 0.000000 5 C 2.151637 1.518646 2.163237 2.153426 0.000000 6 H 2.519997 2.145316 3.057203 2.438845 1.095023 7 C 2.770977 2.560919 2.879917 3.490325 1.526358 8 H 2.650714 2.861956 3.358175 3.786285 2.120150 9 H 3.790886 3.480074 3.812632 4.286337 2.145618 10 C 3.249426 3.054371 2.815629 4.096639 2.592108 11 H 2.739619 2.726110 2.301775 3.783609 2.843796 12 C 4.313571 3.791866 3.288654 4.673947 3.265054 13 H 5.034361 4.473587 4.142571 5.304247 3.607563 14 H 4.112678 3.372389 2.765419 4.082116 3.003432 15 H 4.977211 4.549116 3.871811 5.445509 4.249320 16 O 3.372991 2.440266 2.676304 2.752605 1.427530 17 O 3.834714 2.835098 3.187573 2.564615 2.310278 18 H 4.527342 3.609428 4.066840 3.358732 2.791059 19 O 4.310135 4.356938 4.185881 5.428233 3.821138 20 O 4.192790 4.557888 4.532527 5.630213 4.226079 6 7 8 9 10 6 H 0.000000 7 C 2.127210 0.000000 8 H 2.347199 1.090666 0.000000 9 H 2.477555 1.091723 1.760302 0.000000 10 C 3.487892 1.522082 2.119631 2.144939 0.000000 11 H 3.774014 2.162283 2.476068 3.055728 1.089594 12 C 4.255133 2.567990 3.461482 2.769085 1.510505 13 H 4.447663 2.799739 3.728883 2.555875 2.151940 14 H 4.044673 2.852460 3.845607 3.147864 2.137307 15 H 5.268172 3.496514 4.252523 3.750288 2.149467 16 O 2.045606 2.359519 3.278906 2.503748 3.083652 17 O 2.496919 3.628447 4.389040 3.803709 4.416694 18 H 2.695324 3.969510 4.702340 3.901295 4.925943 19 O 4.524246 2.412777 2.547257 2.681320 1.464209 20 O 4.762063 2.872564 2.480778 3.323391 2.295822 11 12 13 14 15 11 H 0.000000 12 C 2.159286 0.000000 13 H 3.063499 1.089851 0.000000 14 H 2.510972 1.087604 1.760226 0.000000 15 H 2.484877 1.088838 1.773164 1.773584 0.000000 16 O 3.530082 3.065170 3.197537 2.501479 4.093582 17 O 4.684864 4.368058 4.531588 3.612841 5.330551 18 H 5.345018 4.855396 4.815768 4.197213 5.870213 19 O 2.041462 2.367239 2.646048 3.326042 2.579404 20 O 2.421826 3.537082 3.910380 4.380130 3.715779 16 17 18 19 20 16 O 0.000000 17 O 1.423858 0.000000 18 H 1.866912 0.962353 0.000000 19 O 4.383243 5.763482 6.164956 0.000000 20 O 5.115449 6.408254 6.830699 1.299072 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.695914 -2.255545 1.049299 2 6 0 1.293260 -1.343668 1.025213 3 1 0 0.964256 -0.689766 1.832558 4 1 0 2.332980 -1.605865 1.204320 5 6 0 1.145211 -0.660316 -0.322895 6 1 0 1.593827 -1.290093 -1.098267 7 6 0 -0.297673 -0.385856 -0.738258 8 1 0 -0.749612 -1.348810 -0.979141 9 1 0 -0.295948 0.213943 -1.650452 10 6 0 -1.187087 0.284266 0.299341 11 1 0 -1.219572 -0.303966 1.215934 12 6 0 -0.878321 1.734110 0.589585 13 1 0 -0.886976 2.320404 -0.329088 14 1 0 0.113506 1.815632 1.028351 15 1 0 -1.610029 2.149183 1.280878 16 8 0 1.809885 0.602671 -0.353105 17 8 0 3.203699 0.377181 -0.169226 18 1 0 3.542032 0.571850 -1.048862 19 8 0 -2.558667 0.272588 -0.213044 20 8 0 -3.071507 -0.920963 -0.217556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1627390 0.8300910 0.7465743 ********************************************************************** 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 -- -19.37091 -19.32111 -19.32004 -19.31908 -10.35772 Alpha occ. eigenvalues -- -10.35642 -10.30240 -10.28560 -10.28385 -1.30649 Alpha occ. eigenvalues -- -1.24590 -1.03182 -0.99092 -0.89185 -0.84561 Alpha occ. eigenvalues -- -0.80744 -0.73174 -0.68084 -0.63580 -0.62510 Alpha occ. eigenvalues -- -0.60576 -0.58821 -0.57000 -0.56167 -0.53145 Alpha occ. eigenvalues -- -0.51762 -0.49816 -0.49119 -0.48632 -0.47003 Alpha occ. eigenvalues -- -0.45023 -0.44064 -0.43102 -0.39899 -0.36711 Alpha occ. eigenvalues -- -0.36526 -0.35989 Alpha virt. eigenvalues -- 0.02630 0.03589 0.03802 0.04157 0.05329 Alpha virt. eigenvalues -- 0.05483 0.05945 0.06141 0.06870 0.07813 Alpha virt. eigenvalues -- 0.08340 0.09736 0.10075 0.10856 0.11484 Alpha virt. eigenvalues -- 0.11611 0.11908 0.12439 0.12837 0.13178 Alpha virt. eigenvalues -- 0.13722 0.14021 0.14277 0.14847 0.15224 Alpha virt. eigenvalues -- 0.15454 0.15872 0.16371 0.17095 0.17502 Alpha virt. eigenvalues -- 0.17819 0.18803 0.19321 0.19744 0.20200 Alpha virt. eigenvalues -- 0.20726 0.21452 0.22437 0.22576 0.23250 Alpha virt. eigenvalues -- 0.23577 0.24216 0.24447 0.25284 0.25743 Alpha virt. eigenvalues -- 0.26118 0.26270 0.27061 0.27607 0.28060 Alpha virt. eigenvalues -- 0.28574 0.28722 0.28851 0.29691 0.30508 Alpha virt. eigenvalues -- 0.30995 0.31555 0.32069 0.32587 0.33219 Alpha virt. eigenvalues -- 0.33353 0.33671 0.34772 0.35825 0.36164 Alpha virt. eigenvalues -- 0.36323 0.36800 0.36981 0.37510 0.38307 Alpha virt. eigenvalues -- 0.38758 0.38927 0.39307 0.39600 0.40252 Alpha virt. eigenvalues -- 0.40816 0.40960 0.41479 0.41911 0.42431 Alpha virt. eigenvalues -- 0.43166 0.43641 0.43950 0.44290 0.45059 Alpha virt. eigenvalues -- 0.45618 0.46344 0.46877 0.47073 0.47708 Alpha virt. eigenvalues -- 0.48437 0.48954 0.49256 0.50080 0.50545 Alpha virt. eigenvalues -- 0.50917 0.51196 0.52103 0.52498 0.53064 Alpha virt. eigenvalues -- 0.53165 0.54421 0.54942 0.55482 0.55890 Alpha virt. eigenvalues -- 0.56330 0.56758 0.57902 0.58502 0.59048 Alpha virt. eigenvalues -- 0.59688 0.60298 0.60522 0.61029 0.62242 Alpha virt. eigenvalues -- 0.62811 0.63227 0.63833 0.64632 0.64916 Alpha virt. eigenvalues -- 0.65559 0.66491 0.67170 0.68467 0.68769 Alpha virt. eigenvalues -- 0.70055 0.70383 0.71447 0.72437 0.73483 Alpha virt. eigenvalues -- 0.73770 0.74760 0.75363 0.75764 0.76880 Alpha virt. eigenvalues -- 0.77348 0.77735 0.78985 0.79260 0.79412 Alpha virt. eigenvalues -- 0.80560 0.81518 0.81746 0.82522 0.83669 Alpha virt. eigenvalues -- 0.84570 0.84811 0.85432 0.86147 0.86241 Alpha virt. eigenvalues -- 0.86918 0.87356 0.88197 0.88301 0.88955 Alpha virt. eigenvalues -- 0.89917 0.90550 0.90797 0.91217 0.91731 Alpha virt. eigenvalues -- 0.92458 0.93017 0.93528 0.93619 0.95678 Alpha virt. eigenvalues -- 0.95943 0.96937 0.97433 0.97697 0.97927 Alpha virt. eigenvalues -- 0.98422 0.98862 0.99826 1.00351 1.00701 Alpha virt. eigenvalues -- 1.01483 1.02692 1.02802 1.03784 1.04082 Alpha virt. eigenvalues -- 1.04355 1.05152 1.06329 1.06568 1.07731 Alpha virt. eigenvalues -- 1.08647 1.09734 1.10346 1.10392 1.11197 Alpha virt. eigenvalues -- 1.11435 1.12522 1.13003 1.13533 1.14293 Alpha virt. eigenvalues -- 1.14913 1.16148 1.17194 1.18540 1.18894 Alpha virt. eigenvalues -- 1.19649 1.19957 1.20664 1.21100 1.21842 Alpha virt. eigenvalues -- 1.22857 1.23785 1.24464 1.25223 1.26186 Alpha virt. eigenvalues -- 1.27251 1.28203 1.28640 1.30287 1.30445 Alpha virt. eigenvalues -- 1.32165 1.32794 1.33698 1.34237 1.35317 Alpha virt. eigenvalues -- 1.35550 1.36545 1.37431 1.38141 1.39417 Alpha virt. eigenvalues -- 1.39768 1.40231 1.41500 1.42268 1.42627 Alpha virt. eigenvalues -- 1.43780 1.44368 1.45818 1.46343 1.47143 Alpha virt. eigenvalues -- 1.47991 1.48367 1.48864 1.49759 1.50484 Alpha virt. eigenvalues -- 1.50989 1.51682 1.53420 1.54284 1.54512 Alpha virt. eigenvalues -- 1.55464 1.56237 1.56751 1.57370 1.58349 Alpha virt. eigenvalues -- 1.58675 1.60149 1.60671 1.60845 1.61781 Alpha virt. eigenvalues -- 1.62414 1.63225 1.64201 1.64529 1.65777 Alpha virt. eigenvalues -- 1.67030 1.67759 1.68095 1.68539 1.69988 Alpha virt. eigenvalues -- 1.70544 1.71379 1.72971 1.73807 1.74038 Alpha virt. eigenvalues -- 1.74902 1.75630 1.76298 1.76490 1.77625 Alpha virt. eigenvalues -- 1.78608 1.78848 1.80439 1.81005 1.81495 Alpha virt. eigenvalues -- 1.82197 1.82860 1.84333 1.85199 1.85868 Alpha virt. eigenvalues -- 1.86178 1.87805 1.88807 1.89365 1.90503 Alpha virt. eigenvalues -- 1.91172 1.91752 1.92527 1.93933 1.95137 Alpha virt. eigenvalues -- 1.95491 1.97131 1.97437 1.97891 2.00406 Alpha virt. eigenvalues -- 2.01302 2.01668 2.03781 2.04117 2.04952 Alpha virt. eigenvalues -- 2.07024 2.08550 2.09469 2.09611 2.10911 Alpha virt. eigenvalues -- 2.11948 2.12713 2.13219 2.13863 2.14350 Alpha virt. eigenvalues -- 2.15870 2.16815 2.18107 2.18968 2.19741 Alpha virt. eigenvalues -- 2.21231 2.22239 2.22509 2.24585 2.25428 Alpha virt. eigenvalues -- 2.26260 2.27068 2.27532 2.29299 2.30205 Alpha virt. eigenvalues -- 2.31239 2.33660 2.33775 2.34388 2.35431 Alpha virt. eigenvalues -- 2.37575 2.38525 2.39514 2.41668 2.41953 Alpha virt. eigenvalues -- 2.42940 2.43793 2.45542 2.47436 2.48007 Alpha virt. eigenvalues -- 2.49692 2.50187 2.51274 2.54059 2.56866 Alpha virt. eigenvalues -- 2.58886 2.59565 2.60899 2.63896 2.64751 Alpha virt. eigenvalues -- 2.64929 2.66670 2.68570 2.70217 2.72571 Alpha virt. eigenvalues -- 2.72741 2.76133 2.77677 2.78469 2.80944 Alpha virt. eigenvalues -- 2.83085 2.83590 2.84555 2.85831 2.89195 Alpha virt. eigenvalues -- 2.91401 2.93863 2.97027 2.97580 2.97729 Alpha virt. eigenvalues -- 3.00480 3.02863 3.04808 3.07744 3.09184 Alpha virt. eigenvalues -- 3.11737 3.15052 3.16675 3.19455 3.20060 Alpha virt. eigenvalues -- 3.22489 3.23109 3.25599 3.27469 3.28761 Alpha virt. eigenvalues -- 3.30233 3.31048 3.33029 3.33896 3.36067 Alpha virt. eigenvalues -- 3.37306 3.38345 3.39193 3.42163 3.42512 Alpha virt. eigenvalues -- 3.46655 3.47099 3.49223 3.49920 3.50449 Alpha virt. eigenvalues -- 3.51692 3.52141 3.53841 3.55484 3.56103 Alpha virt. eigenvalues -- 3.57741 3.59208 3.60506 3.61224 3.62630 Alpha virt. eigenvalues -- 3.62871 3.64026 3.65887 3.67495 3.68450 Alpha virt. eigenvalues -- 3.69614 3.70459 3.73477 3.74028 3.75735 Alpha virt. eigenvalues -- 3.76126 3.77698 3.78441 3.79816 3.81065 Alpha virt. eigenvalues -- 3.82071 3.82322 3.83995 3.85245 3.86585 Alpha virt. eigenvalues -- 3.88699 3.89841 3.91993 3.92748 3.93477 Alpha virt. eigenvalues -- 3.95176 3.95949 3.97764 3.99847 4.01513 Alpha virt. eigenvalues -- 4.02595 4.04635 4.05039 4.06274 4.06919 Alpha virt. eigenvalues -- 4.08204 4.08907 4.09338 4.11681 4.13006 Alpha virt. eigenvalues -- 4.13820 4.15008 4.17143 4.18048 4.19705 Alpha virt. eigenvalues -- 4.21000 4.21792 4.22888 4.23582 4.27683 Alpha virt. eigenvalues -- 4.29664 4.31462 4.33974 4.35647 4.35893 Alpha virt. eigenvalues -- 4.36260 4.39186 4.40118 4.41508 4.43637 Alpha virt. eigenvalues -- 4.45211 4.45786 4.46205 4.47328 4.50829 Alpha virt. eigenvalues -- 4.51489 4.51678 4.54433 4.56859 4.58376 Alpha virt. eigenvalues -- 4.59729 4.61823 4.63124 4.64221 4.64687 Alpha virt. eigenvalues -- 4.66938 4.67585 4.70316 4.70805 4.72304 Alpha virt. eigenvalues -- 4.74236 4.75686 4.76259 4.77133 4.79183 Alpha virt. eigenvalues -- 4.81350 4.83715 4.84714 4.86683 4.87110 Alpha virt. eigenvalues -- 4.89671 4.92116 4.94418 4.97391 4.99473 Alpha virt. eigenvalues -- 5.00400 5.01165 5.02171 5.03375 5.04170 Alpha virt. eigenvalues -- 5.07653 5.09614 5.11354 5.11838 5.13155 Alpha virt. eigenvalues -- 5.13279 5.17425 5.17863 5.18905 5.19187 Alpha virt. eigenvalues -- 5.21062 5.23203 5.25154 5.25388 5.27029 Alpha virt. eigenvalues -- 5.28400 5.30255 5.32814 5.35455 5.35846 Alpha virt. eigenvalues -- 5.38484 5.40750 5.41936 5.44825 5.48326 Alpha virt. eigenvalues -- 5.50325 5.52225 5.53945 5.58146 5.60499 Alpha virt. eigenvalues -- 5.62212 5.65066 5.65769 5.68275 5.71076 Alpha virt. eigenvalues -- 5.74998 5.81652 5.84121 5.87142 5.89366 Alpha virt. eigenvalues -- 5.90267 5.92709 5.95878 5.97143 5.98874 Alpha virt. eigenvalues -- 5.99818 6.00912 6.03805 6.08252 6.09569 Alpha virt. eigenvalues -- 6.14295 6.20935 6.22330 6.24839 6.27846 Alpha virt. eigenvalues -- 6.29715 6.32764 6.34896 6.41295 6.43038 Alpha virt. eigenvalues -- 6.44384 6.47346 6.50037 6.52037 6.57622 Alpha virt. eigenvalues -- 6.59604 6.60586 6.61829 6.63432 6.65462 Alpha virt. eigenvalues -- 6.67385 6.69674 6.70485 6.72477 6.77685 Alpha virt. eigenvalues -- 6.78724 6.79784 6.82120 6.90185 6.92070 Alpha virt. eigenvalues -- 6.95352 6.95515 6.97012 6.99325 7.01241 Alpha virt. eigenvalues -- 7.05354 7.09639 7.12646 7.15750 7.19028 Alpha virt. eigenvalues -- 7.20582 7.25877 7.28814 7.31361 7.36400 Alpha virt. eigenvalues -- 7.37602 7.45565 7.47625 7.64243 7.73563 Alpha virt. eigenvalues -- 7.81192 7.82555 7.97810 8.22390 8.33006 Alpha virt. eigenvalues -- 8.37072 13.48668 15.02821 15.24152 15.58697 Alpha virt. eigenvalues -- 17.50480 17.55701 17.70409 18.49476 19.15011 Beta occ. eigenvalues -- -19.36189 -19.32111 -19.31908 -19.30333 -10.35807 Beta occ. eigenvalues -- -10.35643 -10.30214 -10.28558 -10.28385 -1.27798 Beta occ. eigenvalues -- -1.24590 -1.03154 -0.96610 -0.88391 -0.83573 Beta occ. eigenvalues -- -0.80670 -0.72850 -0.67593 -0.63466 -0.61159 Beta occ. eigenvalues -- -0.60015 -0.56804 -0.56113 -0.54812 -0.52193 Beta occ. eigenvalues -- -0.50166 -0.49193 -0.48714 -0.48059 -0.46774 Beta occ. eigenvalues -- -0.44840 -0.43938 -0.41655 -0.39887 -0.36459 Beta occ. eigenvalues -- -0.34682 Beta virt. eigenvalues -- -0.03012 0.02636 0.03617 0.03809 0.04177 Beta virt. eigenvalues -- 0.05372 0.05509 0.05955 0.06194 0.06950 Beta virt. eigenvalues -- 0.07855 0.08443 0.09761 0.10096 0.10868 Beta virt. eigenvalues -- 0.11524 0.11630 0.11937 0.12457 0.12872 Beta virt. eigenvalues -- 0.13214 0.13754 0.14036 0.14394 0.14875 Beta virt. eigenvalues -- 0.15272 0.15615 0.15998 0.16531 0.17132 Beta virt. eigenvalues -- 0.17526 0.17889 0.18823 0.19359 0.19883 Beta virt. eigenvalues -- 0.20229 0.20843 0.21496 0.22483 0.22644 Beta virt. eigenvalues -- 0.23638 0.23943 0.24268 0.24490 0.25501 Beta virt. eigenvalues -- 0.25867 0.26249 0.26591 0.27076 0.27661 Beta virt. eigenvalues -- 0.28275 0.28742 0.28853 0.28953 0.29774 Beta virt. eigenvalues -- 0.30551 0.31019 0.31637 0.32158 0.32650 Beta virt. eigenvalues -- 0.33233 0.33507 0.33749 0.34791 0.35831 Beta virt. eigenvalues -- 0.36183 0.36334 0.36832 0.36985 0.37536 Beta virt. eigenvalues -- 0.38315 0.38792 0.38967 0.39415 0.39649 Beta virt. eigenvalues -- 0.40249 0.40873 0.40985 0.41508 0.41951 Beta virt. eigenvalues -- 0.42457 0.43205 0.43677 0.43968 0.44307 Beta virt. eigenvalues -- 0.45077 0.45681 0.46341 0.46910 0.47101 Beta virt. eigenvalues -- 0.47760 0.48494 0.48974 0.49267 0.50087 Beta virt. eigenvalues -- 0.50569 0.50933 0.51210 0.52136 0.52537 Beta virt. eigenvalues -- 0.53074 0.53168 0.54447 0.54997 0.55506 Beta virt. eigenvalues -- 0.55914 0.56348 0.56785 0.57989 0.58524 Beta virt. eigenvalues -- 0.59065 0.59716 0.60313 0.60537 0.61050 Beta virt. eigenvalues -- 0.62369 0.62861 0.63325 0.63875 0.64645 Beta virt. eigenvalues -- 0.64937 0.65599 0.66530 0.67232 0.68561 Beta virt. eigenvalues -- 0.68816 0.70078 0.70430 0.71557 0.72458 Beta virt. eigenvalues -- 0.73499 0.73924 0.74888 0.75505 0.75923 Beta virt. eigenvalues -- 0.76982 0.77432 0.78014 0.79110 0.79532 Beta virt. eigenvalues -- 0.79561 0.80597 0.81583 0.81796 0.82600 Beta virt. eigenvalues -- 0.83713 0.84699 0.85003 0.85548 0.86235 Beta virt. eigenvalues -- 0.86291 0.87000 0.87410 0.88240 0.88319 Beta virt. eigenvalues -- 0.89011 0.90046 0.90612 0.90841 0.91274 Beta virt. eigenvalues -- 0.91780 0.92521 0.93096 0.93565 0.93721 Beta virt. eigenvalues -- 0.95717 0.96064 0.97009 0.97496 0.97780 Beta virt. eigenvalues -- 0.97996 0.98475 0.98879 0.99878 1.00396 Beta virt. eigenvalues -- 1.00844 1.01522 1.02793 1.02847 1.04010 Beta virt. eigenvalues -- 1.04163 1.04447 1.05192 1.06370 1.06615 Beta virt. eigenvalues -- 1.07839 1.08703 1.09783 1.10358 1.10457 Beta virt. eigenvalues -- 1.11254 1.11460 1.12678 1.13065 1.13595 Beta virt. eigenvalues -- 1.14367 1.14950 1.16182 1.17250 1.18563 Beta virt. eigenvalues -- 1.18943 1.19681 1.19998 1.20726 1.21175 Beta virt. eigenvalues -- 1.21859 1.22937 1.23878 1.24522 1.25312 Beta virt. eigenvalues -- 1.26216 1.27301 1.28254 1.28660 1.30322 Beta virt. eigenvalues -- 1.30468 1.32281 1.32837 1.33757 1.34265 Beta virt. eigenvalues -- 1.35377 1.35795 1.36606 1.37574 1.38340 Beta virt. eigenvalues -- 1.39470 1.39838 1.40377 1.41586 1.42391 Beta virt. eigenvalues -- 1.42699 1.43881 1.44414 1.45875 1.46410 Beta virt. eigenvalues -- 1.47201 1.48071 1.48459 1.48908 1.49929 Beta virt. eigenvalues -- 1.50534 1.51036 1.51794 1.53474 1.54389 Beta virt. eigenvalues -- 1.54613 1.55518 1.56297 1.56855 1.57418 Beta virt. eigenvalues -- 1.58373 1.58713 1.60213 1.60711 1.60887 Beta virt. eigenvalues -- 1.61911 1.62472 1.63259 1.64268 1.64569 Beta virt. eigenvalues -- 1.65903 1.67079 1.67828 1.68134 1.68676 Beta virt. eigenvalues -- 1.70059 1.70579 1.71416 1.72996 1.73879 Beta virt. eigenvalues -- 1.74148 1.74955 1.75784 1.76366 1.76580 Beta virt. eigenvalues -- 1.77709 1.78660 1.78928 1.80505 1.81072 Beta virt. eigenvalues -- 1.81556 1.82218 1.82890 1.84377 1.85261 Beta virt. eigenvalues -- 1.85991 1.86250 1.87907 1.88891 1.89466 Beta virt. eigenvalues -- 1.90746 1.91219 1.91822 1.92610 1.94003 Beta virt. eigenvalues -- 1.95262 1.95630 1.97336 1.97506 1.98058 Beta virt. eigenvalues -- 2.00517 2.01533 2.01920 2.04047 2.04413 Beta virt. eigenvalues -- 2.05265 2.07102 2.08812 2.09834 2.09971 Beta virt. eigenvalues -- 2.11128 2.12189 2.13040 2.13618 2.14463 Beta virt. eigenvalues -- 2.14645 2.16661 2.17265 2.18272 2.19194 Beta virt. eigenvalues -- 2.20147 2.21346 2.22435 2.22933 2.24994 Beta virt. eigenvalues -- 2.25874 2.26479 2.27465 2.27897 2.29556 Beta virt. eigenvalues -- 2.30579 2.31338 2.33867 2.34001 2.34616 Beta virt. eigenvalues -- 2.35522 2.37843 2.38806 2.39622 2.41894 Beta virt. eigenvalues -- 2.42123 2.43130 2.43898 2.45662 2.47988 Beta virt. eigenvalues -- 2.48168 2.49931 2.50445 2.51521 2.54184 Beta virt. eigenvalues -- 2.57041 2.59085 2.59786 2.61076 2.64350 Beta virt. eigenvalues -- 2.65002 2.65211 2.66790 2.68870 2.70448 Beta virt. eigenvalues -- 2.72722 2.73019 2.76353 2.77778 2.78797 Beta virt. eigenvalues -- 2.81208 2.83354 2.83860 2.84761 2.85927 Beta virt. eigenvalues -- 2.89661 2.91584 2.94069 2.97212 2.97769 Beta virt. eigenvalues -- 2.97892 3.00828 3.03207 3.05011 3.07991 Beta virt. eigenvalues -- 3.09424 3.11933 3.15090 3.16751 3.19521 Beta virt. eigenvalues -- 3.20276 3.22622 3.23490 3.26597 3.27550 Beta virt. eigenvalues -- 3.29082 3.30564 3.31176 3.33093 3.33944 Beta virt. eigenvalues -- 3.36456 3.37576 3.38447 3.39246 3.42512 Beta virt. eigenvalues -- 3.42675 3.46726 3.47148 3.49279 3.50099 Beta virt. eigenvalues -- 3.50503 3.51762 3.52236 3.53933 3.55554 Beta virt. eigenvalues -- 3.56147 3.57833 3.59286 3.60548 3.61265 Beta virt. eigenvalues -- 3.62677 3.62885 3.64101 3.65940 3.67541 Beta virt. eigenvalues -- 3.68471 3.69675 3.70487 3.73509 3.74067 Beta virt. eigenvalues -- 3.75749 3.76166 3.77793 3.78480 3.79878 Beta virt. eigenvalues -- 3.81089 3.82113 3.82370 3.84024 3.85265 Beta virt. eigenvalues -- 3.86639 3.88808 3.90026 3.92148 3.92781 Beta virt. eigenvalues -- 3.93574 3.95200 3.96047 3.97814 3.99950 Beta virt. eigenvalues -- 4.01602 4.02693 4.04691 4.05085 4.06365 Beta virt. eigenvalues -- 4.06961 4.08249 4.08981 4.09372 4.11710 Beta virt. eigenvalues -- 4.13088 4.13876 4.15031 4.17241 4.18098 Beta virt. eigenvalues -- 4.19854 4.21117 4.21907 4.23129 4.24047 Beta virt. eigenvalues -- 4.27790 4.29742 4.31607 4.34561 4.35736 Beta virt. eigenvalues -- 4.36206 4.36534 4.39266 4.40322 4.42041 Beta virt. eigenvalues -- 4.43912 4.45532 4.46119 4.46593 4.47511 Beta virt. eigenvalues -- 4.51220 4.51618 4.52424 4.54698 4.56930 Beta virt. eigenvalues -- 4.58549 4.59974 4.61978 4.63198 4.64320 Beta virt. eigenvalues -- 4.64794 4.67092 4.67933 4.70449 4.71035 Beta virt. eigenvalues -- 4.72453 4.74459 4.76121 4.76635 4.77452 Beta virt. eigenvalues -- 4.79805 4.81477 4.83764 4.85281 4.86846 Beta virt. eigenvalues -- 4.87427 4.89822 4.92244 4.94557 4.97422 Beta virt. eigenvalues -- 4.99534 5.00508 5.01198 5.02289 5.03477 Beta virt. eigenvalues -- 5.04197 5.07724 5.09652 5.11399 5.11928 Beta virt. eigenvalues -- 5.13199 5.13358 5.17465 5.17918 5.18970 Beta virt. eigenvalues -- 5.19230 5.21108 5.23237 5.25223 5.25452 Beta virt. eigenvalues -- 5.27100 5.28438 5.30291 5.32854 5.35566 Beta virt. eigenvalues -- 5.35945 5.38539 5.40788 5.41986 5.44858 Beta virt. eigenvalues -- 5.48365 5.50391 5.52290 5.53968 5.58258 Beta virt. eigenvalues -- 5.60550 5.62306 5.65119 5.65874 5.68376 Beta virt. eigenvalues -- 5.71161 5.75428 5.81989 5.84231 5.87403 Beta virt. eigenvalues -- 5.89712 5.90731 5.93670 5.96380 5.97734 Beta virt. eigenvalues -- 5.98942 6.00079 6.01669 6.04271 6.08537 Beta virt. eigenvalues -- 6.10150 6.14385 6.22975 6.24732 6.28068 Beta virt. eigenvalues -- 6.29595 6.29978 6.33759 6.35180 6.41478 Beta virt. eigenvalues -- 6.43200 6.45203 6.47478 6.51667 6.54500 Beta virt. eigenvalues -- 6.58030 6.59788 6.61319 6.62360 6.64701 Beta virt. eigenvalues -- 6.67316 6.68355 6.69877 6.70780 6.73634 Beta virt. eigenvalues -- 6.78616 6.81135 6.83665 6.85440 6.90761 Beta virt. eigenvalues -- 6.92511 6.95553 6.96263 6.99549 7.01337 Beta virt. eigenvalues -- 7.03365 7.05491 7.09660 7.12747 7.18870 Beta virt. eigenvalues -- 7.19824 7.22437 7.26910 7.30165 7.32782 Beta virt. eigenvalues -- 7.36485 7.39025 7.46089 7.50192 7.64278 Beta virt. eigenvalues -- 7.73567 7.81206 7.83560 7.99025 8.22397 Beta virt. eigenvalues -- 8.34026 8.37076 13.51566 15.03713 15.24669 Beta virt. eigenvalues -- 15.58705 17.50496 17.55683 17.70427 18.49480 Beta virt. eigenvalues -- 19.15022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395787 0.342958 -0.026490 -0.021819 0.021834 -0.020183 2 C 0.342958 6.166318 0.326050 0.500666 -0.196271 -0.202173 3 H -0.026490 0.326050 0.480235 -0.034458 -0.011812 -0.000534 4 H -0.021819 0.500666 -0.034458 0.506554 -0.066957 -0.049930 5 C 0.021834 -0.196271 -0.011812 -0.066957 5.790585 0.489087 6 H -0.020183 -0.202173 -0.000534 -0.049930 0.489087 0.767695 7 C 0.015421 0.033258 -0.038890 -0.016869 -0.246043 -0.158304 8 H -0.005582 0.028348 -0.003805 0.007646 -0.048315 -0.031300 9 H 0.010250 0.044106 0.008047 0.003575 -0.220080 -0.127453 10 C -0.004833 -0.112411 -0.018600 0.010486 0.172936 0.015485 11 H -0.004318 0.017792 -0.006399 0.003565 0.024660 0.004141 12 C 0.000486 -0.000746 -0.000921 0.000507 -0.036244 0.011592 13 H 0.000077 -0.001372 -0.000592 0.000246 0.019169 0.001006 14 H -0.000635 0.010506 -0.000210 0.001697 -0.018002 -0.001696 15 H -0.000236 -0.003296 -0.000779 -0.000470 -0.003136 0.001368 16 O 0.001406 0.100252 0.012265 0.005854 -0.125344 -0.076939 17 O 0.012106 -0.012382 -0.001162 -0.037869 -0.077908 -0.016548 18 H -0.001410 -0.003132 0.000442 -0.000799 -0.009407 0.028740 19 O 0.001132 0.004036 0.002025 -0.000235 -0.011931 -0.002748 20 O -0.001634 0.002361 0.000213 -0.001012 -0.003310 0.006630 7 8 9 10 11 12 1 H 0.015421 -0.005582 0.010250 -0.004833 -0.004318 0.000486 2 C 0.033258 0.028348 0.044106 -0.112411 0.017792 -0.000746 3 H -0.038890 -0.003805 0.008047 -0.018600 -0.006399 -0.000921 4 H -0.016869 0.007646 0.003575 0.010486 0.003565 0.000507 5 C -0.246043 -0.048315 -0.220080 0.172936 0.024660 -0.036244 6 H -0.158304 -0.031300 -0.127453 0.015485 0.004141 0.011592 7 C 6.176006 0.431813 0.444343 -0.182368 -0.051111 0.020868 8 H 0.431813 0.464856 -0.008802 -0.068667 -0.001550 0.018028 9 H 0.444343 -0.008802 0.824084 -0.162355 -0.005172 -0.066040 10 C -0.182368 -0.068667 -0.162355 5.960868 0.250517 -0.174031 11 H -0.051111 -0.001550 -0.005172 0.250517 0.599688 -0.071039 12 C 0.020868 0.018028 -0.066040 -0.174031 -0.071039 6.102416 13 H -0.047350 0.003646 -0.037557 -0.019396 -0.005494 0.419437 14 H 0.000298 0.000142 0.010678 -0.002442 0.016801 0.317978 15 H 0.005993 0.000684 -0.007050 -0.020033 -0.038332 0.466908 16 O 0.092859 -0.000555 0.016029 -0.029508 -0.003599 -0.018787 17 O 0.013347 -0.001593 0.002792 0.008984 -0.000509 -0.006848 18 H -0.007775 -0.000621 -0.002374 0.001978 0.000141 0.001286 19 O 0.056200 -0.002926 0.030792 -0.130771 -0.068520 0.030793 20 O 0.046923 -0.024678 -0.017818 -0.123041 0.059576 -0.012455 13 14 15 16 17 18 1 H 0.000077 -0.000635 -0.000236 0.001406 0.012106 -0.001410 2 C -0.001372 0.010506 -0.003296 0.100252 -0.012382 -0.003132 3 H -0.000592 -0.000210 -0.000779 0.012265 -0.001162 0.000442 4 H 0.000246 0.001697 -0.000470 0.005854 -0.037869 -0.000799 5 C 0.019169 -0.018002 -0.003136 -0.125344 -0.077908 -0.009407 6 H 0.001006 -0.001696 0.001368 -0.076939 -0.016548 0.028740 7 C -0.047350 0.000298 0.005993 0.092859 0.013347 -0.007775 8 H 0.003646 0.000142 0.000684 -0.000555 -0.001593 -0.000621 9 H -0.037557 0.010678 -0.007050 0.016029 0.002792 -0.002374 10 C -0.019396 -0.002442 -0.020033 -0.029508 0.008984 0.001978 11 H -0.005494 0.016801 -0.038332 -0.003599 -0.000509 0.000141 12 C 0.419437 0.317978 0.466908 -0.018787 -0.006848 0.001286 13 H 0.424524 -0.015756 -0.000108 -0.007210 -0.001591 -0.000132 14 H -0.015756 0.347704 -0.019427 -0.005922 0.003362 0.001224 15 H -0.000108 -0.019427 0.425921 0.000651 -0.000215 0.000044 16 O -0.007210 -0.005922 0.000651 8.691572 -0.271800 0.048318 17 O -0.001591 0.003362 -0.000215 -0.271800 8.552873 0.167807 18 H -0.000132 0.001224 0.000044 0.048318 0.167807 0.617889 19 O 0.013870 -0.007435 0.025038 0.002311 0.000207 -0.000029 20 O -0.004129 -0.000492 -0.005119 0.000326 -0.000127 0.000016 19 20 1 H 0.001132 -0.001634 2 C 0.004036 0.002361 3 H 0.002025 0.000213 4 H -0.000235 -0.001012 5 C -0.011931 -0.003310 6 H -0.002748 0.006630 7 C 0.056200 0.046923 8 H -0.002926 -0.024678 9 H 0.030792 -0.017818 10 C -0.130771 -0.123041 11 H -0.068520 0.059576 12 C 0.030793 -0.012455 13 H 0.013870 -0.004129 14 H -0.007435 -0.000492 15 H 0.025038 -0.005119 16 O 0.002311 0.000326 17 O 0.000207 -0.000127 18 H -0.000029 0.000016 19 O 8.614612 -0.280733 20 O -0.280733 8.749580 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000587 -0.000219 0.000541 -0.001092 -0.000283 0.000275 2 C -0.000219 -0.001041 -0.000554 -0.001102 -0.003705 -0.001042 3 H 0.000541 -0.000554 0.006452 -0.008327 0.002667 0.004589 4 H -0.001092 -0.001102 -0.008327 0.018997 -0.007825 -0.012564 5 C -0.000283 -0.003705 0.002667 -0.007825 0.016283 0.024631 6 H 0.000275 -0.001042 0.004589 -0.012564 0.024631 0.050485 7 C 0.000329 0.008844 0.001268 0.003647 0.022081 -0.020751 8 H -0.000353 -0.000737 -0.002244 0.003203 -0.014468 -0.016653 9 H 0.000114 -0.000329 -0.000795 0.001390 -0.026829 -0.016524 10 C 0.000411 -0.001077 -0.000597 0.000436 -0.002700 -0.001007 11 H 0.000136 -0.000930 -0.001198 0.000006 -0.002960 0.000030 12 C -0.000323 -0.000456 -0.000858 0.001203 -0.006124 -0.002787 13 H -0.000042 -0.000138 -0.000056 -0.000003 -0.002859 -0.000090 14 H -0.000061 -0.000103 -0.000100 0.000154 -0.001134 -0.000680 15 H 0.000024 0.000440 0.000104 0.000013 0.001604 0.000079 16 O 0.000022 0.000461 -0.000581 0.001553 -0.002185 -0.005725 17 O 0.000002 0.000635 -0.000299 0.000793 0.001568 -0.000858 18 H 0.000014 -0.000104 0.000080 -0.000291 0.000172 0.001216 19 O -0.000086 0.000144 -0.000020 -0.000017 -0.002961 -0.001620 20 O 0.000296 0.000111 -0.000014 0.000020 0.007395 0.001398 7 8 9 10 11 12 1 H 0.000329 -0.000353 0.000114 0.000411 0.000136 -0.000323 2 C 0.008844 -0.000737 -0.000329 -0.001077 -0.000930 -0.000456 3 H 0.001268 -0.002244 -0.000795 -0.000597 -0.001198 -0.000858 4 H 0.003647 0.003203 0.001390 0.000436 0.000006 0.001203 5 C 0.022081 -0.014468 -0.026829 -0.002700 -0.002960 -0.006124 6 H -0.020751 -0.016653 -0.016524 -0.001007 0.000030 -0.002787 7 C 0.018293 -0.016620 -0.014816 0.016126 0.000309 0.000767 8 H -0.016620 0.020881 0.014538 0.004628 0.003339 0.003257 9 H -0.014816 0.014538 0.041272 -0.006311 0.000903 0.001409 10 C 0.016126 0.004628 -0.006311 -0.021615 0.008765 -0.006129 11 H 0.000309 0.003339 0.000903 0.008765 0.002810 -0.003425 12 C 0.000767 0.003257 0.001409 -0.006129 -0.003425 0.014894 13 H 0.003756 0.000786 0.000567 -0.000952 0.000442 0.000883 14 H -0.002730 0.000360 0.001234 0.002906 -0.000047 -0.001691 15 H 0.001172 -0.000627 -0.001204 -0.007888 -0.000030 0.000788 16 O 0.001737 0.000750 0.001173 0.000690 -0.000024 0.000730 17 O -0.002338 0.000108 -0.000086 0.001217 0.000104 -0.000095 18 H -0.000547 -0.000120 -0.000205 0.000036 0.000006 -0.000102 19 O -0.015285 0.004706 0.019722 -0.022929 -0.003738 0.007675 20 O 0.004697 -0.009406 -0.011076 0.019902 -0.004416 -0.002572 13 14 15 16 17 18 1 H -0.000042 -0.000061 0.000024 0.000022 0.000002 0.000014 2 C -0.000138 -0.000103 0.000440 0.000461 0.000635 -0.000104 3 H -0.000056 -0.000100 0.000104 -0.000581 -0.000299 0.000080 4 H -0.000003 0.000154 0.000013 0.001553 0.000793 -0.000291 5 C -0.002859 -0.001134 0.001604 -0.002185 0.001568 0.000172 6 H -0.000090 -0.000680 0.000079 -0.005725 -0.000858 0.001216 7 C 0.003756 -0.002730 0.001172 0.001737 -0.002338 -0.000547 8 H 0.000786 0.000360 -0.000627 0.000750 0.000108 -0.000120 9 H 0.000567 0.001234 -0.001204 0.001173 -0.000086 -0.000205 10 C -0.000952 0.002906 -0.007888 0.000690 0.001217 0.000036 11 H 0.000442 -0.000047 -0.000030 -0.000024 0.000104 0.000006 12 C 0.000883 -0.001691 0.000788 0.000730 -0.000095 -0.000102 13 H -0.004600 0.003535 -0.002452 0.000601 0.000136 -0.000011 14 H 0.003535 -0.002065 -0.000040 -0.000416 -0.000165 -0.000023 15 H -0.002452 -0.000040 0.004911 0.000261 -0.000031 -0.000003 16 O 0.000601 -0.000416 0.000261 0.001317 0.000441 -0.000419 17 O 0.000136 -0.000165 -0.000031 0.000441 -0.001423 0.000286 18 H -0.000011 -0.000023 -0.000003 -0.000419 0.000286 0.000063 19 O -0.000689 0.000047 0.003802 -0.000212 -0.000063 -0.000004 20 O -0.000130 0.000051 -0.000218 -0.000068 -0.000014 0.000001 19 20 1 H -0.000086 0.000296 2 C 0.000144 0.000111 3 H -0.000020 -0.000014 4 H -0.000017 0.000020 5 C -0.002961 0.007395 6 H -0.001620 0.001398 7 C -0.015285 0.004697 8 H 0.004706 -0.009406 9 H 0.019722 -0.011076 10 C -0.022929 0.019902 11 H -0.003738 -0.004416 12 C 0.007675 -0.002572 13 H -0.000689 -0.000130 14 H 0.000047 0.000051 15 H 0.003802 -0.000218 16 O -0.000212 -0.000068 17 O -0.000063 -0.000014 18 H -0.000004 0.000001 19 O 0.469056 -0.165083 20 O -0.165083 0.863326 Mulliken charges and spin densities: 1 2 1 H 0.285682 0.000292 2 C -1.044869 -0.000901 3 H 0.315373 0.000055 4 H 0.189622 0.000196 5 C 0.556489 0.002367 6 H 0.362063 0.002401 7 C -0.588620 0.009937 8 H 0.243228 -0.004671 9 H 0.260003 0.004148 10 C 0.627200 -0.016089 11 H 0.279162 0.000082 12 C -1.003189 0.007045 13 H 0.258713 -0.001316 14 H 0.361626 -0.000969 15 H 0.171593 0.000707 16 O -0.432179 0.000105 17 O -0.332927 -0.000082 18 H 0.157794 0.000044 19 O -0.275689 0.292447 20 O -0.391076 0.704200 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.254192 -0.000357 5 C 0.918552 0.004768 7 C -0.085388 0.009415 10 C 0.906361 -0.016007 12 C -0.211256 0.005468 16 O -0.432179 0.000105 17 O -0.175133 -0.000037 19 O -0.275689 0.292447 20 O -0.391076 0.704200 Electronic spatial extent (au): = 1539.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5785 Y= -0.0530 Z= -0.5798 Tot= 2.6434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6893 YY= -54.2220 ZZ= -51.0823 XY= -3.6907 XZ= -6.8225 YZ= -0.2631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3581 YY= 2.1092 ZZ= 5.2489 XY= -3.6907 XZ= -6.8225 YZ= -0.2631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.4238 YYY= 1.8181 ZZZ= -6.4757 XYY= 1.5341 XXY= 9.5496 XXZ= -14.9354 XZZ= 5.7500 YZZ= 2.0801 YYZ= -1.7768 XYZ= -3.6819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1325.6675 YYYY= -376.9567 ZZZZ= -192.2933 XXXY= 5.8769 XXXZ= -96.3649 YYYX= 11.0573 YYYZ= -0.1270 ZZZX= -13.6420 ZZZY= -0.7351 XXYY= -283.8207 XXZZ= -217.2029 YYZZ= -93.8045 XXYZ= -13.9257 YYXZ= -3.9992 ZZXY= 7.8279 N-N= 4.959045472847D+02 E-N=-2.158738172137D+03 KE= 4.950196276958D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08454 0.03016 0.02820 2 C(13) -0.00008 -0.08647 -0.03086 -0.02884 3 H(1) 0.00003 0.15173 0.05414 0.05061 4 H(1) 0.00007 0.32421 0.11569 0.10815 5 C(13) -0.00079 -0.88797 -0.31685 -0.29620 6 H(1) 0.00043 1.93874 0.69179 0.64670 7 C(13) 0.00427 4.80545 1.71470 1.60292 8 H(1) -0.00040 -1.76768 -0.63075 -0.58964 9 H(1) -0.00020 -0.89335 -0.31877 -0.29799 10 C(13) -0.01032 -11.59954 -4.13900 -3.86919 11 H(1) 0.00312 13.96412 4.98275 4.65793 12 C(13) 0.00049 0.54525 0.19456 0.18188 13 H(1) -0.00013 -0.58328 -0.20813 -0.19456 14 H(1) -0.00038 -1.71967 -0.61362 -0.57362 15 H(1) -0.00010 -0.45699 -0.16306 -0.15243 16 O(17) -0.00004 0.02487 0.00887 0.00829 17 O(17) -0.00008 0.04715 0.01683 0.01573 18 H(1) 0.00000 0.01149 0.00410 0.00383 19 O(17) 0.04026 -24.40549 -8.70848 -8.14079 20 O(17) 0.03961 -24.01151 -8.56790 -8.00938 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002177 -0.000852 -0.001325 2 Atom 0.002637 -0.001563 -0.001074 3 Atom 0.002159 -0.001626 -0.000534 4 Atom 0.001416 -0.000755 -0.000661 5 Atom 0.005671 -0.002733 -0.002938 6 Atom 0.002556 -0.001297 -0.001259 7 Atom 0.005932 0.000627 -0.006559 8 Atom 0.013144 -0.004863 -0.008281 9 Atom 0.005099 -0.004756 -0.000343 10 Atom 0.014964 -0.005639 -0.009324 11 Atom 0.007714 -0.008153 0.000440 12 Atom 0.002371 0.001994 -0.004365 13 Atom 0.000309 0.003703 -0.004012 14 Atom 0.001802 -0.000317 -0.001485 15 Atom -0.002459 0.003790 -0.001331 16 Atom 0.002880 -0.001147 -0.001732 17 Atom 0.000556 -0.000170 -0.000386 18 Atom 0.001000 -0.000460 -0.000540 19 Atom -0.502770 -0.811500 1.314269 20 Atom -0.949117 -1.405774 2.354892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001909 0.001449 -0.000725 2 Atom -0.000875 0.001065 -0.000310 3 Atom -0.000264 0.002042 -0.000114 4 Atom -0.000512 0.000671 -0.000159 5 Atom -0.000632 -0.000335 -0.000011 6 Atom -0.000764 -0.000684 0.000310 7 Atom -0.010581 -0.010619 0.013444 8 Atom -0.005515 -0.006240 0.002421 9 Atom 0.001984 -0.006232 -0.001582 10 Atom 0.004619 0.007098 0.003177 11 Atom 0.001027 0.014611 0.000744 12 Atom 0.008186 0.002139 0.001830 13 Atom 0.005946 -0.000198 -0.000104 14 Atom 0.003095 0.001823 0.001303 15 Atom 0.004359 0.002666 0.005398 16 Atom 0.001014 0.000071 -0.000017 17 Atom -0.000046 -0.000279 0.000017 18 Atom 0.000250 -0.000182 -0.000022 19 Atom -0.130171 -0.761620 0.347614 20 Atom -0.257845 -1.436428 0.635853 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.992 -0.354 -0.331 -0.1666 0.3479 0.9226 1 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 0.4906 0.8409 -0.2284 Bcc 0.0036 1.937 0.691 0.646 0.8553 -0.4146 0.3108 Baa -0.0018 -0.236 -0.084 -0.079 0.1383 0.9651 0.2222 2 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 -0.2901 -0.1751 0.9408 Bcc 0.0031 0.417 0.149 0.139 0.9469 -0.1946 0.2558 Baa -0.0017 -0.887 -0.317 -0.296 0.3412 0.7701 -0.5390 3 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.3328 0.6352 0.6970 Bcc 0.0033 1.748 0.624 0.583 0.8791 -0.0584 0.4730 Baa -0.0009 -0.467 -0.166 -0.156 0.0560 0.8767 0.4778 4 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 -0.3439 -0.4323 0.8336 Bcc 0.0017 0.923 0.329 0.308 0.9373 -0.2110 0.2773 Baa -0.0030 -0.397 -0.142 -0.132 0.0522 0.1938 0.9796 5 C(13) Bbb -0.0028 -0.372 -0.133 -0.124 0.0655 0.9782 -0.1970 Bcc 0.0057 0.769 0.274 0.257 0.9965 -0.0744 -0.0384 Baa -0.0016 -0.849 -0.303 -0.283 0.0355 0.7664 -0.6414 6 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.2580 0.6130 0.7468 Bcc 0.0028 1.512 0.539 0.504 0.9655 -0.1919 -0.1760 Baa -0.0171 -2.300 -0.821 -0.767 0.1287 -0.5485 0.8262 7 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 0.7520 0.5970 0.2793 Bcc 0.0236 3.160 1.128 1.054 0.6464 -0.5854 -0.4893 Baa -0.0102 -5.428 -1.937 -1.811 0.2019 -0.2249 0.9532 8 H(1) Bbb -0.0063 -3.371 -1.203 -1.125 0.3148 0.9365 0.1542 Bcc 0.0165 8.800 3.140 2.935 0.9274 -0.2690 -0.2599 Baa -0.0053 -2.809 -1.002 -0.937 0.0073 0.9493 0.3143 9 H(1) Bbb -0.0044 -2.325 -0.830 -0.776 0.5688 -0.2625 0.7795 Bcc 0.0096 5.134 1.832 1.712 0.8225 0.1731 -0.5418 Baa -0.0119 -1.597 -0.570 -0.533 -0.1874 -0.3310 0.9248 10 C(13) Bbb -0.0062 -0.828 -0.296 -0.276 -0.2911 0.9179 0.2695 Bcc 0.0181 2.425 0.865 0.809 0.9381 0.2187 0.2684 Baa -0.0110 -5.859 -2.091 -1.954 -0.6163 0.0167 0.7873 11 H(1) Bbb -0.0082 -4.381 -1.563 -1.461 -0.0261 0.9988 -0.0417 Bcc 0.0192 10.240 3.654 3.416 0.7871 0.0463 0.6151 Baa -0.0060 -0.810 -0.289 -0.270 0.7092 -0.6878 -0.1548 12 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 -0.0184 -0.2376 0.9712 Bcc 0.0109 1.461 0.521 0.487 0.7048 0.6859 0.1811 Baa -0.0042 -2.252 -0.804 -0.751 0.7284 -0.5410 0.4203 13 H(1) Bbb -0.0040 -2.119 -0.756 -0.707 -0.3265 0.2653 0.9072 Bcc 0.0082 4.371 1.560 1.458 0.6023 0.7981 -0.0166 Baa -0.0025 -1.349 -0.481 -0.450 -0.5820 0.8132 0.0020 14 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 -0.2715 -0.1967 0.9421 Bcc 0.0048 2.567 0.916 0.856 0.7665 0.5478 0.3353 Baa -0.0048 -2.553 -0.911 -0.851 0.4495 -0.6283 0.6350 15 H(1) Bbb -0.0046 -2.465 -0.880 -0.822 0.8009 -0.0314 -0.5979 Bcc 0.0094 5.018 1.790 1.674 0.3956 0.7774 0.4891 Baa -0.0017 0.126 0.045 0.042 -0.0345 0.0877 0.9956 16 O(17) Bbb -0.0014 0.100 0.036 0.033 -0.2287 0.9690 -0.0933 Bcc 0.0031 -0.226 -0.081 -0.075 0.9729 0.2309 0.0134 Baa -0.0005 0.033 0.012 0.011 0.2636 -0.0134 0.9645 17 O(17) Bbb -0.0002 0.013 0.004 0.004 0.0618 0.9981 -0.0030 Bcc 0.0006 -0.046 -0.016 -0.015 0.9627 -0.0604 -0.2639 Baa -0.0006 -0.300 -0.107 -0.100 0.1321 -0.1073 0.9854 18 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 -0.1479 0.9809 0.1266 Bcc 0.0011 0.567 0.202 0.189 0.9801 0.1625 -0.1137 Baa -0.8677 62.784 22.403 20.942 0.0881 0.9880 -0.1266 19 O(17) Bbb -0.7796 56.414 20.130 18.818 0.9369 -0.0390 0.3473 Bcc 1.6473 -119.198 -42.533 -39.760 -0.3382 0.1493 0.9292 Baa -1.5222 110.144 39.302 36.740 0.4780 0.8777 0.0332 20 O(17) Bbb -1.4767 106.851 38.127 35.642 0.8070 -0.4538 0.3779 Bcc 2.9989 -216.995 -77.429 -72.382 -0.3467 0.1539 0.9253 --------------------------------------------------------------------------------- 1\1\GINC-NODE352\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.7175057 295,-2.2754610143,0.8967152771\C,1.3004187752,-1.3544131384,0.92511362 \H,0.9535652262,-0.7477777252,1.7613698208\H,2.3424895993,-1.609304053 9,1.1010747236\C,1.1539575024,-0.6054542119,-0.3878578624\H,1.61972102 45,-1.187781752,-1.1897525093\C,-0.2892199571,-0.3324851218,-0.8031850 395\H,-0.7234838433,-1.2887507186,-1.0973347172\H,-0.2886314232,0.3130 868152,-1.6835796809\C,-1.1987757722,0.2699151008,0.2582075837\H,-1.23 0344633,-0.3648072011,1.1432754759\C,-0.9158887306,1.7076400976,0.6250 128308\H,-0.9254025203,2.3398972891,-0.2626445161\H,0.0704097266,1.781 9734885,1.0773091652\H,-1.6604922062,2.0754867637,1.3291600759\O,1.798 6389417,0.667557375,-0.3470140033\O,3.1941133079,0.4545549389,-0.16085 84504\H,3.537418298,0.6991182332,-1.0259912263\O,-2.5651971808,0.26321 38279,-0.2678680742\O,-3.0588568645,-0.9363379928,-0.3383234936\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.864611\S2=0.754632\S2-1=0.\S2A=0 .750014\RMSD=3.302e-09\RMSF=1.511e-05\Dipole=1.0167336,0.0065189,-0.21 86582\Quadrupole=-5.2866082,1.5157455,3.7708627,-2.5851706,-5.2925793, -0.4202361\PG=C01 [X(C5H11O4)]\\@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 2 days 18 hours 42 minutes 46.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 07:12:22 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-r033.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.7175057295,-2.2754610143,0.8967152771 C,0,1.3004187752,-1.3544131384,0.92511362 H,0,0.9535652262,-0.7477777252,1.7613698208 H,0,2.3424895993,-1.6093040539,1.1010747236 C,0,1.1539575024,-0.6054542119,-0.3878578624 H,0,1.6197210245,-1.187781752,-1.1897525093 C,0,-0.2892199571,-0.3324851218,-0.8031850395 H,0,-0.7234838433,-1.2887507186,-1.0973347172 H,0,-0.2886314232,0.3130868152,-1.6835796809 C,0,-1.1987757722,0.2699151008,0.2582075837 H,0,-1.230344633,-0.3648072011,1.1432754759 C,0,-0.9158887306,1.7076400976,0.6250128308 H,0,-0.9254025203,2.3398972891,-0.2626445161 H,0,0.0704097266,1.7819734885,1.0773091652 H,0,-1.6604922062,2.0754867637,1.3291600759 O,0,1.7986389417,0.667557375,-0.3470140033 O,0,3.1941133079,0.4545549389,-0.1608584504 H,0,3.537418298,0.6991182332,-1.0259912263 O,0,-2.5651971808,0.2632138279,-0.2678680742 O,0,-3.0588568645,-0.9363379928,-0.3383234936 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5186 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.095 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5264 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4275 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0917 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5105 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4642 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0876 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4239 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9624 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2991 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6656 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.5786 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0301 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.1434 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9902 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3659 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2591 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.4964 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.8083 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.3379 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.6437 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.98 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.0407 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.9458 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.49 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.529 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.2859 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.1858 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.683 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.7298 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 107.7768 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.2622 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.1973 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.4488 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.6563 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.6258 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.5195 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.8772 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.9511 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.1551 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2366 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.1907 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2311 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -66.4856 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 53.9187 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 174.4613 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 173.2008 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -66.3949 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 54.1477 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 53.3202 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 173.7246 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -65.7329 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -71.0637 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 172.9423 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 48.9358 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 50.4008 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -65.5932 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 170.4003 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 165.2157 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 49.2217 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -74.7849 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 63.1996 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -56.8051 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -171.4106 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -57.0562 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 70.6936 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -171.5942 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 62.8118 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -169.4384 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -51.7262 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 179.0605 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -53.1897 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 64.5225 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 54.7678 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -64.0965 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 175.5439 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -177.7705 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 63.3652 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -56.9944 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -64.2314 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 176.9043 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 56.5446 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 70.6749 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -47.4531 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -165.1591 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 108.8658 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.717506 -2.275461 0.896715 2 6 0 1.300419 -1.354413 0.925114 3 1 0 0.953565 -0.747778 1.761370 4 1 0 2.342490 -1.609304 1.101075 5 6 0 1.153958 -0.605454 -0.387858 6 1 0 1.619721 -1.187782 -1.189753 7 6 0 -0.289220 -0.332485 -0.803185 8 1 0 -0.723484 -1.288751 -1.097335 9 1 0 -0.288631 0.313087 -1.683580 10 6 0 -1.198776 0.269915 0.258208 11 1 0 -1.230345 -0.364807 1.143275 12 6 0 -0.915889 1.707640 0.625013 13 1 0 -0.925403 2.339897 -0.262645 14 1 0 0.070410 1.781973 1.077309 15 1 0 -1.660492 2.075487 1.329160 16 8 0 1.798639 0.667557 -0.347014 17 8 0 3.194113 0.454555 -0.160858 18 1 0 3.537418 0.699118 -1.025991 19 8 0 -2.565197 0.263214 -0.267868 20 8 0 -3.058857 -0.936338 -0.338323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090378 0.000000 3 H 1.771205 1.089788 0.000000 4 H 1.768078 1.087126 1.762762 0.000000 5 C 2.151637 1.518646 2.163237 2.153426 0.000000 6 H 2.519997 2.145316 3.057203 2.438845 1.095023 7 C 2.770977 2.560919 2.879917 3.490325 1.526358 8 H 2.650714 2.861956 3.358175 3.786285 2.120150 9 H 3.790886 3.480074 3.812632 4.286337 2.145618 10 C 3.249426 3.054371 2.815629 4.096639 2.592108 11 H 2.739619 2.726110 2.301775 3.783609 2.843796 12 C 4.313571 3.791866 3.288654 4.673947 3.265054 13 H 5.034361 4.473587 4.142571 5.304247 3.607563 14 H 4.112678 3.372389 2.765419 4.082116 3.003432 15 H 4.977211 4.549116 3.871811 5.445509 4.249320 16 O 3.372991 2.440266 2.676304 2.752605 1.427530 17 O 3.834714 2.835098 3.187573 2.564615 2.310278 18 H 4.527342 3.609428 4.066840 3.358732 2.791059 19 O 4.310135 4.356938 4.185881 5.428233 3.821138 20 O 4.192790 4.557888 4.532527 5.630213 4.226079 6 7 8 9 10 6 H 0.000000 7 C 2.127210 0.000000 8 H 2.347199 1.090666 0.000000 9 H 2.477555 1.091723 1.760302 0.000000 10 C 3.487892 1.522082 2.119631 2.144939 0.000000 11 H 3.774014 2.162283 2.476068 3.055728 1.089594 12 C 4.255133 2.567990 3.461482 2.769085 1.510505 13 H 4.447663 2.799739 3.728883 2.555875 2.151940 14 H 4.044673 2.852460 3.845607 3.147864 2.137307 15 H 5.268172 3.496514 4.252523 3.750288 2.149467 16 O 2.045606 2.359519 3.278906 2.503748 3.083652 17 O 2.496919 3.628447 4.389040 3.803709 4.416694 18 H 2.695324 3.969510 4.702340 3.901295 4.925943 19 O 4.524246 2.412777 2.547257 2.681320 1.464209 20 O 4.762063 2.872564 2.480778 3.323391 2.295822 11 12 13 14 15 11 H 0.000000 12 C 2.159286 0.000000 13 H 3.063499 1.089851 0.000000 14 H 2.510972 1.087604 1.760226 0.000000 15 H 2.484877 1.088838 1.773164 1.773584 0.000000 16 O 3.530082 3.065170 3.197537 2.501479 4.093582 17 O 4.684864 4.368058 4.531588 3.612841 5.330551 18 H 5.345018 4.855396 4.815768 4.197213 5.870213 19 O 2.041462 2.367239 2.646048 3.326042 2.579404 20 O 2.421826 3.537082 3.910380 4.380130 3.715779 16 17 18 19 20 16 O 0.000000 17 O 1.423858 0.000000 18 H 1.866912 0.962353 0.000000 19 O 4.383243 5.763482 6.164956 0.000000 20 O 5.115449 6.408254 6.830699 1.299072 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.695914 -2.255545 1.049299 2 6 0 1.293260 -1.343668 1.025213 3 1 0 0.964256 -0.689766 1.832558 4 1 0 2.332980 -1.605865 1.204320 5 6 0 1.145211 -0.660316 -0.322895 6 1 0 1.593827 -1.290093 -1.098267 7 6 0 -0.297673 -0.385856 -0.738258 8 1 0 -0.749612 -1.348810 -0.979141 9 1 0 -0.295948 0.213943 -1.650452 10 6 0 -1.187087 0.284266 0.299341 11 1 0 -1.219572 -0.303966 1.215934 12 6 0 -0.878321 1.734110 0.589585 13 1 0 -0.886976 2.320404 -0.329088 14 1 0 0.113506 1.815632 1.028351 15 1 0 -1.610029 2.149183 1.280878 16 8 0 1.809885 0.602671 -0.353105 17 8 0 3.203699 0.377181 -0.169226 18 1 0 3.542032 0.571850 -1.048862 19 8 0 -2.558667 0.272588 -0.213044 20 8 0 -3.071507 -0.920963 -0.217556 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1627390 0.8300910 0.7465743 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 495.9169295816 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 = 495.9045472847 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.18D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r033.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) = -497.864610980 A.U. after 1 cycles NFock= 1 Conv=0.16D-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 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 0.79166906D+02 **** Warning!!: The largest beta MO coefficient is 0.77342797D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.57D+01 1.44D+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= 1.25D+01 4.93D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.62D-01 1.03D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-02 1.12D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-04 1.28D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-06 1.12D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.32D-08 8.66D-06. 37 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.36D-10 7.91D-07. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-12 6.60D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.45D-14 8.05D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.66D-15 5.13D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.39D-15 5.15D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.44D-15 3.89D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 474 with 63 vectors. Isotropic polarizability for W= 0.000000 83.49 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 -- -19.37091 -19.32111 -19.32004 -19.31908 -10.35772 Alpha occ. eigenvalues -- -10.35642 -10.30240 -10.28560 -10.28385 -1.30649 Alpha occ. eigenvalues -- -1.24590 -1.03182 -0.99092 -0.89185 -0.84561 Alpha occ. eigenvalues -- -0.80744 -0.73174 -0.68084 -0.63580 -0.62510 Alpha occ. eigenvalues -- -0.60576 -0.58821 -0.57000 -0.56167 -0.53145 Alpha occ. eigenvalues -- -0.51762 -0.49816 -0.49119 -0.48632 -0.47003 Alpha occ. eigenvalues -- -0.45023 -0.44064 -0.43102 -0.39899 -0.36711 Alpha occ. eigenvalues -- -0.36526 -0.35989 Alpha virt. eigenvalues -- 0.02630 0.03589 0.03802 0.04157 0.05329 Alpha virt. eigenvalues -- 0.05483 0.05945 0.06141 0.06870 0.07813 Alpha virt. eigenvalues -- 0.08340 0.09736 0.10075 0.10856 0.11484 Alpha virt. eigenvalues -- 0.11611 0.11908 0.12439 0.12837 0.13178 Alpha virt. eigenvalues -- 0.13722 0.14021 0.14277 0.14847 0.15224 Alpha virt. eigenvalues -- 0.15454 0.15872 0.16371 0.17095 0.17502 Alpha virt. eigenvalues -- 0.17819 0.18803 0.19321 0.19744 0.20200 Alpha virt. eigenvalues -- 0.20726 0.21452 0.22437 0.22576 0.23250 Alpha virt. eigenvalues -- 0.23577 0.24216 0.24447 0.25284 0.25743 Alpha virt. eigenvalues -- 0.26118 0.26270 0.27061 0.27607 0.28060 Alpha virt. eigenvalues -- 0.28574 0.28722 0.28851 0.29691 0.30508 Alpha virt. eigenvalues -- 0.30995 0.31555 0.32069 0.32587 0.33219 Alpha virt. eigenvalues -- 0.33353 0.33671 0.34772 0.35825 0.36164 Alpha virt. eigenvalues -- 0.36323 0.36800 0.36981 0.37510 0.38307 Alpha virt. eigenvalues -- 0.38758 0.38927 0.39307 0.39600 0.40252 Alpha virt. eigenvalues -- 0.40816 0.40960 0.41479 0.41911 0.42431 Alpha virt. eigenvalues -- 0.43166 0.43641 0.43950 0.44290 0.45059 Alpha virt. eigenvalues -- 0.45618 0.46344 0.46877 0.47073 0.47708 Alpha virt. eigenvalues -- 0.48437 0.48954 0.49256 0.50080 0.50545 Alpha virt. eigenvalues -- 0.50917 0.51196 0.52103 0.52498 0.53064 Alpha virt. eigenvalues -- 0.53165 0.54421 0.54942 0.55482 0.55890 Alpha virt. eigenvalues -- 0.56330 0.56758 0.57902 0.58502 0.59048 Alpha virt. eigenvalues -- 0.59688 0.60298 0.60522 0.61029 0.62242 Alpha virt. eigenvalues -- 0.62811 0.63227 0.63833 0.64632 0.64916 Alpha virt. eigenvalues -- 0.65559 0.66491 0.67170 0.68467 0.68769 Alpha virt. eigenvalues -- 0.70055 0.70383 0.71447 0.72437 0.73483 Alpha virt. eigenvalues -- 0.73770 0.74760 0.75363 0.75764 0.76880 Alpha virt. eigenvalues -- 0.77348 0.77735 0.78985 0.79260 0.79412 Alpha virt. eigenvalues -- 0.80560 0.81518 0.81746 0.82522 0.83669 Alpha virt. eigenvalues -- 0.84570 0.84811 0.85432 0.86147 0.86241 Alpha virt. eigenvalues -- 0.86918 0.87356 0.88197 0.88301 0.88955 Alpha virt. eigenvalues -- 0.89917 0.90550 0.90797 0.91217 0.91731 Alpha virt. eigenvalues -- 0.92458 0.93017 0.93528 0.93619 0.95678 Alpha virt. eigenvalues -- 0.95943 0.96937 0.97433 0.97697 0.97927 Alpha virt. eigenvalues -- 0.98422 0.98862 0.99826 1.00351 1.00701 Alpha virt. eigenvalues -- 1.01483 1.02692 1.02802 1.03784 1.04082 Alpha virt. eigenvalues -- 1.04355 1.05152 1.06329 1.06568 1.07731 Alpha virt. eigenvalues -- 1.08647 1.09734 1.10346 1.10392 1.11197 Alpha virt. eigenvalues -- 1.11435 1.12522 1.13003 1.13533 1.14293 Alpha virt. eigenvalues -- 1.14913 1.16148 1.17194 1.18540 1.18894 Alpha virt. eigenvalues -- 1.19649 1.19957 1.20664 1.21100 1.21842 Alpha virt. eigenvalues -- 1.22857 1.23785 1.24464 1.25223 1.26186 Alpha virt. eigenvalues -- 1.27251 1.28203 1.28640 1.30287 1.30445 Alpha virt. eigenvalues -- 1.32165 1.32794 1.33698 1.34237 1.35317 Alpha virt. eigenvalues -- 1.35550 1.36545 1.37431 1.38141 1.39417 Alpha virt. eigenvalues -- 1.39768 1.40231 1.41500 1.42268 1.42628 Alpha virt. eigenvalues -- 1.43780 1.44368 1.45818 1.46343 1.47143 Alpha virt. eigenvalues -- 1.47991 1.48367 1.48864 1.49759 1.50484 Alpha virt. eigenvalues -- 1.50989 1.51682 1.53420 1.54284 1.54512 Alpha virt. eigenvalues -- 1.55464 1.56237 1.56751 1.57370 1.58349 Alpha virt. eigenvalues -- 1.58675 1.60149 1.60671 1.60845 1.61781 Alpha virt. eigenvalues -- 1.62414 1.63225 1.64201 1.64529 1.65777 Alpha virt. eigenvalues -- 1.67030 1.67759 1.68095 1.68539 1.69988 Alpha virt. eigenvalues -- 1.70544 1.71379 1.72971 1.73807 1.74038 Alpha virt. eigenvalues -- 1.74902 1.75630 1.76298 1.76490 1.77625 Alpha virt. eigenvalues -- 1.78608 1.78848 1.80439 1.81005 1.81495 Alpha virt. eigenvalues -- 1.82197 1.82860 1.84333 1.85199 1.85868 Alpha virt. eigenvalues -- 1.86178 1.87805 1.88807 1.89365 1.90503 Alpha virt. eigenvalues -- 1.91172 1.91752 1.92527 1.93933 1.95137 Alpha virt. eigenvalues -- 1.95491 1.97131 1.97437 1.97891 2.00406 Alpha virt. eigenvalues -- 2.01302 2.01668 2.03781 2.04117 2.04952 Alpha virt. eigenvalues -- 2.07024 2.08550 2.09469 2.09611 2.10911 Alpha virt. eigenvalues -- 2.11948 2.12713 2.13219 2.13863 2.14350 Alpha virt. eigenvalues -- 2.15870 2.16815 2.18107 2.18968 2.19741 Alpha virt. eigenvalues -- 2.21231 2.22239 2.22509 2.24585 2.25428 Alpha virt. eigenvalues -- 2.26260 2.27068 2.27532 2.29299 2.30205 Alpha virt. eigenvalues -- 2.31239 2.33660 2.33775 2.34388 2.35431 Alpha virt. eigenvalues -- 2.37575 2.38525 2.39514 2.41668 2.41953 Alpha virt. eigenvalues -- 2.42940 2.43793 2.45542 2.47436 2.48007 Alpha virt. eigenvalues -- 2.49692 2.50187 2.51274 2.54059 2.56866 Alpha virt. eigenvalues -- 2.58886 2.59565 2.60899 2.63896 2.64751 Alpha virt. eigenvalues -- 2.64929 2.66670 2.68570 2.70217 2.72571 Alpha virt. eigenvalues -- 2.72741 2.76133 2.77677 2.78469 2.80944 Alpha virt. eigenvalues -- 2.83085 2.83590 2.84555 2.85831 2.89195 Alpha virt. eigenvalues -- 2.91401 2.93863 2.97027 2.97580 2.97729 Alpha virt. eigenvalues -- 3.00480 3.02863 3.04808 3.07744 3.09184 Alpha virt. eigenvalues -- 3.11737 3.15052 3.16675 3.19455 3.20060 Alpha virt. eigenvalues -- 3.22489 3.23109 3.25599 3.27469 3.28761 Alpha virt. eigenvalues -- 3.30233 3.31048 3.33029 3.33896 3.36067 Alpha virt. eigenvalues -- 3.37306 3.38345 3.39193 3.42163 3.42512 Alpha virt. eigenvalues -- 3.46655 3.47099 3.49223 3.49920 3.50449 Alpha virt. eigenvalues -- 3.51692 3.52141 3.53841 3.55484 3.56103 Alpha virt. eigenvalues -- 3.57741 3.59208 3.60506 3.61224 3.62630 Alpha virt. eigenvalues -- 3.62871 3.64026 3.65887 3.67495 3.68450 Alpha virt. eigenvalues -- 3.69614 3.70459 3.73477 3.74028 3.75735 Alpha virt. eigenvalues -- 3.76126 3.77698 3.78441 3.79816 3.81065 Alpha virt. eigenvalues -- 3.82071 3.82322 3.83995 3.85245 3.86585 Alpha virt. eigenvalues -- 3.88699 3.89841 3.91993 3.92748 3.93477 Alpha virt. eigenvalues -- 3.95176 3.95949 3.97764 3.99847 4.01513 Alpha virt. eigenvalues -- 4.02595 4.04635 4.05039 4.06274 4.06919 Alpha virt. eigenvalues -- 4.08204 4.08907 4.09338 4.11681 4.13006 Alpha virt. eigenvalues -- 4.13820 4.15008 4.17143 4.18048 4.19705 Alpha virt. eigenvalues -- 4.21000 4.21792 4.22888 4.23582 4.27683 Alpha virt. eigenvalues -- 4.29664 4.31462 4.33974 4.35647 4.35893 Alpha virt. eigenvalues -- 4.36260 4.39186 4.40118 4.41508 4.43637 Alpha virt. eigenvalues -- 4.45211 4.45786 4.46205 4.47328 4.50829 Alpha virt. eigenvalues -- 4.51489 4.51678 4.54433 4.56859 4.58376 Alpha virt. eigenvalues -- 4.59729 4.61823 4.63124 4.64221 4.64687 Alpha virt. eigenvalues -- 4.66938 4.67585 4.70316 4.70805 4.72304 Alpha virt. eigenvalues -- 4.74236 4.75686 4.76259 4.77133 4.79183 Alpha virt. eigenvalues -- 4.81350 4.83715 4.84714 4.86683 4.87110 Alpha virt. eigenvalues -- 4.89671 4.92116 4.94418 4.97391 4.99473 Alpha virt. eigenvalues -- 5.00400 5.01165 5.02171 5.03375 5.04170 Alpha virt. eigenvalues -- 5.07653 5.09614 5.11354 5.11838 5.13155 Alpha virt. eigenvalues -- 5.13279 5.17425 5.17863 5.18905 5.19187 Alpha virt. eigenvalues -- 5.21062 5.23203 5.25154 5.25388 5.27029 Alpha virt. eigenvalues -- 5.28400 5.30255 5.32814 5.35455 5.35846 Alpha virt. eigenvalues -- 5.38484 5.40750 5.41936 5.44825 5.48326 Alpha virt. eigenvalues -- 5.50325 5.52225 5.53945 5.58146 5.60499 Alpha virt. eigenvalues -- 5.62212 5.65066 5.65769 5.68275 5.71076 Alpha virt. eigenvalues -- 5.74998 5.81652 5.84121 5.87142 5.89366 Alpha virt. eigenvalues -- 5.90267 5.92709 5.95878 5.97143 5.98874 Alpha virt. eigenvalues -- 5.99818 6.00912 6.03805 6.08252 6.09569 Alpha virt. eigenvalues -- 6.14295 6.20935 6.22330 6.24839 6.27846 Alpha virt. eigenvalues -- 6.29715 6.32764 6.34896 6.41295 6.43038 Alpha virt. eigenvalues -- 6.44384 6.47346 6.50037 6.52037 6.57622 Alpha virt. eigenvalues -- 6.59604 6.60586 6.61829 6.63432 6.65462 Alpha virt. eigenvalues -- 6.67385 6.69674 6.70485 6.72477 6.77685 Alpha virt. eigenvalues -- 6.78724 6.79784 6.82120 6.90185 6.92070 Alpha virt. eigenvalues -- 6.95352 6.95515 6.97012 6.99325 7.01241 Alpha virt. eigenvalues -- 7.05354 7.09639 7.12646 7.15750 7.19028 Alpha virt. eigenvalues -- 7.20582 7.25877 7.28814 7.31361 7.36400 Alpha virt. eigenvalues -- 7.37602 7.45565 7.47625 7.64243 7.73563 Alpha virt. eigenvalues -- 7.81192 7.82555 7.97810 8.22390 8.33006 Alpha virt. eigenvalues -- 8.37072 13.48668 15.02821 15.24152 15.58697 Alpha virt. eigenvalues -- 17.50480 17.55701 17.70409 18.49476 19.15011 Beta occ. eigenvalues -- -19.36189 -19.32111 -19.31908 -19.30333 -10.35807 Beta occ. eigenvalues -- -10.35643 -10.30214 -10.28558 -10.28385 -1.27798 Beta occ. eigenvalues -- -1.24590 -1.03154 -0.96610 -0.88391 -0.83573 Beta occ. eigenvalues -- -0.80670 -0.72850 -0.67593 -0.63466 -0.61159 Beta occ. eigenvalues -- -0.60015 -0.56804 -0.56113 -0.54812 -0.52193 Beta occ. eigenvalues -- -0.50166 -0.49193 -0.48714 -0.48059 -0.46774 Beta occ. eigenvalues -- -0.44840 -0.43938 -0.41655 -0.39887 -0.36459 Beta occ. eigenvalues -- -0.34682 Beta virt. eigenvalues -- -0.03012 0.02636 0.03617 0.03809 0.04177 Beta virt. eigenvalues -- 0.05372 0.05509 0.05955 0.06194 0.06950 Beta virt. eigenvalues -- 0.07855 0.08443 0.09761 0.10096 0.10868 Beta virt. eigenvalues -- 0.11524 0.11630 0.11937 0.12457 0.12872 Beta virt. eigenvalues -- 0.13214 0.13754 0.14036 0.14394 0.14875 Beta virt. eigenvalues -- 0.15272 0.15615 0.15998 0.16531 0.17132 Beta virt. eigenvalues -- 0.17526 0.17889 0.18823 0.19359 0.19883 Beta virt. eigenvalues -- 0.20229 0.20843 0.21496 0.22483 0.22644 Beta virt. eigenvalues -- 0.23638 0.23943 0.24268 0.24490 0.25501 Beta virt. eigenvalues -- 0.25867 0.26249 0.26591 0.27076 0.27661 Beta virt. eigenvalues -- 0.28275 0.28742 0.28853 0.28953 0.29774 Beta virt. eigenvalues -- 0.30551 0.31019 0.31637 0.32158 0.32650 Beta virt. eigenvalues -- 0.33233 0.33507 0.33749 0.34791 0.35831 Beta virt. eigenvalues -- 0.36183 0.36334 0.36832 0.36985 0.37536 Beta virt. eigenvalues -- 0.38315 0.38792 0.38967 0.39415 0.39649 Beta virt. eigenvalues -- 0.40249 0.40873 0.40985 0.41508 0.41951 Beta virt. eigenvalues -- 0.42457 0.43205 0.43677 0.43968 0.44307 Beta virt. eigenvalues -- 0.45077 0.45681 0.46341 0.46910 0.47101 Beta virt. eigenvalues -- 0.47760 0.48494 0.48974 0.49267 0.50087 Beta virt. eigenvalues -- 0.50569 0.50933 0.51210 0.52136 0.52537 Beta virt. eigenvalues -- 0.53074 0.53168 0.54447 0.54997 0.55506 Beta virt. eigenvalues -- 0.55914 0.56348 0.56785 0.57989 0.58524 Beta virt. eigenvalues -- 0.59065 0.59716 0.60313 0.60537 0.61050 Beta virt. eigenvalues -- 0.62369 0.62861 0.63325 0.63875 0.64645 Beta virt. eigenvalues -- 0.64937 0.65599 0.66530 0.67232 0.68561 Beta virt. eigenvalues -- 0.68816 0.70078 0.70430 0.71557 0.72458 Beta virt. eigenvalues -- 0.73499 0.73924 0.74888 0.75505 0.75923 Beta virt. eigenvalues -- 0.76982 0.77432 0.78014 0.79110 0.79532 Beta virt. eigenvalues -- 0.79561 0.80597 0.81583 0.81796 0.82600 Beta virt. eigenvalues -- 0.83713 0.84699 0.85003 0.85548 0.86235 Beta virt. eigenvalues -- 0.86291 0.87000 0.87410 0.88240 0.88319 Beta virt. eigenvalues -- 0.89011 0.90046 0.90612 0.90841 0.91274 Beta virt. eigenvalues -- 0.91780 0.92521 0.93096 0.93565 0.93721 Beta virt. eigenvalues -- 0.95717 0.96064 0.97009 0.97496 0.97780 Beta virt. eigenvalues -- 0.97996 0.98475 0.98879 0.99878 1.00396 Beta virt. eigenvalues -- 1.00844 1.01522 1.02793 1.02847 1.04010 Beta virt. eigenvalues -- 1.04163 1.04447 1.05192 1.06370 1.06615 Beta virt. eigenvalues -- 1.07839 1.08703 1.09783 1.10358 1.10457 Beta virt. eigenvalues -- 1.11254 1.11460 1.12678 1.13065 1.13595 Beta virt. eigenvalues -- 1.14367 1.14950 1.16182 1.17250 1.18563 Beta virt. eigenvalues -- 1.18943 1.19681 1.19998 1.20726 1.21175 Beta virt. eigenvalues -- 1.21859 1.22937 1.23878 1.24522 1.25312 Beta virt. eigenvalues -- 1.26216 1.27301 1.28254 1.28660 1.30322 Beta virt. eigenvalues -- 1.30468 1.32281 1.32837 1.33757 1.34265 Beta virt. eigenvalues -- 1.35377 1.35795 1.36606 1.37574 1.38340 Beta virt. eigenvalues -- 1.39470 1.39838 1.40377 1.41586 1.42391 Beta virt. eigenvalues -- 1.42699 1.43881 1.44414 1.45875 1.46410 Beta virt. eigenvalues -- 1.47201 1.48071 1.48459 1.48908 1.49929 Beta virt. eigenvalues -- 1.50534 1.51036 1.51794 1.53474 1.54389 Beta virt. eigenvalues -- 1.54613 1.55518 1.56297 1.56855 1.57418 Beta virt. eigenvalues -- 1.58373 1.58713 1.60213 1.60711 1.60887 Beta virt. eigenvalues -- 1.61911 1.62472 1.63259 1.64268 1.64569 Beta virt. eigenvalues -- 1.65903 1.67079 1.67828 1.68134 1.68676 Beta virt. eigenvalues -- 1.70059 1.70579 1.71416 1.72996 1.73879 Beta virt. eigenvalues -- 1.74148 1.74955 1.75784 1.76366 1.76580 Beta virt. eigenvalues -- 1.77709 1.78660 1.78928 1.80505 1.81072 Beta virt. eigenvalues -- 1.81556 1.82218 1.82890 1.84377 1.85261 Beta virt. eigenvalues -- 1.85991 1.86250 1.87907 1.88891 1.89466 Beta virt. eigenvalues -- 1.90746 1.91219 1.91822 1.92610 1.94003 Beta virt. eigenvalues -- 1.95262 1.95630 1.97336 1.97506 1.98058 Beta virt. eigenvalues -- 2.00517 2.01533 2.01920 2.04047 2.04413 Beta virt. eigenvalues -- 2.05265 2.07102 2.08812 2.09834 2.09971 Beta virt. eigenvalues -- 2.11128 2.12189 2.13040 2.13618 2.14463 Beta virt. eigenvalues -- 2.14645 2.16661 2.17265 2.18272 2.19194 Beta virt. eigenvalues -- 2.20147 2.21346 2.22435 2.22933 2.24994 Beta virt. eigenvalues -- 2.25874 2.26479 2.27465 2.27897 2.29556 Beta virt. eigenvalues -- 2.30579 2.31338 2.33867 2.34001 2.34616 Beta virt. eigenvalues -- 2.35522 2.37843 2.38806 2.39622 2.41894 Beta virt. eigenvalues -- 2.42123 2.43130 2.43898 2.45662 2.47988 Beta virt. eigenvalues -- 2.48168 2.49931 2.50445 2.51521 2.54184 Beta virt. eigenvalues -- 2.57041 2.59085 2.59786 2.61076 2.64350 Beta virt. eigenvalues -- 2.65002 2.65211 2.66790 2.68870 2.70448 Beta virt. eigenvalues -- 2.72722 2.73019 2.76353 2.77778 2.78797 Beta virt. eigenvalues -- 2.81208 2.83354 2.83860 2.84761 2.85927 Beta virt. eigenvalues -- 2.89661 2.91584 2.94069 2.97212 2.97769 Beta virt. eigenvalues -- 2.97892 3.00828 3.03207 3.05011 3.07991 Beta virt. eigenvalues -- 3.09424 3.11933 3.15090 3.16751 3.19521 Beta virt. eigenvalues -- 3.20276 3.22622 3.23490 3.26597 3.27550 Beta virt. eigenvalues -- 3.29082 3.30564 3.31176 3.33093 3.33944 Beta virt. eigenvalues -- 3.36456 3.37576 3.38447 3.39246 3.42512 Beta virt. eigenvalues -- 3.42675 3.46726 3.47148 3.49279 3.50099 Beta virt. eigenvalues -- 3.50503 3.51762 3.52236 3.53933 3.55554 Beta virt. eigenvalues -- 3.56147 3.57833 3.59286 3.60548 3.61265 Beta virt. eigenvalues -- 3.62677 3.62885 3.64101 3.65940 3.67541 Beta virt. eigenvalues -- 3.68471 3.69675 3.70487 3.73509 3.74067 Beta virt. eigenvalues -- 3.75749 3.76166 3.77793 3.78480 3.79878 Beta virt. eigenvalues -- 3.81089 3.82113 3.82370 3.84024 3.85265 Beta virt. eigenvalues -- 3.86639 3.88808 3.90026 3.92148 3.92781 Beta virt. eigenvalues -- 3.93574 3.95200 3.96047 3.97814 3.99950 Beta virt. eigenvalues -- 4.01602 4.02693 4.04691 4.05085 4.06365 Beta virt. eigenvalues -- 4.06961 4.08249 4.08981 4.09372 4.11710 Beta virt. eigenvalues -- 4.13088 4.13876 4.15031 4.17241 4.18098 Beta virt. eigenvalues -- 4.19854 4.21117 4.21907 4.23129 4.24047 Beta virt. eigenvalues -- 4.27790 4.29742 4.31607 4.34561 4.35736 Beta virt. eigenvalues -- 4.36206 4.36534 4.39266 4.40322 4.42041 Beta virt. eigenvalues -- 4.43912 4.45532 4.46119 4.46593 4.47511 Beta virt. eigenvalues -- 4.51220 4.51618 4.52424 4.54698 4.56930 Beta virt. eigenvalues -- 4.58549 4.59974 4.61978 4.63198 4.64320 Beta virt. eigenvalues -- 4.64794 4.67092 4.67933 4.70449 4.71035 Beta virt. eigenvalues -- 4.72453 4.74459 4.76121 4.76635 4.77452 Beta virt. eigenvalues -- 4.79805 4.81477 4.83764 4.85281 4.86846 Beta virt. eigenvalues -- 4.87427 4.89822 4.92244 4.94557 4.97422 Beta virt. eigenvalues -- 4.99534 5.00508 5.01198 5.02289 5.03477 Beta virt. eigenvalues -- 5.04197 5.07724 5.09652 5.11399 5.11928 Beta virt. eigenvalues -- 5.13199 5.13358 5.17465 5.17918 5.18970 Beta virt. eigenvalues -- 5.19230 5.21108 5.23237 5.25223 5.25452 Beta virt. eigenvalues -- 5.27100 5.28438 5.30291 5.32854 5.35566 Beta virt. eigenvalues -- 5.35945 5.38539 5.40788 5.41986 5.44858 Beta virt. eigenvalues -- 5.48365 5.50391 5.52290 5.53968 5.58258 Beta virt. eigenvalues -- 5.60550 5.62306 5.65119 5.65874 5.68376 Beta virt. eigenvalues -- 5.71161 5.75428 5.81989 5.84231 5.87403 Beta virt. eigenvalues -- 5.89712 5.90731 5.93670 5.96380 5.97734 Beta virt. eigenvalues -- 5.98942 6.00079 6.01669 6.04271 6.08537 Beta virt. eigenvalues -- 6.10150 6.14385 6.22975 6.24732 6.28068 Beta virt. eigenvalues -- 6.29595 6.29978 6.33759 6.35180 6.41478 Beta virt. eigenvalues -- 6.43200 6.45203 6.47478 6.51667 6.54500 Beta virt. eigenvalues -- 6.58030 6.59788 6.61319 6.62360 6.64701 Beta virt. eigenvalues -- 6.67316 6.68355 6.69877 6.70780 6.73634 Beta virt. eigenvalues -- 6.78616 6.81135 6.83665 6.85440 6.90761 Beta virt. eigenvalues -- 6.92511 6.95553 6.96263 6.99549 7.01337 Beta virt. eigenvalues -- 7.03365 7.05491 7.09660 7.12747 7.18870 Beta virt. eigenvalues -- 7.19824 7.22437 7.26910 7.30165 7.32782 Beta virt. eigenvalues -- 7.36485 7.39025 7.46089 7.50192 7.64278 Beta virt. eigenvalues -- 7.73567 7.81206 7.83560 7.99025 8.22397 Beta virt. eigenvalues -- 8.34026 8.37076 13.51566 15.03713 15.24669 Beta virt. eigenvalues -- 15.58705 17.50496 17.55683 17.70427 18.49480 Beta virt. eigenvalues -- 19.15022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395787 0.342958 -0.026490 -0.021819 0.021834 -0.020183 2 C 0.342958 6.166318 0.326050 0.500666 -0.196271 -0.202173 3 H -0.026490 0.326050 0.480235 -0.034458 -0.011812 -0.000534 4 H -0.021819 0.500666 -0.034458 0.506554 -0.066957 -0.049930 5 C 0.021834 -0.196271 -0.011812 -0.066957 5.790585 0.489087 6 H -0.020183 -0.202173 -0.000534 -0.049930 0.489087 0.767695 7 C 0.015421 0.033258 -0.038890 -0.016869 -0.246043 -0.158304 8 H -0.005582 0.028348 -0.003805 0.007646 -0.048315 -0.031300 9 H 0.010250 0.044106 0.008047 0.003575 -0.220080 -0.127453 10 C -0.004833 -0.112411 -0.018600 0.010486 0.172936 0.015485 11 H -0.004318 0.017792 -0.006399 0.003565 0.024660 0.004141 12 C 0.000486 -0.000746 -0.000921 0.000507 -0.036244 0.011592 13 H 0.000077 -0.001372 -0.000592 0.000246 0.019169 0.001006 14 H -0.000635 0.010506 -0.000210 0.001697 -0.018002 -0.001696 15 H -0.000236 -0.003296 -0.000779 -0.000470 -0.003136 0.001368 16 O 0.001406 0.100252 0.012265 0.005854 -0.125344 -0.076939 17 O 0.012106 -0.012382 -0.001162 -0.037869 -0.077908 -0.016548 18 H -0.001410 -0.003132 0.000442 -0.000799 -0.009407 0.028740 19 O 0.001132 0.004036 0.002025 -0.000235 -0.011931 -0.002748 20 O -0.001634 0.002361 0.000213 -0.001012 -0.003310 0.006630 7 8 9 10 11 12 1 H 0.015421 -0.005582 0.010250 -0.004833 -0.004318 0.000486 2 C 0.033258 0.028348 0.044106 -0.112411 0.017792 -0.000746 3 H -0.038890 -0.003805 0.008047 -0.018600 -0.006399 -0.000921 4 H -0.016869 0.007646 0.003575 0.010486 0.003565 0.000507 5 C -0.246043 -0.048315 -0.220080 0.172936 0.024660 -0.036244 6 H -0.158304 -0.031300 -0.127453 0.015485 0.004141 0.011592 7 C 6.176006 0.431813 0.444343 -0.182367 -0.051111 0.020868 8 H 0.431813 0.464856 -0.008802 -0.068667 -0.001550 0.018028 9 H 0.444343 -0.008802 0.824084 -0.162355 -0.005172 -0.066040 10 C -0.182367 -0.068667 -0.162355 5.960868 0.250517 -0.174031 11 H -0.051111 -0.001550 -0.005172 0.250517 0.599688 -0.071039 12 C 0.020868 0.018028 -0.066040 -0.174031 -0.071039 6.102416 13 H -0.047350 0.003646 -0.037557 -0.019396 -0.005494 0.419437 14 H 0.000298 0.000142 0.010678 -0.002442 0.016801 0.317978 15 H 0.005993 0.000684 -0.007050 -0.020032 -0.038332 0.466908 16 O 0.092859 -0.000555 0.016030 -0.029508 -0.003599 -0.018787 17 O 0.013347 -0.001593 0.002792 0.008984 -0.000509 -0.006848 18 H -0.007775 -0.000621 -0.002374 0.001978 0.000141 0.001286 19 O 0.056200 -0.002926 0.030792 -0.130771 -0.068520 0.030793 20 O 0.046923 -0.024678 -0.017818 -0.123041 0.059576 -0.012455 13 14 15 16 17 18 1 H 0.000077 -0.000635 -0.000236 0.001406 0.012106 -0.001410 2 C -0.001372 0.010506 -0.003296 0.100252 -0.012382 -0.003132 3 H -0.000592 -0.000210 -0.000779 0.012265 -0.001162 0.000442 4 H 0.000246 0.001697 -0.000470 0.005854 -0.037869 -0.000799 5 C 0.019169 -0.018002 -0.003136 -0.125344 -0.077908 -0.009407 6 H 0.001006 -0.001696 0.001368 -0.076939 -0.016548 0.028740 7 C -0.047350 0.000298 0.005993 0.092859 0.013347 -0.007775 8 H 0.003646 0.000142 0.000684 -0.000555 -0.001593 -0.000621 9 H -0.037557 0.010678 -0.007050 0.016030 0.002792 -0.002374 10 C -0.019396 -0.002442 -0.020032 -0.029508 0.008984 0.001978 11 H -0.005494 0.016801 -0.038332 -0.003599 -0.000509 0.000141 12 C 0.419437 0.317978 0.466908 -0.018787 -0.006848 0.001286 13 H 0.424524 -0.015756 -0.000108 -0.007210 -0.001591 -0.000132 14 H -0.015756 0.347704 -0.019427 -0.005922 0.003362 0.001224 15 H -0.000108 -0.019427 0.425921 0.000651 -0.000215 0.000044 16 O -0.007210 -0.005922 0.000651 8.691572 -0.271800 0.048318 17 O -0.001591 0.003362 -0.000215 -0.271800 8.552873 0.167807 18 H -0.000132 0.001224 0.000044 0.048318 0.167807 0.617889 19 O 0.013870 -0.007435 0.025038 0.002311 0.000207 -0.000029 20 O -0.004129 -0.000492 -0.005119 0.000326 -0.000127 0.000016 19 20 1 H 0.001132 -0.001634 2 C 0.004036 0.002361 3 H 0.002025 0.000213 4 H -0.000235 -0.001012 5 C -0.011931 -0.003310 6 H -0.002748 0.006630 7 C 0.056200 0.046923 8 H -0.002926 -0.024678 9 H 0.030792 -0.017818 10 C -0.130771 -0.123041 11 H -0.068520 0.059576 12 C 0.030793 -0.012455 13 H 0.013870 -0.004129 14 H -0.007435 -0.000492 15 H 0.025038 -0.005119 16 O 0.002311 0.000326 17 O 0.000207 -0.000127 18 H -0.000029 0.000016 19 O 8.614612 -0.280733 20 O -0.280733 8.749580 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000587 -0.000219 0.000541 -0.001092 -0.000283 0.000275 2 C -0.000219 -0.001041 -0.000554 -0.001102 -0.003705 -0.001042 3 H 0.000541 -0.000554 0.006452 -0.008327 0.002667 0.004589 4 H -0.001092 -0.001102 -0.008327 0.018997 -0.007825 -0.012564 5 C -0.000283 -0.003705 0.002667 -0.007825 0.016283 0.024631 6 H 0.000275 -0.001042 0.004589 -0.012564 0.024631 0.050485 7 C 0.000329 0.008844 0.001268 0.003647 0.022081 -0.020752 8 H -0.000353 -0.000737 -0.002244 0.003203 -0.014468 -0.016653 9 H 0.000114 -0.000329 -0.000795 0.001390 -0.026829 -0.016524 10 C 0.000411 -0.001077 -0.000597 0.000436 -0.002700 -0.001007 11 H 0.000136 -0.000930 -0.001198 0.000006 -0.002960 0.000030 12 C -0.000323 -0.000456 -0.000858 0.001203 -0.006124 -0.002787 13 H -0.000042 -0.000138 -0.000056 -0.000003 -0.002859 -0.000090 14 H -0.000061 -0.000103 -0.000100 0.000154 -0.001134 -0.000680 15 H 0.000024 0.000440 0.000104 0.000013 0.001604 0.000079 16 O 0.000022 0.000461 -0.000581 0.001553 -0.002186 -0.005725 17 O 0.000002 0.000635 -0.000299 0.000793 0.001568 -0.000858 18 H 0.000014 -0.000104 0.000080 -0.000291 0.000172 0.001216 19 O -0.000086 0.000144 -0.000020 -0.000017 -0.002961 -0.001620 20 O 0.000296 0.000111 -0.000014 0.000020 0.007395 0.001398 7 8 9 10 11 12 1 H 0.000329 -0.000353 0.000114 0.000411 0.000136 -0.000323 2 C 0.008844 -0.000737 -0.000329 -0.001077 -0.000930 -0.000456 3 H 0.001268 -0.002244 -0.000795 -0.000597 -0.001198 -0.000858 4 H 0.003647 0.003203 0.001390 0.000436 0.000006 0.001203 5 C 0.022081 -0.014468 -0.026829 -0.002700 -0.002960 -0.006124 6 H -0.020752 -0.016653 -0.016524 -0.001007 0.000030 -0.002787 7 C 0.018293 -0.016620 -0.014816 0.016126 0.000309 0.000767 8 H -0.016620 0.020881 0.014538 0.004628 0.003339 0.003257 9 H -0.014816 0.014538 0.041272 -0.006311 0.000903 0.001409 10 C 0.016126 0.004628 -0.006311 -0.021615 0.008765 -0.006129 11 H 0.000309 0.003339 0.000903 0.008765 0.002810 -0.003425 12 C 0.000767 0.003257 0.001409 -0.006129 -0.003425 0.014894 13 H 0.003756 0.000786 0.000567 -0.000952 0.000442 0.000883 14 H -0.002730 0.000360 0.001234 0.002906 -0.000047 -0.001691 15 H 0.001172 -0.000627 -0.001204 -0.007888 -0.000030 0.000788 16 O 0.001737 0.000750 0.001173 0.000690 -0.000024 0.000730 17 O -0.002338 0.000108 -0.000086 0.001217 0.000104 -0.000095 18 H -0.000547 -0.000120 -0.000205 0.000036 0.000006 -0.000102 19 O -0.015285 0.004706 0.019722 -0.022929 -0.003738 0.007675 20 O 0.004697 -0.009406 -0.011076 0.019902 -0.004416 -0.002572 13 14 15 16 17 18 1 H -0.000042 -0.000061 0.000024 0.000022 0.000002 0.000014 2 C -0.000138 -0.000103 0.000440 0.000461 0.000635 -0.000104 3 H -0.000056 -0.000100 0.000104 -0.000581 -0.000299 0.000080 4 H -0.000003 0.000154 0.000013 0.001553 0.000793 -0.000291 5 C -0.002859 -0.001134 0.001604 -0.002186 0.001568 0.000172 6 H -0.000090 -0.000680 0.000079 -0.005725 -0.000858 0.001216 7 C 0.003756 -0.002730 0.001172 0.001737 -0.002338 -0.000547 8 H 0.000786 0.000360 -0.000627 0.000750 0.000108 -0.000120 9 H 0.000567 0.001234 -0.001204 0.001173 -0.000086 -0.000205 10 C -0.000952 0.002906 -0.007888 0.000690 0.001217 0.000036 11 H 0.000442 -0.000047 -0.000030 -0.000024 0.000104 0.000006 12 C 0.000883 -0.001691 0.000788 0.000730 -0.000095 -0.000102 13 H -0.004600 0.003535 -0.002452 0.000601 0.000136 -0.000011 14 H 0.003535 -0.002065 -0.000040 -0.000416 -0.000165 -0.000023 15 H -0.002452 -0.000040 0.004911 0.000261 -0.000031 -0.000003 16 O 0.000601 -0.000416 0.000261 0.001317 0.000441 -0.000419 17 O 0.000136 -0.000165 -0.000031 0.000441 -0.001423 0.000286 18 H -0.000011 -0.000023 -0.000003 -0.000419 0.000286 0.000063 19 O -0.000689 0.000047 0.003802 -0.000212 -0.000063 -0.000004 20 O -0.000130 0.000051 -0.000218 -0.000068 -0.000014 0.000001 19 20 1 H -0.000086 0.000296 2 C 0.000144 0.000111 3 H -0.000020 -0.000014 4 H -0.000017 0.000020 5 C -0.002961 0.007395 6 H -0.001620 0.001398 7 C -0.015285 0.004697 8 H 0.004706 -0.009406 9 H 0.019722 -0.011076 10 C -0.022929 0.019902 11 H -0.003738 -0.004416 12 C 0.007675 -0.002572 13 H -0.000689 -0.000130 14 H 0.000047 0.000051 15 H 0.003802 -0.000218 16 O -0.000212 -0.000068 17 O -0.000063 -0.000014 18 H -0.000004 0.000001 19 O 0.469056 -0.165083 20 O -0.165083 0.863326 Mulliken charges and spin densities: 1 2 1 H 0.285682 0.000292 2 C -1.044869 -0.000901 3 H 0.315373 0.000055 4 H 0.189622 0.000196 5 C 0.556489 0.002367 6 H 0.362063 0.002401 7 C -0.588620 0.009937 8 H 0.243228 -0.004671 9 H 0.260003 0.004148 10 C 0.627200 -0.016089 11 H 0.279162 0.000082 12 C -1.003189 0.007045 13 H 0.258713 -0.001316 14 H 0.361626 -0.000969 15 H 0.171593 0.000707 16 O -0.432179 0.000105 17 O -0.332927 -0.000082 18 H 0.157794 0.000044 19 O -0.275689 0.292447 20 O -0.391076 0.704200 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.254192 -0.000357 5 C 0.918552 0.004768 7 C -0.085388 0.009415 10 C 0.906361 -0.016007 12 C -0.211256 0.005468 16 O -0.432179 0.000105 17 O -0.175133 -0.000037 19 O -0.275689 0.292447 20 O -0.391076 0.704200 APT charges: 1 1 H 0.009047 2 C -0.035487 3 H 0.000743 4 H 0.014925 5 C 0.500184 6 H -0.074327 7 C -0.015628 8 H 0.008189 9 H -0.005632 10 C 0.429687 11 H -0.030605 12 C -0.012118 13 H 0.008555 14 H 0.038933 15 H -0.000212 16 O -0.326316 17 O -0.311957 18 H 0.243334 19 O -0.315163 20 O -0.126150 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.010773 5 C 0.425857 7 C -0.013071 10 C 0.399082 12 C 0.035158 16 O -0.326316 17 O -0.068623 19 O -0.315163 20 O -0.126150 Electronic spatial extent (au): = 1539.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5785 Y= -0.0530 Z= -0.5798 Tot= 2.6434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.6893 YY= -54.2220 ZZ= -51.0823 XY= -3.6907 XZ= -6.8225 YZ= -0.2631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3581 YY= 2.1092 ZZ= 5.2489 XY= -3.6907 XZ= -6.8225 YZ= -0.2631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.4238 YYY= 1.8181 ZZZ= -6.4757 XYY= 1.5341 XXY= 9.5497 XXZ= -14.9354 XZZ= 5.7500 YZZ= 2.0801 YYZ= -1.7768 XYZ= -3.6819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1325.6675 YYYY= -376.9567 ZZZZ= -192.2933 XXXY= 5.8769 XXXZ= -96.3649 YYYX= 11.0573 YYYZ= -0.1270 ZZZX= -13.6420 ZZZY= -0.7351 XXYY= -283.8207 XXZZ= -217.2029 YYZZ= -93.8045 XXYZ= -13.9257 YYXZ= -3.9992 ZZXY= 7.8279 N-N= 4.959045472847D+02 E-N=-2.158738171473D+03 KE= 4.950196279351D+02 Exact polarizability: 97.764 4.185 81.340 0.371 0.360 71.359 Approx polarizability: 93.893 5.005 88.656 0.955 0.059 79.802 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00002 0.08454 0.03016 0.02820 2 C(13) -0.00008 -0.08647 -0.03086 -0.02884 3 H(1) 0.00003 0.15173 0.05414 0.05061 4 H(1) 0.00007 0.32421 0.11569 0.10815 5 C(13) -0.00079 -0.88797 -0.31685 -0.29620 6 H(1) 0.00043 1.93874 0.69179 0.64670 7 C(13) 0.00427 4.80545 1.71470 1.60292 8 H(1) -0.00040 -1.76769 -0.63075 -0.58964 9 H(1) -0.00020 -0.89334 -0.31877 -0.29799 10 C(13) -0.01032 -11.59952 -4.13900 -3.86918 11 H(1) 0.00312 13.96409 4.98274 4.65792 12 C(13) 0.00049 0.54525 0.19456 0.18188 13 H(1) -0.00013 -0.58328 -0.20813 -0.19456 14 H(1) -0.00038 -1.71966 -0.61362 -0.57362 15 H(1) -0.00010 -0.45699 -0.16306 -0.15243 16 O(17) -0.00004 0.02487 0.00887 0.00829 17 O(17) -0.00008 0.04715 0.01683 0.01573 18 H(1) 0.00000 0.01149 0.00410 0.00383 19 O(17) 0.04026 -24.40547 -8.70848 -8.14079 20 O(17) 0.03961 -24.01151 -8.56790 -8.00938 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002177 -0.000852 -0.001325 2 Atom 0.002637 -0.001563 -0.001074 3 Atom 0.002159 -0.001626 -0.000534 4 Atom 0.001416 -0.000755 -0.000661 5 Atom 0.005671 -0.002733 -0.002938 6 Atom 0.002556 -0.001297 -0.001259 7 Atom 0.005932 0.000627 -0.006559 8 Atom 0.013144 -0.004863 -0.008281 9 Atom 0.005099 -0.004756 -0.000343 10 Atom 0.014964 -0.005639 -0.009324 11 Atom 0.007714 -0.008153 0.000440 12 Atom 0.002371 0.001994 -0.004365 13 Atom 0.000309 0.003703 -0.004012 14 Atom 0.001802 -0.000317 -0.001485 15 Atom -0.002459 0.003790 -0.001331 16 Atom 0.002880 -0.001147 -0.001732 17 Atom 0.000556 -0.000170 -0.000386 18 Atom 0.001000 -0.000460 -0.000540 19 Atom -0.502769 -0.811499 1.314269 20 Atom -0.949117 -1.405774 2.354892 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.001909 0.001449 -0.000725 2 Atom -0.000875 0.001065 -0.000310 3 Atom -0.000264 0.002042 -0.000114 4 Atom -0.000512 0.000671 -0.000159 5 Atom -0.000632 -0.000335 -0.000011 6 Atom -0.000764 -0.000684 0.000310 7 Atom -0.010581 -0.010619 0.013444 8 Atom -0.005515 -0.006240 0.002421 9 Atom 0.001984 -0.006232 -0.001582 10 Atom 0.004619 0.007098 0.003177 11 Atom 0.001027 0.014611 0.000744 12 Atom 0.008186 0.002139 0.001830 13 Atom 0.005946 -0.000198 -0.000104 14 Atom 0.003095 0.001823 0.001303 15 Atom 0.004359 0.002666 0.005398 16 Atom 0.001014 0.000071 -0.000017 17 Atom -0.000046 -0.000279 0.000017 18 Atom 0.000250 -0.000182 -0.000022 19 Atom -0.130171 -0.761620 0.347615 20 Atom -0.257845 -1.436429 0.635854 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -0.992 -0.354 -0.331 -0.1666 0.3479 0.9226 1 H(1) Bbb -0.0018 -0.944 -0.337 -0.315 0.4906 0.8409 -0.2284 Bcc 0.0036 1.937 0.691 0.646 0.8553 -0.4146 0.3108 Baa -0.0018 -0.236 -0.084 -0.079 0.1383 0.9651 0.2222 2 C(13) Bbb -0.0013 -0.180 -0.064 -0.060 -0.2901 -0.1751 0.9408 Bcc 0.0031 0.417 0.149 0.139 0.9469 -0.1946 0.2558 Baa -0.0017 -0.887 -0.317 -0.296 0.3412 0.7701 -0.5390 3 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 -0.3328 0.6352 0.6970 Bcc 0.0033 1.748 0.624 0.583 0.8791 -0.0584 0.4730 Baa -0.0009 -0.467 -0.166 -0.156 0.0560 0.8767 0.4778 4 H(1) Bbb -0.0009 -0.456 -0.163 -0.152 -0.3439 -0.4323 0.8336 Bcc 0.0017 0.923 0.329 0.308 0.9373 -0.2110 0.2773 Baa -0.0030 -0.397 -0.142 -0.132 0.0522 0.1938 0.9796 5 C(13) Bbb -0.0028 -0.372 -0.133 -0.124 0.0655 0.9782 -0.1970 Bcc 0.0057 0.769 0.274 0.257 0.9965 -0.0744 -0.0384 Baa -0.0016 -0.849 -0.303 -0.283 0.0355 0.7664 -0.6414 6 H(1) Bbb -0.0012 -0.662 -0.236 -0.221 0.2580 0.6130 0.7468 Bcc 0.0028 1.512 0.539 0.504 0.9655 -0.1919 -0.1760 Baa -0.0171 -2.300 -0.821 -0.767 0.1287 -0.5485 0.8262 7 C(13) Bbb -0.0064 -0.860 -0.307 -0.287 0.7520 0.5970 0.2793 Bcc 0.0236 3.160 1.128 1.054 0.6464 -0.5854 -0.4893 Baa -0.0102 -5.428 -1.937 -1.811 0.2019 -0.2249 0.9532 8 H(1) Bbb -0.0063 -3.371 -1.203 -1.125 0.3148 0.9365 0.1542 Bcc 0.0165 8.800 3.140 2.935 0.9274 -0.2690 -0.2599 Baa -0.0053 -2.809 -1.002 -0.937 0.0073 0.9493 0.3143 9 H(1) Bbb -0.0044 -2.325 -0.830 -0.776 0.5688 -0.2625 0.7795 Bcc 0.0096 5.134 1.832 1.712 0.8225 0.1731 -0.5418 Baa -0.0119 -1.597 -0.570 -0.533 -0.1874 -0.3310 0.9248 10 C(13) Bbb -0.0062 -0.828 -0.296 -0.276 -0.2911 0.9179 0.2695 Bcc 0.0181 2.425 0.865 0.809 0.9381 0.2187 0.2684 Baa -0.0110 -5.859 -2.091 -1.954 -0.6163 0.0167 0.7873 11 H(1) Bbb -0.0082 -4.381 -1.563 -1.461 -0.0261 0.9988 -0.0417 Bcc 0.0192 10.240 3.654 3.416 0.7871 0.0463 0.6151 Baa -0.0060 -0.810 -0.289 -0.270 0.7092 -0.6878 -0.1548 12 C(13) Bbb -0.0049 -0.651 -0.232 -0.217 -0.0184 -0.2375 0.9712 Bcc 0.0109 1.461 0.521 0.487 0.7048 0.6859 0.1811 Baa -0.0042 -2.252 -0.804 -0.751 0.7284 -0.5410 0.4203 13 H(1) Bbb -0.0040 -2.119 -0.756 -0.707 -0.3265 0.2653 0.9072 Bcc 0.0082 4.371 1.560 1.458 0.6023 0.7981 -0.0166 Baa -0.0025 -1.349 -0.481 -0.450 -0.5820 0.8132 0.0020 14 H(1) Bbb -0.0023 -1.218 -0.435 -0.406 -0.2715 -0.1967 0.9421 Bcc 0.0048 2.567 0.916 0.856 0.7665 0.5478 0.3353 Baa -0.0048 -2.553 -0.911 -0.851 0.4495 -0.6283 0.6350 15 H(1) Bbb -0.0046 -2.465 -0.880 -0.822 0.8009 -0.0314 -0.5979 Bcc 0.0094 5.018 1.790 1.674 0.3956 0.7774 0.4891 Baa -0.0017 0.126 0.045 0.042 -0.0345 0.0877 0.9956 16 O(17) Bbb -0.0014 0.100 0.036 0.033 -0.2287 0.9690 -0.0933 Bcc 0.0031 -0.226 -0.081 -0.075 0.9729 0.2309 0.0134 Baa -0.0005 0.033 0.012 0.011 0.2636 -0.0134 0.9645 17 O(17) Bbb -0.0002 0.013 0.004 0.004 0.0618 0.9981 -0.0030 Bcc 0.0006 -0.046 -0.016 -0.015 0.9627 -0.0604 -0.2639 Baa -0.0006 -0.300 -0.107 -0.100 0.1321 -0.1073 0.9854 18 H(1) Bbb -0.0005 -0.267 -0.095 -0.089 -0.1479 0.9809 0.1266 Bcc 0.0011 0.567 0.202 0.189 0.9801 0.1625 -0.1137 Baa -0.8677 62.784 22.403 20.942 0.0881 0.9880 -0.1266 19 O(17) Bbb -0.7796 56.414 20.130 18.818 0.9369 -0.0390 0.3473 Bcc 1.6473 -119.198 -42.533 -39.760 -0.3382 0.1493 0.9292 Baa -1.5222 110.144 39.302 36.740 0.4780 0.8777 0.0332 20 O(17) Bbb -1.4767 106.851 38.127 35.642 0.8070 -0.4538 0.3779 Bcc 2.9989 -216.995 -77.429 -72.382 -0.3467 0.1539 0.9253 --------------------------------------------------------------------------------- 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 --- -12.0097 -6.7088 -0.0008 0.0004 0.0011 5.6526 Low frequencies --- 42.2631 89.5330 103.8083 Diagonal vibrational polarizability: 21.0134625 81.7316587 37.2579057 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 -- 42.2482 89.5240 103.8028 Red. masses -- 4.1881 4.8219 3.9292 Frc consts -- 0.0044 0.0228 0.0249 IR Inten -- 3.6639 3.2726 3.4421 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.14 0.29 0.26 -0.20 -0.13 0.26 -0.28 -0.13 2 6 0.05 0.17 0.16 0.11 -0.11 -0.06 0.07 -0.16 0.01 3 1 0.03 0.26 0.08 -0.02 -0.21 -0.03 -0.09 -0.33 0.09 4 1 0.07 0.24 0.19 0.15 0.05 -0.05 0.12 0.03 0.01 5 6 0.01 -0.02 0.07 0.03 -0.07 -0.03 0.00 -0.01 0.10 6 1 0.00 -0.12 0.15 0.09 0.01 -0.06 0.02 0.11 0.02 7 6 -0.01 -0.09 0.07 0.00 -0.19 0.00 -0.02 -0.06 0.12 8 1 0.02 -0.10 0.08 0.02 -0.23 0.13 -0.01 -0.09 0.23 9 1 -0.02 -0.10 0.06 -0.06 -0.29 -0.07 -0.04 -0.15 0.06 10 6 -0.03 -0.10 0.06 0.04 -0.07 -0.04 -0.01 0.05 0.05 11 1 -0.14 -0.17 0.01 -0.05 -0.04 -0.03 -0.04 0.14 0.11 12 6 0.06 -0.15 0.20 0.17 -0.09 -0.07 -0.02 0.08 -0.09 13 1 0.17 -0.07 0.25 0.36 -0.12 -0.09 0.08 -0.03 -0.16 14 1 0.04 -0.25 0.28 0.11 -0.17 0.07 -0.06 0.11 0.00 15 1 0.04 -0.15 0.19 0.11 0.02 -0.19 -0.07 0.17 -0.21 16 8 -0.01 -0.01 -0.12 -0.12 0.01 0.01 -0.06 0.02 0.23 17 8 0.00 0.03 -0.14 -0.11 0.22 0.12 0.00 0.02 -0.24 18 1 -0.04 -0.08 -0.18 -0.06 0.26 0.15 -0.26 0.27 -0.28 19 8 0.01 0.05 -0.05 0.06 0.06 -0.10 -0.01 0.03 0.02 20 8 -0.08 0.09 -0.21 -0.15 0.15 0.13 0.05 0.01 -0.15 4 5 6 A A A Frequencies -- 120.0381 201.2848 218.9905 Red. masses -- 7.1100 3.2617 1.1515 Frc consts -- 0.0604 0.0779 0.0325 IR Inten -- 1.8508 2.3169 1.5355 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.06 -0.09 0.41 -0.14 -0.07 -0.02 0.01 -0.01 2 6 -0.03 0.00 0.03 0.25 -0.04 -0.06 0.00 0.00 -0.02 3 1 -0.20 -0.08 0.03 0.20 -0.13 0.00 0.03 0.00 -0.01 4 1 -0.02 0.11 0.13 0.31 0.13 -0.16 0.00 -0.03 -0.04 5 6 0.07 0.08 0.06 0.04 -0.01 -0.02 -0.01 0.00 -0.01 6 1 0.12 0.13 0.06 -0.08 -0.01 -0.09 -0.04 -0.01 -0.02 7 6 0.09 0.08 -0.05 -0.01 -0.01 0.12 -0.01 0.02 0.02 8 1 0.15 0.08 -0.19 0.00 -0.02 0.18 -0.02 0.02 0.04 9 1 0.17 0.15 -0.01 -0.07 -0.06 0.09 -0.03 0.01 0.01 10 6 -0.06 -0.05 -0.10 -0.07 0.03 0.07 -0.01 0.03 0.01 11 1 -0.18 -0.15 -0.17 -0.11 0.07 0.10 -0.04 0.03 0.01 12 6 -0.12 -0.08 0.10 -0.19 0.07 -0.01 -0.02 0.03 0.04 13 1 -0.09 0.04 0.17 -0.33 0.02 -0.04 0.54 -0.03 0.00 14 1 -0.15 -0.10 0.16 -0.16 0.20 -0.09 -0.24 -0.04 0.57 15 1 -0.17 -0.19 0.11 -0.18 0.02 0.03 -0.34 0.15 -0.38 16 8 0.11 0.06 0.19 0.08 -0.02 -0.10 0.00 0.00 -0.03 17 8 0.15 -0.08 -0.19 0.05 -0.05 0.09 -0.01 -0.01 0.01 18 1 -0.05 0.14 -0.22 0.16 -0.30 0.07 0.00 -0.14 -0.02 19 8 0.02 -0.05 -0.31 -0.05 0.01 -0.04 0.01 -0.01 -0.04 20 8 -0.22 0.04 0.29 -0.11 0.04 -0.04 0.05 -0.02 0.02 7 8 9 A A A Frequencies -- 231.6185 246.3781 252.6888 Red. masses -- 1.2193 1.3260 2.2822 Frc consts -- 0.0385 0.0474 0.0859 IR Inten -- 80.9703 1.0755 22.5159 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.12 -0.08 0.43 -0.24 -0.20 -0.25 0.20 0.07 2 6 -0.03 -0.04 0.01 -0.01 0.06 -0.01 0.01 0.02 -0.03 3 1 -0.18 -0.12 0.01 -0.51 -0.16 -0.04 0.31 0.14 0.00 4 1 -0.01 0.09 0.08 0.07 0.55 0.21 -0.04 -0.27 -0.15 5 6 -0.01 -0.02 0.02 -0.01 0.04 -0.01 0.03 0.08 0.00 6 1 -0.01 -0.03 0.02 0.02 0.03 0.01 0.05 0.12 -0.02 7 6 0.01 0.01 0.00 -0.01 0.01 -0.04 0.00 -0.01 -0.03 8 1 -0.02 0.03 -0.03 0.01 0.00 -0.05 0.09 -0.05 -0.05 9 1 0.04 0.03 0.01 -0.02 0.02 -0.03 -0.03 0.00 -0.02 10 6 0.01 0.02 -0.01 -0.01 -0.02 -0.02 -0.02 -0.07 -0.01 11 1 0.00 0.01 -0.01 0.02 -0.02 -0.02 0.05 -0.06 0.00 12 6 0.00 0.01 0.03 0.05 -0.03 -0.03 0.05 -0.07 -0.10 13 1 -0.10 0.05 0.05 0.16 -0.05 -0.04 0.23 -0.17 -0.17 14 1 0.04 0.02 -0.07 0.02 -0.08 0.04 -0.01 -0.10 0.03 15 1 0.06 -0.03 0.11 0.02 0.04 -0.09 -0.02 0.07 -0.26 16 8 -0.01 -0.01 0.00 0.03 0.02 0.00 0.07 0.07 0.09 17 8 -0.02 0.08 -0.01 0.02 -0.06 0.02 0.06 0.01 0.01 18 1 -0.11 -0.88 -0.26 0.05 0.01 0.05 -0.02 -0.57 -0.16 19 8 0.02 0.00 -0.03 -0.04 0.00 0.07 -0.08 -0.01 0.12 20 8 0.04 -0.01 0.01 -0.02 -0.01 -0.01 -0.13 0.01 -0.04 10 11 12 A A A Frequencies -- 308.1886 355.0121 373.8381 Red. masses -- 3.4645 2.8079 2.5769 Frc consts -- 0.1939 0.2085 0.2122 IR Inten -- 0.0928 2.8102 1.5871 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.12 0.03 0.27 0.01 0.31 0.11 -0.08 0.12 2 6 0.10 0.09 -0.07 0.18 0.06 0.05 0.09 -0.07 0.06 3 1 0.25 0.11 -0.02 0.30 0.16 0.02 0.19 -0.09 0.12 4 1 0.12 0.06 -0.24 0.24 0.18 -0.12 0.12 -0.06 -0.09 5 6 -0.07 0.13 -0.02 -0.02 -0.06 0.01 -0.03 -0.05 0.07 6 1 -0.07 0.21 -0.08 0.05 -0.03 0.02 -0.13 -0.10 0.05 7 6 -0.09 -0.03 0.06 0.04 0.04 -0.16 -0.01 0.15 0.00 8 1 -0.02 -0.10 0.23 -0.04 0.12 -0.33 -0.07 0.25 -0.30 9 1 -0.24 -0.15 -0.02 0.26 0.16 -0.08 0.22 0.35 0.13 10 6 -0.06 0.03 0.02 0.07 -0.01 -0.12 -0.11 0.06 -0.03 11 1 -0.15 0.04 0.03 0.19 -0.07 -0.16 -0.12 0.04 -0.04 12 6 0.15 -0.02 0.02 -0.07 0.00 0.01 0.14 0.01 -0.01 13 1 0.05 0.03 0.05 -0.06 0.08 0.06 0.28 0.03 0.00 14 1 0.25 -0.20 -0.19 -0.13 0.09 0.13 0.19 -0.29 -0.07 15 1 0.37 0.06 0.20 -0.20 -0.16 -0.04 0.31 0.20 0.05 16 8 -0.05 0.12 0.08 -0.11 -0.04 0.10 0.01 -0.07 -0.03 17 8 -0.10 -0.18 0.03 -0.12 -0.08 0.00 0.03 0.07 0.00 18 1 -0.08 -0.30 0.01 -0.17 -0.14 -0.03 0.02 0.14 0.01 19 8 0.01 -0.02 -0.15 0.01 0.03 0.07 -0.14 -0.02 -0.04 20 8 0.09 -0.06 0.03 0.01 0.04 0.01 -0.02 -0.08 0.00 13 14 15 A A A Frequencies -- 431.8190 495.6284 537.2117 Red. masses -- 2.5979 3.1002 5.0392 Frc consts -- 0.2854 0.4487 0.8568 IR Inten -- 2.0052 5.8041 12.9092 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.02 -0.06 -0.07 -0.10 -0.31 -0.05 0.04 -0.03 2 6 -0.01 0.00 0.00 0.02 -0.14 0.10 -0.02 0.02 -0.02 3 1 -0.05 -0.05 0.03 0.04 -0.47 0.39 -0.10 0.08 -0.10 4 1 -0.01 0.02 0.01 -0.02 -0.36 0.00 -0.05 0.02 0.13 5 6 -0.02 0.03 0.02 0.03 0.14 0.17 0.08 -0.02 -0.04 6 1 -0.05 0.02 0.01 0.08 0.08 0.25 0.13 0.01 -0.04 7 6 0.04 0.14 0.07 0.08 -0.01 -0.02 0.12 0.01 0.02 8 1 0.00 0.26 -0.33 0.16 -0.07 0.03 0.02 -0.01 0.24 9 1 0.12 0.50 0.31 0.17 -0.11 -0.08 0.06 -0.16 -0.09 10 6 0.05 -0.10 0.17 0.02 0.00 -0.10 0.17 0.14 0.00 11 1 0.00 -0.09 0.17 0.08 -0.01 -0.11 0.30 0.22 0.06 12 6 0.01 -0.05 -0.09 -0.01 -0.02 0.00 0.12 0.25 0.10 13 1 -0.03 -0.33 -0.27 0.00 0.09 0.07 0.17 0.42 0.20 14 1 0.02 0.11 -0.15 -0.03 -0.03 0.04 0.12 0.13 0.14 15 1 0.01 0.14 -0.21 -0.04 -0.12 0.03 0.15 0.16 0.18 16 8 -0.05 0.02 -0.04 -0.02 0.15 -0.17 -0.05 0.00 0.01 17 8 -0.09 -0.04 -0.01 -0.09 -0.08 -0.01 -0.08 -0.04 -0.01 18 1 -0.04 -0.01 0.02 0.08 -0.01 0.07 -0.07 -0.05 -0.01 19 8 0.15 -0.06 -0.03 -0.03 0.02 0.04 0.02 -0.21 0.00 20 8 -0.06 0.03 -0.02 0.00 0.00 0.00 -0.28 -0.10 -0.09 16 17 18 A A A Frequencies -- 647.6130 812.2474 863.0311 Red. masses -- 3.1702 2.8351 2.3603 Frc consts -- 0.7834 1.1020 1.0358 IR Inten -- 1.9857 1.4090 7.7222 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.15 -0.11 0.02 0.05 -0.20 0.05 0.00 -0.15 2 6 0.01 0.02 -0.06 -0.03 0.08 -0.10 -0.03 0.06 -0.04 3 1 -0.22 0.22 -0.30 0.03 -0.03 0.01 0.08 -0.11 0.13 4 1 -0.10 -0.10 0.39 -0.01 0.08 -0.25 0.01 0.05 -0.28 5 6 0.24 -0.06 -0.07 -0.03 0.07 0.06 -0.03 0.04 0.05 6 1 0.29 0.05 -0.13 -0.28 -0.07 0.02 -0.05 -0.07 0.13 7 6 0.19 -0.03 0.10 0.12 0.15 0.14 0.05 0.01 -0.01 8 1 0.20 0.03 -0.12 0.25 -0.01 0.54 0.10 -0.05 0.09 9 1 0.28 0.11 0.19 0.03 -0.24 -0.11 0.00 -0.06 -0.05 10 6 -0.08 0.01 0.02 0.00 0.04 -0.11 0.17 -0.05 0.07 11 1 -0.27 0.03 0.03 0.13 0.05 -0.10 -0.04 -0.24 -0.07 12 6 -0.02 -0.02 0.00 -0.04 -0.13 -0.06 0.09 0.00 0.05 13 1 0.00 -0.06 -0.03 0.07 0.05 0.05 -0.22 -0.30 -0.14 14 1 0.01 -0.09 -0.06 -0.04 -0.37 -0.02 0.04 0.64 0.03 15 1 0.05 0.08 0.01 0.02 -0.19 0.04 -0.17 -0.07 -0.18 16 8 -0.05 0.00 0.01 -0.01 -0.16 0.02 0.00 -0.06 0.01 17 8 -0.12 -0.05 -0.01 -0.05 0.02 0.00 0.00 0.01 0.00 18 1 -0.07 -0.07 0.00 -0.09 0.03 -0.02 -0.04 0.02 -0.01 19 8 -0.15 0.09 0.00 0.04 -0.01 0.04 -0.17 0.06 -0.07 20 8 0.06 0.00 0.02 -0.01 0.02 0.00 0.01 -0.04 0.01 19 20 21 A A A Frequencies -- 880.4479 902.3799 964.9906 Red. masses -- 1.8141 2.1907 1.8841 Frc consts -- 0.8285 1.0510 1.0337 IR Inten -- 1.3011 2.3471 7.9481 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.09 0.29 0.01 0.07 -0.33 0.15 -0.20 0.48 2 6 0.02 -0.09 0.12 0.00 0.08 -0.03 -0.10 -0.06 -0.04 3 1 -0.01 0.05 -0.01 0.06 -0.18 0.20 0.16 0.16 -0.11 4 1 0.02 -0.02 0.25 0.00 -0.07 -0.21 0.05 0.31 -0.35 5 6 0.06 0.01 -0.09 0.05 0.06 0.04 -0.11 -0.06 0.00 6 1 0.06 0.05 -0.13 0.16 -0.11 0.22 -0.05 0.03 -0.03 7 6 -0.01 0.16 -0.07 0.03 -0.04 -0.14 0.16 -0.02 0.03 8 1 0.01 0.00 0.47 0.18 -0.13 -0.06 0.20 -0.05 0.08 9 1 -0.39 -0.23 -0.33 -0.03 -0.12 -0.19 0.31 -0.16 -0.06 10 6 0.01 0.02 0.04 -0.15 -0.04 0.06 -0.04 -0.02 0.00 11 1 0.06 -0.20 -0.10 -0.10 -0.19 -0.03 -0.06 -0.14 -0.08 12 6 -0.02 -0.05 0.02 -0.04 0.10 0.07 -0.03 0.03 0.04 13 1 0.00 -0.29 -0.13 0.09 -0.16 -0.11 0.05 -0.15 -0.08 14 1 0.03 -0.01 -0.10 0.06 -0.05 -0.13 0.04 -0.04 -0.10 15 1 0.04 0.19 -0.07 0.17 0.57 0.01 0.08 0.30 -0.01 16 8 0.01 0.00 0.00 0.00 -0.11 0.02 -0.02 0.10 -0.03 17 8 -0.04 0.00 -0.01 -0.03 0.01 0.00 0.04 -0.01 0.00 18 1 0.00 -0.01 0.01 -0.07 0.01 -0.02 0.07 -0.01 0.01 19 8 -0.01 0.00 -0.01 0.07 -0.01 0.02 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1014.5620 1037.5394 1050.7959 Red. masses -- 3.5445 1.6389 2.2403 Frc consts -- 2.1496 1.0395 1.4575 IR Inten -- 5.9810 9.6068 5.1104 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.19 0.39 0.13 -0.09 -0.04 -0.08 0.11 -0.25 2 6 -0.08 -0.06 0.04 -0.07 0.04 0.02 0.03 0.05 -0.06 3 1 0.17 0.03 0.07 0.17 -0.18 0.29 -0.09 -0.01 -0.06 4 1 0.05 0.21 -0.25 0.02 0.07 -0.39 -0.03 -0.10 0.05 5 6 -0.01 0.07 -0.05 0.05 -0.05 -0.05 -0.04 -0.14 0.06 6 1 0.02 0.05 -0.02 0.37 -0.15 0.22 0.01 -0.15 0.12 7 6 0.01 -0.05 0.00 0.03 -0.01 -0.05 -0.05 -0.02 0.01 8 1 0.28 -0.12 -0.19 -0.14 0.05 0.02 -0.53 0.18 0.11 9 1 -0.21 0.14 0.12 -0.16 0.06 -0.01 0.34 -0.13 -0.06 10 6 -0.03 -0.05 0.02 0.07 0.07 0.11 0.06 0.08 -0.02 11 1 -0.10 0.17 0.16 0.07 0.29 0.25 0.13 -0.12 -0.14 12 6 0.03 0.04 -0.04 -0.07 -0.07 -0.05 -0.05 -0.05 0.05 13 1 -0.02 0.29 0.12 0.11 0.08 0.05 0.04 -0.33 -0.13 14 1 -0.04 0.05 0.13 -0.05 -0.40 -0.01 0.04 -0.12 -0.15 15 1 -0.05 -0.22 0.05 0.08 -0.07 0.11 0.05 0.25 -0.04 16 8 0.28 -0.05 0.03 -0.03 0.03 0.00 0.16 0.08 0.02 17 8 -0.25 0.05 -0.04 0.02 -0.01 0.00 -0.11 0.02 -0.02 18 1 0.07 0.05 0.08 -0.01 -0.02 -0.01 0.10 0.01 0.06 19 8 0.00 0.01 0.00 -0.05 0.01 -0.03 0.00 -0.01 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1136.3646 1158.2358 1182.3872 Red. masses -- 2.0348 2.1944 1.9516 Frc consts -- 1.5481 1.7344 1.6075 IR Inten -- 20.0078 9.7751 20.8542 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.07 0.10 -0.05 -0.01 0.23 0.08 -0.11 0.20 2 6 0.05 -0.05 -0.02 0.00 -0.07 -0.13 -0.06 -0.03 -0.05 3 1 -0.11 0.13 -0.22 0.00 0.34 -0.45 0.14 0.13 -0.10 4 1 0.00 0.00 0.32 0.04 0.22 0.04 0.02 0.21 -0.18 5 6 -0.08 0.12 0.05 0.05 0.02 0.20 0.13 0.05 0.07 6 1 -0.30 0.22 -0.16 0.32 0.09 0.30 0.32 0.12 0.14 7 6 0.01 -0.07 -0.06 -0.04 0.03 -0.10 -0.10 -0.01 0.09 8 1 0.17 -0.11 -0.16 -0.02 -0.02 0.04 -0.30 0.11 0.01 9 1 0.16 0.00 -0.01 0.01 -0.08 -0.17 -0.26 0.23 0.24 10 6 0.15 -0.01 0.09 -0.06 0.09 0.08 0.08 -0.07 -0.11 11 1 0.22 0.08 0.15 -0.02 0.26 0.19 0.10 -0.32 -0.27 12 6 -0.11 0.01 -0.01 0.05 -0.07 -0.01 -0.05 0.05 0.02 13 1 0.24 0.02 0.00 -0.14 -0.07 -0.01 0.15 0.02 -0.01 14 1 -0.02 -0.42 -0.10 -0.02 0.13 0.08 0.02 -0.11 -0.11 15 1 0.20 0.25 0.16 -0.11 -0.24 -0.07 0.11 0.26 0.06 16 8 0.01 -0.06 -0.01 -0.01 -0.02 -0.03 -0.02 -0.03 -0.02 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 -0.01 0.02 0.01 0.01 -0.02 0.00 -0.01 19 8 -0.06 0.01 -0.04 0.03 0.00 0.00 -0.02 -0.01 0.00 20 8 0.02 0.02 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 28 29 30 A A A Frequencies -- 1189.6653 1277.1866 1287.2403 Red. masses -- 2.3255 6.8452 1.3844 Frc consts -- 1.9391 6.5788 1.3516 IR Inten -- 16.5982 15.9349 1.5984 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.08 0.14 -0.06 0.05 -0.04 0.06 -0.05 0.05 2 6 -0.04 -0.01 0.05 0.03 -0.01 -0.02 -0.03 0.00 0.01 3 1 0.10 -0.08 0.17 -0.07 0.05 -0.11 0.09 -0.04 0.10 4 1 0.00 0.06 -0.08 0.01 -0.02 0.05 -0.02 0.03 -0.02 5 6 0.04 0.14 -0.08 -0.04 -0.04 0.03 0.04 0.06 -0.02 6 1 0.00 0.25 -0.20 -0.05 -0.18 0.15 0.04 0.24 -0.17 7 6 -0.01 -0.11 0.03 0.03 0.00 0.01 -0.02 -0.01 0.00 8 1 -0.11 0.02 -0.24 0.16 -0.04 -0.05 -0.41 0.14 0.13 9 1 0.26 0.08 0.14 -0.56 0.20 0.14 0.57 -0.21 -0.13 10 6 -0.01 0.19 -0.07 0.06 -0.05 -0.06 -0.04 -0.02 0.09 11 1 0.02 0.33 0.02 0.08 0.13 0.05 0.13 -0.36 -0.11 12 6 0.00 -0.10 0.10 -0.06 0.01 0.02 0.01 0.02 -0.07 13 1 -0.14 -0.52 -0.18 0.11 -0.07 -0.04 -0.01 0.20 0.06 14 1 0.08 0.11 -0.14 0.02 -0.15 -0.12 -0.07 -0.04 0.14 15 1 -0.11 0.12 -0.16 0.04 0.16 0.03 0.03 -0.16 0.06 16 8 -0.01 -0.07 0.00 0.00 0.02 0.00 0.00 -0.03 -0.01 17 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.04 0.00 0.02 0.16 0.42 0.00 0.02 0.06 -0.01 20 8 -0.03 -0.03 -0.01 -0.16 -0.39 0.00 -0.02 -0.05 0.00 31 32 33 A A A Frequencies -- 1335.0101 1372.0556 1380.6509 Red. masses -- 1.3217 1.3614 1.2191 Frc consts -- 1.3879 1.5100 1.3692 IR Inten -- 10.7320 17.4027 3.3732 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.07 -0.03 -0.07 0.07 0.14 -0.03 0.04 -0.18 2 6 -0.04 0.02 -0.01 0.05 0.00 -0.02 0.00 0.02 0.04 3 1 0.11 0.01 0.05 -0.11 -0.13 0.03 -0.05 0.02 0.01 4 1 -0.03 0.02 -0.03 -0.02 -0.10 0.19 0.02 0.00 -0.15 5 6 0.08 -0.05 0.01 -0.13 0.01 -0.07 -0.04 -0.05 0.04 6 1 -0.17 -0.13 -0.08 0.71 0.15 0.32 0.27 0.60 -0.30 7 6 -0.10 0.03 0.03 0.00 0.01 0.06 0.01 0.03 -0.01 8 1 0.42 -0.17 -0.16 0.20 -0.06 -0.02 -0.08 0.04 0.10 9 1 0.17 -0.08 -0.04 0.04 0.03 0.08 -0.02 -0.02 -0.03 10 6 -0.04 -0.01 0.01 -0.03 0.02 0.00 -0.01 -0.08 -0.04 11 1 0.78 0.05 0.07 0.34 -0.18 -0.11 0.11 0.31 0.22 12 6 0.01 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 13 1 -0.03 -0.05 -0.01 -0.04 -0.02 -0.02 0.04 0.04 0.05 14 1 0.01 0.02 0.01 0.01 -0.06 0.01 0.02 0.14 -0.05 15 1 -0.01 0.04 -0.03 -0.05 -0.05 -0.03 0.03 0.14 -0.03 16 8 -0.01 0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.03 0.00 17 8 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.02 18 1 0.07 -0.02 0.02 -0.09 0.01 -0.03 0.39 -0.06 0.11 19 8 -0.01 0.02 -0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1383.4960 1410.7885 1413.2530 Red. masses -- 1.3118 1.1888 1.3609 Frc consts -- 1.4794 1.3940 1.6015 IR Inten -- 12.6427 41.9946 4.4327 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.09 0.02 0.00 0.24 0.16 -0.06 0.39 2 6 -0.01 0.02 0.02 0.01 0.01 -0.05 -0.01 0.05 -0.08 3 1 -0.03 0.02 0.00 0.04 -0.15 0.10 0.04 -0.28 0.22 4 1 0.01 -0.02 -0.14 -0.05 -0.04 0.22 -0.12 -0.20 0.25 5 6 0.01 -0.06 0.03 0.00 0.05 -0.01 0.02 -0.01 -0.01 6 1 0.09 0.23 -0.16 -0.11 -0.24 0.16 0.11 -0.03 0.06 7 6 -0.08 0.01 0.00 0.04 -0.03 -0.01 -0.09 0.06 0.00 8 1 0.44 -0.19 -0.13 -0.12 0.04 0.04 0.15 -0.07 0.09 9 1 0.06 0.00 0.00 -0.08 0.08 0.06 0.37 -0.12 -0.11 10 6 0.06 0.09 0.03 -0.02 0.02 0.00 0.06 -0.07 -0.03 11 1 -0.40 -0.32 -0.25 0.08 -0.06 -0.04 -0.39 0.30 0.19 12 6 -0.01 0.03 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.02 13 1 0.02 -0.11 -0.10 -0.04 0.03 0.02 0.11 0.01 0.02 14 1 0.01 -0.25 -0.02 -0.02 0.04 0.04 0.02 0.08 -0.09 15 1 -0.08 -0.23 0.05 0.03 0.03 -0.01 0.04 0.08 0.02 16 8 -0.01 0.00 0.01 -0.04 -0.01 0.04 0.00 0.00 0.00 17 8 -0.01 0.00 -0.02 -0.01 0.01 -0.04 0.00 0.00 0.00 18 1 0.35 -0.06 0.10 0.79 -0.13 0.22 -0.08 0.01 -0.02 19 8 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.01 0.01 20 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1427.2546 1432.4762 1479.7503 Red. masses -- 1.3295 1.4370 1.0787 Frc consts -- 1.5957 1.7374 1.3917 IR Inten -- 30.4095 14.5791 2.0344 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.03 -0.25 -0.15 0.05 -0.19 0.09 -0.06 -0.07 2 6 0.01 -0.05 0.06 0.01 -0.05 0.05 0.00 0.00 0.02 3 1 -0.02 0.22 -0.18 0.00 0.16 -0.13 -0.01 0.10 -0.07 4 1 0.10 0.14 -0.17 0.10 0.19 -0.11 -0.02 -0.09 -0.03 5 6 -0.01 0.04 -0.07 0.00 0.06 -0.06 0.00 0.00 -0.01 6 1 0.14 -0.24 0.24 0.08 -0.25 0.23 -0.02 -0.04 0.01 7 6 -0.06 0.02 0.02 -0.03 0.03 0.03 -0.02 -0.02 -0.07 8 1 0.17 -0.07 -0.02 -0.10 0.07 0.01 0.08 -0.22 0.59 9 1 0.29 -0.07 -0.03 0.25 -0.16 -0.10 0.25 0.50 0.29 10 6 0.03 0.02 0.00 0.01 -0.09 -0.03 0.00 0.00 0.00 11 1 -0.15 0.00 -0.02 -0.05 0.24 0.19 0.02 -0.01 0.00 12 6 -0.03 -0.09 -0.02 0.02 0.11 0.04 0.02 0.00 0.01 13 1 0.18 0.24 0.18 -0.08 -0.28 -0.21 -0.16 0.12 0.08 14 1 -0.09 0.42 0.01 0.11 -0.40 -0.07 0.07 -0.15 -0.08 15 1 0.25 0.27 0.07 -0.24 -0.26 -0.02 -0.15 0.09 -0.21 16 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.14 -0.02 0.04 0.18 -0.03 0.05 -0.01 0.00 0.00 19 8 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1490.5870 1493.1108 1506.6723 Red. masses -- 1.0526 1.0472 1.0607 Frc consts -- 1.3780 1.3755 1.4186 IR Inten -- 10.6255 6.4371 5.0192 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.28 -0.24 0.29 -0.20 -0.15 -0.04 0.04 0.09 2 6 -0.03 0.01 0.01 -0.02 0.01 0.01 0.01 0.00 0.00 3 1 0.30 0.30 -0.10 0.15 0.21 -0.10 -0.16 -0.06 -0.02 4 1 -0.13 -0.27 0.23 -0.09 -0.23 0.11 0.02 -0.03 -0.12 5 6 -0.03 0.02 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 6 1 0.04 -0.01 0.06 0.05 0.01 0.04 -0.03 -0.02 -0.01 7 6 0.02 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.03 8 1 -0.04 0.06 -0.11 0.01 -0.02 0.06 -0.02 -0.06 0.22 9 1 -0.06 -0.09 -0.05 0.00 0.06 0.04 0.05 0.19 0.11 10 6 -0.01 0.01 0.02 0.01 -0.01 -0.03 -0.04 0.00 0.00 11 1 0.00 -0.04 -0.01 -0.02 0.09 0.02 0.11 0.01 0.01 12 6 -0.01 0.00 0.02 0.01 0.02 -0.03 -0.04 0.03 0.00 13 1 0.28 0.10 0.07 -0.23 -0.28 -0.20 0.54 -0.26 -0.19 14 1 0.15 0.07 -0.36 -0.23 -0.02 0.50 0.00 0.31 -0.12 15 1 -0.19 -0.15 -0.09 0.33 0.06 0.30 0.10 -0.41 0.38 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 0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1518.2592 3026.5817 3060.5077 Red. masses -- 1.0517 1.0839 1.0379 Frc consts -- 1.4283 5.8497 5.7280 IR Inten -- 8.4155 30.7497 13.1347 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.10 -0.25 -0.02 -0.02 0.00 0.35 0.54 -0.01 2 6 -0.02 -0.03 -0.03 0.00 0.01 0.00 -0.01 -0.02 0.04 3 1 0.56 -0.05 0.25 0.02 -0.05 -0.05 0.18 -0.37 -0.44 4 1 0.04 0.50 0.44 0.03 0.00 0.00 -0.41 0.10 -0.06 5 6 -0.02 -0.03 0.00 0.04 -0.04 -0.06 0.00 0.00 0.00 6 1 0.03 0.06 -0.05 -0.41 0.56 0.70 0.02 -0.03 -0.03 7 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.05 -0.05 0.11 -0.04 -0.10 -0.02 -0.04 -0.10 -0.02 9 1 0.00 0.10 0.06 0.00 0.07 -0.10 0.00 0.08 -0.12 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 0.06 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.02 0.05 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.04 -0.05 0.07 0.00 0.00 0.00 0.01 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.5274 3066.5488 3098.8426 Red. masses -- 1.0370 1.0606 1.0864 Frc consts -- 5.7381 5.8764 6.1466 IR Inten -- 12.8287 8.7988 4.8960 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.03 0.00 0.06 0.09 0.00 -0.05 -0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 3 1 -0.01 0.02 0.03 0.04 -0.08 -0.10 0.01 -0.03 -0.04 4 1 0.02 -0.01 0.00 -0.07 0.02 -0.01 0.04 -0.01 0.01 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 0.01 -0.01 -0.02 -0.07 0.08 0.10 0.00 0.00 0.00 7 6 0.00 0.00 0.01 -0.02 -0.01 -0.06 -0.01 -0.03 0.00 8 1 -0.04 -0.08 -0.02 0.23 0.50 0.11 0.13 0.27 0.07 9 1 0.00 0.07 -0.10 -0.01 -0.43 0.64 0.00 0.06 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.06 11 1 0.00 0.01 -0.01 0.00 0.05 -0.07 -0.03 -0.49 0.77 12 6 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.02 13 1 0.00 -0.34 0.55 0.00 -0.06 0.09 0.00 0.06 -0.11 14 1 -0.41 -0.03 -0.19 -0.07 0.00 -0.03 -0.07 0.00 -0.02 15 1 0.39 -0.21 -0.38 0.06 -0.04 -0.06 0.09 -0.05 -0.08 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 -- 3119.9265 3134.6417 3142.8358 Red. masses -- 1.1020 1.1021 1.1026 Frc consts -- 6.3202 6.3801 6.4167 IR Inten -- 11.2386 17.6550 22.0334 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.01 0.00 0.38 0.57 -0.02 0.03 0.05 0.00 2 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.00 -0.01 0.00 3 1 0.01 -0.02 -0.02 -0.22 0.42 0.52 -0.02 0.03 0.04 4 1 -0.02 0.01 0.00 0.05 -0.03 0.00 0.04 -0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.01 0.01 -0.03 0.04 0.05 0.00 0.00 0.00 7 6 -0.03 -0.08 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.31 0.65 0.17 0.03 0.06 0.02 -0.02 -0.04 -0.01 9 1 0.00 0.31 -0.48 0.00 0.01 -0.02 0.00 -0.03 0.05 10 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 11 1 0.01 0.16 -0.25 0.00 -0.04 0.06 -0.01 -0.12 0.19 12 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.01 -0.09 13 1 0.00 -0.05 0.09 0.00 0.04 -0.06 0.01 -0.37 0.58 14 1 0.04 0.00 0.02 -0.02 0.00 -0.01 0.12 0.01 0.03 15 1 -0.06 0.04 0.06 0.04 -0.02 -0.04 -0.45 0.26 0.41 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 -- 3156.2007 3159.8610 3832.3176 Red. masses -- 1.1011 1.1013 1.0685 Frc consts -- 6.4627 6.4788 9.2459 IR Inten -- 14.5255 4.9031 41.9716 Atom AN X Y Z X Y Z X Y Z 1 1 0.14 0.24 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.09 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.09 -0.20 -0.25 -0.01 0.01 0.02 0.00 0.00 0.00 4 1 0.86 -0.21 0.15 -0.04 0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 -0.03 0.00 -0.03 0.04 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 -0.09 0.02 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 -0.12 0.19 0.00 0.00 0.00 14 1 0.04 0.00 0.02 0.80 0.07 0.36 0.00 0.00 0.00 15 1 0.02 -0.01 -0.02 0.27 -0.15 -0.27 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.06 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.21 -0.91 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 -- 570.626032174.148572417.36300 X 0.99975 -0.02211 -0.00375 Y 0.02210 0.99975 -0.00384 Z 0.00383 0.00375 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15179 0.03984 0.03583 Rotational constants (GHZ): 3.16274 0.83009 0.74657 Zero-point vibrational energy 436153.2 (Joules/Mol) 104.24311 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.79 128.80 149.35 172.71 289.60 (Kelvin) 315.08 333.25 354.48 363.56 443.41 510.78 537.87 621.29 713.10 772.93 931.77 1168.64 1241.71 1266.77 1298.32 1388.40 1459.73 1492.79 1511.86 1634.97 1666.44 1701.19 1711.66 1837.58 1852.05 1920.78 1974.08 1986.45 1990.54 2029.81 2033.35 2053.50 2061.01 2129.03 2144.62 2148.25 2167.76 2184.43 4354.57 4403.38 4409.17 4412.07 4458.54 4488.87 4510.04 4521.83 4541.06 4546.33 5513.84 Zero-point correction= 0.166122 (Hartree/Particle) Thermal correction to Energy= 0.177079 Thermal correction to Enthalpy= 0.178023 Thermal correction to Gibbs Free Energy= 0.128748 Sum of electronic and zero-point Energies= -497.698489 Sum of electronic and thermal Energies= -497.687532 Sum of electronic and thermal Enthalpies= -497.686587 Sum of electronic and thermal Free Energies= -497.735863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.119 38.379 103.708 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.485 Vibrational 109.341 32.417 32.232 Vibration 1 0.595 1.980 5.151 Vibration 2 0.602 1.957 3.670 Vibration 3 0.605 1.946 3.382 Vibration 4 0.609 1.933 3.100 Vibration 5 0.638 1.838 2.121 Vibration 6 0.647 1.812 1.967 Vibration 7 0.653 1.793 1.866 Vibration 8 0.661 1.769 1.756 Vibration 9 0.664 1.758 1.712 Vibration 10 0.698 1.658 1.372 Vibration 11 0.731 1.565 1.144 Vibration 12 0.745 1.526 1.064 Vibration 13 0.793 1.401 0.853 Vibration 14 0.851 1.260 0.669 Vibration 15 0.892 1.168 0.571 Q Log10(Q) Ln(Q) Total Bot 0.602530D-59 -59.220021 -136.359138 Total V=0 0.155101D+18 17.190616 39.582856 Vib (Bot) 0.787658D-73 -73.103662 -168.327403 Vib (Bot) 1 0.489646D+01 0.689882 1.588512 Vib (Bot) 2 0.229684D+01 0.361131 0.831534 Vib (Bot) 3 0.197561D+01 0.295702 0.680878 Vib (Bot) 4 0.170242D+01 0.231068 0.532053 Vib (Bot) 5 0.990125D+00 -0.004310 -0.009924 Vib (Bot) 6 0.903634D+00 -0.044007 -0.101331 Vib (Bot) 7 0.849753D+00 -0.070707 -0.162810 Vib (Bot) 8 0.793515D+00 -0.100445 -0.231283 Vib (Bot) 9 0.771392D+00 -0.112725 -0.259559 Vib (Bot) 10 0.614206D+00 -0.211686 -0.487425 Vib (Bot) 11 0.518001D+00 -0.285670 -0.657779 Vib (Bot) 12 0.485720D+00 -0.313614 -0.722124 Vib (Bot) 13 0.402926D+00 -0.394774 -0.909002 Vib (Bot) 14 0.332890D+00 -0.477699 -1.099943 Vib (Bot) 15 0.295698D+00 -0.529152 -1.218417 Vib (V=0) 0.202757D+04 3.306975 7.614591 Vib (V=0) 1 0.542192D+01 0.734153 1.690450 Vib (V=0) 2 0.285063D+01 0.454941 1.047541 Vib (V=0) 3 0.253790D+01 0.404475 0.931337 Vib (V=0) 4 0.227433D+01 0.356854 0.821686 Vib (V=0) 5 0.160921D+01 0.206613 0.475744 Vib (V=0) 6 0.153274D+01 0.185469 0.427058 Vib (V=0) 7 0.148594D+01 0.172002 0.396048 Vib (V=0) 8 0.143790D+01 0.157730 0.363187 Vib (V=0) 9 0.141926D+01 0.152063 0.350138 Vib (V=0) 10 0.129199D+01 0.111259 0.256184 Vib (V=0) 11 0.121995D+01 0.086341 0.198808 Vib (V=0) 12 0.119708D+01 0.078124 0.179887 Vib (V=0) 13 0.114214D+01 0.057721 0.132908 Vib (V=0) 14 0.110068D+01 0.041661 0.095928 Vib (V=0) 15 0.108089D+01 0.033783 0.077788 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.619923D+06 5.792338 13.337351 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000042 -0.000007500 0.000000015 2 6 0.000000468 0.000023977 -0.000005241 3 1 0.000000285 -0.000006580 0.000002623 4 1 0.000011743 -0.000003175 0.000004481 5 6 0.000014054 0.000021814 -0.000013941 6 1 0.000004299 -0.000000762 0.000006344 7 6 0.000008725 -0.000000580 -0.000001737 8 1 -0.000001021 -0.000003345 0.000001996 9 1 -0.000003671 0.000002372 -0.000001937 10 6 -0.000006440 0.000014536 -0.000009511 11 1 0.000003554 -0.000002867 0.000009431 12 6 -0.000004105 -0.000003381 -0.000006682 13 1 0.000001219 0.000002788 -0.000000623 14 1 -0.000000791 -0.000004079 0.000003258 15 1 -0.000003069 0.000003136 0.000001356 16 8 0.000007791 -0.000012733 -0.000001682 17 8 -0.000007304 -0.000015472 0.000016066 18 1 -0.000014189 -0.000000956 -0.000007426 19 8 -0.000025647 -0.000071624 0.000002428 20 8 0.000014056 0.000064431 0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071624 RMS 0.000015102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065205 RMS 0.000011423 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 --- 0.00204 0.00208 0.00272 0.00414 0.00593 Eigenvalues --- 0.00625 0.00970 0.03374 0.03760 0.03826 Eigenvalues --- 0.04139 0.04344 0.04461 0.04505 0.04566 Eigenvalues --- 0.05366 0.05745 0.06948 0.07057 0.07739 Eigenvalues --- 0.10932 0.12383 0.12599 0.13272 0.13597 Eigenvalues --- 0.14427 0.14858 0.18160 0.18365 0.18885 Eigenvalues --- 0.19244 0.20742 0.23158 0.24388 0.27078 Eigenvalues --- 0.28704 0.30053 0.30607 0.32222 0.33566 Eigenvalues --- 0.33676 0.34098 0.34133 0.34247 0.34427 Eigenvalues --- 0.34659 0.34776 0.34952 0.35168 0.35355 Eigenvalues --- 0.36253 0.43336 0.52656 0.53904 Angle between quadratic step and forces= 79.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040815 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00001 0.00000 0.00002 0.00002 2.06054 R2 2.05940 0.00000 0.00000 -0.00001 -0.00001 2.05939 R3 2.05437 0.00001 0.00000 0.00004 0.00004 2.05441 R4 2.86982 0.00000 0.00000 0.00000 0.00000 2.86982 R5 2.06929 0.00000 0.00000 0.00000 0.00000 2.06930 R6 2.88440 0.00002 0.00000 0.00002 0.00002 2.88442 R7 2.69764 -0.00003 0.00000 -0.00008 -0.00008 2.69756 R8 2.06106 0.00000 0.00000 0.00001 0.00001 2.06107 R9 2.06306 0.00000 0.00000 0.00001 0.00001 2.06307 R10 2.87632 0.00002 0.00000 0.00004 0.00004 2.87635 R11 2.05903 0.00001 0.00000 0.00003 0.00003 2.05906 R12 2.85444 0.00000 0.00000 -0.00001 -0.00001 2.85443 R13 2.76695 0.00001 0.00000 0.00003 0.00003 2.76698 R14 2.05952 0.00000 0.00000 0.00000 0.00000 2.05952 R15 2.05527 0.00000 0.00000 0.00001 0.00001 2.05528 R16 2.05761 0.00000 0.00000 0.00001 0.00001 2.05762 R17 2.69070 -0.00002 0.00000 -0.00004 -0.00004 2.69066 R18 1.81858 0.00000 0.00000 0.00001 0.00001 1.81859 R19 2.45489 -0.00007 0.00000 -0.00014 -0.00014 2.45475 A1 1.89657 0.00000 0.00000 -0.00002 -0.00002 1.89655 A2 1.89505 0.00000 0.00000 -0.00005 -0.00005 1.89500 A3 1.92039 0.00000 0.00000 0.00000 0.00000 1.92038 A4 1.88746 0.00000 0.00000 -0.00001 -0.00001 1.88745 A5 1.93714 0.00001 0.00000 0.00011 0.00011 1.93726 A6 1.92625 0.00000 0.00000 -0.00003 -0.00003 1.92622 A7 1.90693 0.00000 0.00000 -0.00010 -0.00010 1.90684 A8 1.99834 0.00001 0.00000 0.00003 0.00003 1.99837 A9 1.95142 -0.00002 0.00000 -0.00005 -0.00005 1.95137 A10 1.87340 0.00000 0.00000 -0.00001 -0.00001 1.87339 A11 1.87874 0.00000 0.00000 -0.00001 -0.00001 1.87873 A12 1.84970 0.00001 0.00000 0.00014 0.00014 1.84984 A13 1.86821 -0.00001 0.00000 -0.00004 -0.00004 1.86817 A14 1.90146 0.00000 0.00000 0.00003 0.00003 1.90150 A15 2.03313 0.00002 0.00000 0.00007 0.00007 2.03320 A16 1.87673 0.00000 0.00000 0.00001 0.00001 1.87674 A17 1.87249 -0.00001 0.00000 -0.00003 -0.00003 1.87246 A18 1.90565 -0.00001 0.00000 -0.00004 -0.00004 1.90561 A19 1.93178 0.00000 0.00000 0.00000 0.00000 1.93178 A20 2.01987 0.00000 0.00000 0.00000 0.00000 2.01987 A21 1.88106 0.00001 0.00000 0.00004 0.00004 1.88110 A22 1.94189 0.00000 0.00000 -0.00005 -0.00005 1.94185 A23 1.83604 0.00000 0.00000 0.00001 0.00001 1.83605 A24 1.84043 -0.00001 0.00000 0.00000 0.00000 1.84043 A25 1.93132 0.00000 0.00000 0.00008 0.00008 1.93140 A26 1.91333 -0.00001 0.00000 -0.00006 -0.00006 1.91327 A27 1.92893 0.00000 0.00000 0.00000 0.00000 1.92893 A28 1.88281 0.00000 0.00000 0.00002 0.00002 1.88283 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 1.90512 0.00000 0.00000 -0.00004 -0.00004 1.90508 A31 1.88908 -0.00005 0.00000 -0.00009 -0.00009 1.88900 A32 1.76611 -0.00003 0.00000 -0.00008 -0.00008 1.76603 A33 1.95880 0.00003 0.00000 0.00011 0.00011 1.95891 D1 -1.16039 0.00000 0.00000 0.00064 0.00064 -1.15976 D2 0.94106 0.00000 0.00000 0.00058 0.00058 0.94164 D3 3.04492 0.00001 0.00000 0.00074 0.00074 3.04567 D4 3.02292 0.00000 0.00000 0.00059 0.00059 3.02352 D5 -1.15881 0.00000 0.00000 0.00054 0.00054 -1.15827 D6 0.94506 0.00001 0.00000 0.00070 0.00070 0.94576 D7 0.93061 0.00000 0.00000 0.00055 0.00055 0.93117 D8 3.03207 0.00000 0.00000 0.00049 0.00049 3.03256 D9 -1.14725 0.00001 0.00000 0.00066 0.00066 -1.14659 D10 -1.24030 0.00000 0.00000 0.00035 0.00035 -1.23994 D11 3.01841 0.00000 0.00000 0.00035 0.00035 3.01876 D12 0.85409 0.00000 0.00000 0.00033 0.00033 0.85442 D13 0.87966 0.00000 0.00000 0.00025 0.00025 0.87991 D14 -1.14482 0.00000 0.00000 0.00024 0.00024 -1.14457 D15 2.97405 0.00000 0.00000 0.00022 0.00022 2.97427 D16 2.88356 0.00000 0.00000 0.00030 0.00030 2.88385 D17 0.85908 0.00000 0.00000 0.00029 0.00029 0.85937 D18 -1.30524 0.00000 0.00000 0.00027 0.00027 -1.30497 D19 1.10304 -0.00001 0.00000 0.00008 0.00008 1.10312 D20 -0.99144 0.00000 0.00000 0.00023 0.00023 -0.99120 D21 -2.99168 0.00000 0.00000 0.00018 0.00018 -2.99150 D22 -0.99582 0.00000 0.00000 0.00007 0.00007 -0.99575 D23 1.23384 0.00000 0.00000 0.00001 0.00001 1.23384 D24 -2.99488 0.00000 0.00000 0.00003 0.00003 -2.99485 D25 1.09627 0.00000 0.00000 0.00004 0.00004 1.09631 D26 -2.95726 0.00000 0.00000 -0.00003 -0.00003 -2.95728 D27 -0.90279 0.00000 0.00000 0.00000 0.00000 -0.90279 D28 3.12520 0.00000 0.00000 0.00001 0.00001 3.12520 D29 -0.92833 0.00000 0.00000 -0.00006 -0.00006 -0.92839 D30 1.12613 0.00000 0.00000 -0.00003 -0.00003 1.12610 D31 0.95588 0.00000 0.00000 -0.00058 -0.00058 0.95530 D32 -1.11869 0.00000 0.00000 -0.00062 -0.00062 -1.11931 D33 3.06382 0.00000 0.00000 -0.00053 -0.00053 3.06329 D34 -3.10268 0.00000 0.00000 -0.00062 -0.00062 -3.10330 D35 1.10593 0.00000 0.00000 -0.00066 -0.00066 1.10527 D36 -0.99474 0.00000 0.00000 -0.00057 -0.00057 -0.99531 D37 -1.12105 0.00000 0.00000 -0.00063 -0.00063 -1.12168 D38 3.08756 -0.00001 0.00000 -0.00066 -0.00066 3.08690 D39 0.98689 0.00000 0.00000 -0.00058 -0.00058 0.98631 D40 1.23351 0.00000 0.00000 -0.00001 -0.00001 1.23350 D41 -0.82821 0.00000 0.00000 -0.00003 -0.00003 -0.82825 D42 -2.88257 0.00000 0.00000 0.00001 0.00001 -2.88256 D43 1.90007 -0.00001 0.00000 -0.00087 -0.00087 1.89919 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-3.013853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5186 -DE/DX = 0.0 ! ! R5 R(5,6) 1.095 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5264 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4275 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0896 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5105 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4642 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0876 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4239 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9624 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2991 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.6656 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.5786 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0301 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.1434 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9902 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3659 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2591 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.4964 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.8083 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.3379 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.6437 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.98 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.0407 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.9458 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.49 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.529 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.2859 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.1858 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.683 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.7298 -DE/DX = 0.0 ! ! A21 A(7,10,19) 107.7768 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2622 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.1973 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.4488 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.6563 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.6258 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.5195 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.8772 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.9511 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.1551 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2366 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.1907 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2311 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.4856 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.9187 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 174.4613 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 173.2008 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.3949 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 54.1477 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.3202 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.7246 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -65.7329 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -71.0637 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 172.9423 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 48.9358 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 50.4008 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -65.5932 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 170.4003 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 165.2157 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 49.2217 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -74.7849 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 63.1996 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -56.8051 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -171.4106 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -57.0562 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 70.6936 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -171.5942 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 62.8118 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -169.4384 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -51.7262 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 179.0605 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -53.1897 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 64.5225 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 54.7678 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -64.0965 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 175.5439 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -177.7705 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 63.3652 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -56.9944 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -64.2314 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 176.9043 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 56.5446 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 70.6749 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.4531 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -165.1591 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 03:24:49 2017.