Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224586/Gau-130190.inp" -scrdir="/scratch/7224586/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 130220. 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-r034.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -2.44869 -1.92759 -1.23358 6 -2.61226 -0.96087 -0.74325 1 -2.77051 -0.20771 -1.5217 1 -3.51914 -1.03628 -0.13317 6 -1.41155 -0.60139 0.12924 1 -1.2995 -1.35318 0.92195 6 -0.10732 -0.49084 -0.67204 1 -0.25384 0.20494 -1.50537 1 0.11155 -1.47537 -1.10671 6 1.09393 -0.02683 0.1518 1 0.9564 1.00003 0.49857 6 1.50164 -0.93978 1.29899 1 1.61796 -1.97617 0.9594 1 0.74546 -0.90975 2.09051 1 2.45007 -0.59975 1.7253 8 -1.65169 0.56957 0.93298 8 -1.74812 1.72477 0.03999 1 -2.63119 2.05316 0.28518 8 2.19897 0.02908 -0.83392 8 3.23269 0.71982 -0.38514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0956 estimate D2E/DX2 ! ! R4 R(2,5) 1.5271 estimate D2E/DX2 ! ! R5 R(5,6) 1.0982 estimate D2E/DX2 ! ! R6 R(5,7) 1.5347 estimate D2E/DX2 ! ! R7 R(5,16) 1.4404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0955 estimate D2E/DX2 ! ! R9 R(7,9) 1.0982 estimate D2E/DX2 ! ! R10 R(7,10) 1.5287 estimate D2E/DX2 ! ! R11 R(10,11) 1.0925 estimate D2E/DX2 ! ! R12 R(10,12) 1.5218 estimate D2E/DX2 ! ! R13 R(10,19) 1.4818 estimate D2E/DX2 ! ! R14 R(12,13) 1.0968 estimate D2E/DX2 ! ! R15 R(12,14) 1.0951 estimate D2E/DX2 ! ! R16 R(12,15) 1.094 estimate D2E/DX2 ! ! R17 R(16,17) 1.4633 estimate D2E/DX2 ! ! R18 R(17,18) 0.9735 estimate D2E/DX2 ! ! R19 R(19,20) 1.3218 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.0731 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1729 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2313 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8856 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.977 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.4194 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.3576 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.7584 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.2758 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.844 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.8302 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.9907 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.224 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.1457 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.0971 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.1548 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.8001 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.1955 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.9416 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.7654 estimate D2E/DX2 ! ! A21 A(7,10,19) 103.8244 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.9975 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.6369 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9237 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.2166 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.0856 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.8501 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.8408 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.8083 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.9659 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.1941 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.9255 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.1521 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.3622 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 60.1556 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -172.2067 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.9416 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -59.5406 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 68.0972 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.1022 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.6201 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -52.7422 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 53.5237 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -62.772 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 175.5185 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 175.7684 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.4727 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -62.2368 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -74.264 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 169.4404 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 47.7309 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -67.7419 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 176.5039 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 60.3026 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -65.694 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 61.9492 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -178.7347 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 56.5336 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -175.8233 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -56.5071 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 173.1773 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -59.1796 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 60.1366 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 51.061 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -69.6566 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 171.581 estimate D2E/DX2 ! ! D34 D(11,10,12,13) 178.6764 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 57.9588 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -60.8036 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -65.4241 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 173.8583 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 55.0959 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 164.3525 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 47.5382 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -71.7577 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 123.1819 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.448691 -1.927586 -1.233578 2 6 0 -2.612259 -0.960870 -0.743248 3 1 0 -2.770513 -0.207709 -1.521704 4 1 0 -3.519143 -1.036275 -0.133174 5 6 0 -1.411546 -0.601390 0.129235 6 1 0 -1.299495 -1.353176 0.921951 7 6 0 -0.107319 -0.490843 -0.672035 8 1 0 -0.253838 0.204940 -1.505373 9 1 0 0.111550 -1.475373 -1.106711 10 6 0 1.093930 -0.026833 0.151800 11 1 0 0.956399 1.000034 0.498570 12 6 0 1.501641 -0.939784 1.298989 13 1 0 1.617958 -1.976166 0.959401 14 1 0 0.745459 -0.909749 2.090511 15 1 0 2.450072 -0.599753 1.725299 16 8 0 -1.651692 0.569569 0.932976 17 8 0 -1.748115 1.724773 0.039987 18 1 0 -2.631190 2.053163 0.285181 19 8 0 2.198966 0.029084 -0.833921 20 8 0 3.232685 0.719820 -0.385144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096229 0.000000 3 H 1.773292 1.094664 0.000000 4 H 1.775160 1.095589 1.781848 0.000000 5 C 2.166039 1.527142 2.174253 2.167936 0.000000 6 H 2.509363 2.156419 3.073669 2.478014 1.098242 7 C 2.803852 2.549651 2.809752 3.496914 1.534686 8 H 3.072282 2.738996 2.550333 3.753100 2.159259 9 H 2.602965 2.795703 3.175764 3.784510 2.147378 10 C 4.252329 3.925477 4.215122 4.730817 2.570610 11 H 4.813100 4.257062 4.407950 4.957432 2.882383 12 C 4.795286 4.592967 5.171416 5.221942 3.157450 13 H 4.620514 4.671678 5.342471 5.335440 3.428860 14 H 4.721033 4.393982 5.089501 4.811197 2.931614 15 H 5.875030 5.643698 6.160457 6.267057 4.178459 16 O 3.400727 2.464682 2.807379 2.683800 1.440422 17 O 3.930967 2.927948 2.686757 3.284800 2.352080 18 H 4.264540 3.184717 2.897548 3.241621 2.925492 19 O 5.058557 4.912852 5.022433 5.858567 3.789586 20 O 6.325080 6.092317 6.179843 6.981013 4.855828 6 7 8 9 10 6 H 0.000000 7 C 2.169261 0.000000 8 H 3.068065 1.095461 0.000000 9 H 2.474156 1.098247 1.765189 0.000000 10 C 2.842675 1.528728 2.148586 2.155734 0.000000 11 H 3.287234 2.173598 2.472374 3.068931 1.092529 12 C 2.856469 2.583648 3.500935 2.829594 1.521759 13 H 2.983463 2.800776 3.786285 2.605547 2.174103 14 H 2.396664 2.921365 3.895062 3.308172 2.158604 15 H 3.907975 3.507039 4.289044 3.775669 2.154822 16 O 1.954767 2.466905 2.834166 3.383952 2.916226 17 O 3.233093 2.847480 2.632659 3.874817 3.340336 18 H 3.712416 3.709199 3.503400 4.680871 4.268570 19 O 4.151260 2.369701 2.549122 2.587491 1.481849 20 O 5.152326 3.564216 3.698088 3.883428 2.328105 11 12 13 14 15 11 H 0.000000 12 C 2.168145 0.000000 13 H 3.083471 1.096785 0.000000 14 H 2.495204 1.095089 1.782669 0.000000 15 H 2.509032 1.094021 1.781439 1.770645 0.000000 16 O 2.678833 3.515056 4.143920 3.045423 4.338151 17 O 2.837242 4.387011 5.086523 4.166925 5.086106 18 H 3.745051 5.202483 5.894516 4.841469 5.910256 19 O 2.064521 2.444232 2.752199 3.397998 2.647281 20 O 2.457834 2.930376 3.418111 3.869193 2.609162 16 17 18 19 20 16 O 0.000000 17 O 1.463292 0.000000 18 H 1.892117 0.973541 0.000000 19 O 4.271020 4.383894 5.355342 0.000000 20 O 5.061339 5.098925 6.050799 1.321776 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.448691 -1.927586 -1.233578 2 6 0 -2.612259 -0.960870 -0.743248 3 1 0 -2.770513 -0.207709 -1.521704 4 1 0 -3.519143 -1.036275 -0.133174 5 6 0 -1.411546 -0.601390 0.129235 6 1 0 -1.299495 -1.353176 0.921951 7 6 0 -0.107319 -0.490843 -0.672035 8 1 0 -0.253838 0.204940 -1.505373 9 1 0 0.111550 -1.475373 -1.106711 10 6 0 1.093930 -0.026833 0.151800 11 1 0 0.956399 1.000034 0.498570 12 6 0 1.501641 -0.939784 1.298989 13 1 0 1.617958 -1.976166 0.959401 14 1 0 0.745459 -0.909749 2.090511 15 1 0 2.450072 -0.599753 1.725299 16 8 0 -1.651692 0.569569 0.932976 17 8 0 -1.748115 1.724773 0.039987 18 1 0 -2.631190 2.053163 0.285181 19 8 0 2.198966 0.029084 -0.833921 20 8 0 3.232685 0.719820 -0.385144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7204434 0.8335399 0.7912975 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 491.8928069775 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 491.8806524568 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.23D-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) = -497.863809472 A.U. after 20 cycles NFock= 20 Conv=0.26D-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 -- -19.36402 -19.32435 -19.32067 -19.31755 -10.36260 Alpha occ. eigenvalues -- -10.35589 -10.30210 -10.29213 -10.28914 -1.28436 Alpha occ. eigenvalues -- -1.22839 -1.03145 -0.98415 -0.88808 -0.85111 Alpha occ. eigenvalues -- -0.80238 -0.71925 -0.68618 -0.62882 -0.60602 Alpha occ. eigenvalues -- -0.59357 -0.57935 -0.57864 -0.54508 -0.53068 Alpha occ. eigenvalues -- -0.52221 -0.49522 -0.48609 -0.47951 -0.47777 Alpha occ. eigenvalues -- -0.45394 -0.43611 -0.43016 -0.40926 -0.36495 Alpha occ. eigenvalues -- -0.36160 -0.36076 Alpha virt. eigenvalues -- 0.02404 0.03320 0.03709 0.04161 0.05251 Alpha virt. eigenvalues -- 0.05627 0.05848 0.06298 0.06499 0.07613 Alpha virt. eigenvalues -- 0.08115 0.08314 0.10589 0.10969 0.11054 Alpha virt. eigenvalues -- 0.11639 0.11726 0.12335 0.12536 0.12901 Alpha virt. eigenvalues -- 0.13834 0.14126 0.14456 0.14482 0.15260 Alpha virt. eigenvalues -- 0.15283 0.15857 0.16266 0.16943 0.17169 Alpha virt. eigenvalues -- 0.17327 0.18809 0.19352 0.19915 0.20284 Alpha virt. eigenvalues -- 0.21175 0.21509 0.21866 0.22352 0.22941 Alpha virt. eigenvalues -- 0.23471 0.24079 0.24388 0.25007 0.25137 Alpha virt. eigenvalues -- 0.25682 0.26056 0.26426 0.27717 0.27993 Alpha virt. eigenvalues -- 0.28432 0.28972 0.29573 0.29959 0.30476 Alpha virt. eigenvalues -- 0.31017 0.31517 0.31982 0.32431 0.32940 Alpha virt. eigenvalues -- 0.33070 0.33674 0.34193 0.34253 0.35288 Alpha virt. eigenvalues -- 0.35770 0.36075 0.37079 0.37346 0.37756 Alpha virt. eigenvalues -- 0.38125 0.38218 0.38971 0.39551 0.39926 Alpha virt. eigenvalues -- 0.40465 0.40750 0.41366 0.41738 0.42204 Alpha virt. eigenvalues -- 0.42768 0.43353 0.43481 0.43773 0.44596 Alpha virt. eigenvalues -- 0.45092 0.45317 0.45593 0.46443 0.46841 Alpha virt. eigenvalues -- 0.47316 0.48018 0.48656 0.49161 0.49338 Alpha virt. eigenvalues -- 0.50135 0.50876 0.51158 0.52155 0.52551 Alpha virt. eigenvalues -- 0.53163 0.53357 0.54319 0.55001 0.55380 Alpha virt. eigenvalues -- 0.56607 0.56687 0.57351 0.58224 0.58542 Alpha virt. eigenvalues -- 0.59067 0.59502 0.60096 0.60424 0.61648 Alpha virt. eigenvalues -- 0.62501 0.63089 0.63452 0.64834 0.65317 Alpha virt. eigenvalues -- 0.65680 0.66183 0.66763 0.67667 0.68642 Alpha virt. eigenvalues -- 0.70478 0.70912 0.70953 0.72768 0.73238 Alpha virt. eigenvalues -- 0.74056 0.74297 0.75176 0.75599 0.76028 Alpha virt. eigenvalues -- 0.76893 0.77106 0.78471 0.78920 0.79636 Alpha virt. eigenvalues -- 0.79932 0.80386 0.80904 0.81783 0.82636 Alpha virt. eigenvalues -- 0.83551 0.84069 0.84434 0.85092 0.85482 Alpha virt. eigenvalues -- 0.85859 0.87115 0.87262 0.87807 0.88063 Alpha virt. eigenvalues -- 0.88441 0.88969 0.90191 0.90628 0.91553 Alpha virt. eigenvalues -- 0.91854 0.92616 0.92863 0.93550 0.94243 Alpha virt. eigenvalues -- 0.94686 0.95900 0.96189 0.96865 0.97755 Alpha virt. eigenvalues -- 0.98236 0.98511 0.99334 1.00375 1.00803 Alpha virt. eigenvalues -- 1.01740 1.02147 1.03035 1.03878 1.04066 Alpha virt. eigenvalues -- 1.04749 1.05717 1.06328 1.06819 1.07387 Alpha virt. eigenvalues -- 1.08164 1.08480 1.08994 1.09392 1.10983 Alpha virt. eigenvalues -- 1.11588 1.11923 1.12442 1.13190 1.14659 Alpha virt. eigenvalues -- 1.15045 1.15313 1.16742 1.17046 1.17263 Alpha virt. eigenvalues -- 1.17812 1.18647 1.19913 1.20165 1.20354 Alpha virt. eigenvalues -- 1.21389 1.22525 1.23686 1.24438 1.25059 Alpha virt. eigenvalues -- 1.26192 1.27101 1.27687 1.28853 1.29939 Alpha virt. eigenvalues -- 1.30194 1.31369 1.31427 1.32825 1.34187 Alpha virt. eigenvalues -- 1.34412 1.34878 1.35633 1.36943 1.38125 Alpha virt. eigenvalues -- 1.38937 1.39452 1.40376 1.41101 1.41362 Alpha virt. eigenvalues -- 1.43163 1.44089 1.44460 1.44716 1.45827 Alpha virt. eigenvalues -- 1.46594 1.47493 1.48089 1.49619 1.50477 Alpha virt. eigenvalues -- 1.50904 1.51805 1.52927 1.53466 1.54253 Alpha virt. eigenvalues -- 1.54971 1.56499 1.57271 1.57603 1.58391 Alpha virt. eigenvalues -- 1.59177 1.59293 1.59647 1.60476 1.61117 Alpha virt. eigenvalues -- 1.61923 1.63253 1.63699 1.63954 1.64333 Alpha virt. eigenvalues -- 1.65310 1.66229 1.66829 1.67600 1.68711 Alpha virt. eigenvalues -- 1.69550 1.70730 1.70913 1.71349 1.71849 Alpha virt. eigenvalues -- 1.72621 1.74483 1.74790 1.75305 1.76231 Alpha virt. eigenvalues -- 1.77049 1.77590 1.78759 1.79839 1.79946 Alpha virt. eigenvalues -- 1.80942 1.81538 1.82301 1.83688 1.84709 Alpha virt. eigenvalues -- 1.85824 1.86723 1.87538 1.87848 1.89588 Alpha virt. eigenvalues -- 1.90398 1.90494 1.91349 1.91819 1.92814 Alpha virt. eigenvalues -- 1.94575 1.95569 1.97114 1.98410 1.98910 Alpha virt. eigenvalues -- 1.99729 2.01704 2.02299 2.03319 2.04833 Alpha virt. eigenvalues -- 2.05093 2.05832 2.07957 2.08277 2.10061 Alpha virt. eigenvalues -- 2.10821 2.11079 2.11295 2.12032 2.13448 Alpha virt. eigenvalues -- 2.13971 2.14526 2.16169 2.17368 2.17675 Alpha virt. eigenvalues -- 2.19197 2.19743 2.20171 2.22390 2.23441 Alpha virt. eigenvalues -- 2.24995 2.25563 2.26713 2.27106 2.28410 Alpha virt. eigenvalues -- 2.30645 2.31599 2.33403 2.34355 2.35521 Alpha virt. eigenvalues -- 2.36149 2.37121 2.38616 2.40006 2.41260 Alpha virt. eigenvalues -- 2.42100 2.42777 2.43453 2.45165 2.45680 Alpha virt. eigenvalues -- 2.46249 2.48367 2.49420 2.51372 2.51808 Alpha virt. eigenvalues -- 2.56209 2.57995 2.60316 2.61093 2.62741 Alpha virt. eigenvalues -- 2.65642 2.66177 2.68163 2.69515 2.71873 Alpha virt. eigenvalues -- 2.73994 2.75712 2.76362 2.78456 2.79702 Alpha virt. eigenvalues -- 2.81415 2.82934 2.84434 2.86976 2.89179 Alpha virt. eigenvalues -- 2.92339 2.93163 2.94562 2.95201 2.98148 Alpha virt. eigenvalues -- 2.99915 3.03276 3.04173 3.05250 3.10276 Alpha virt. eigenvalues -- 3.11811 3.13268 3.13509 3.17128 3.19257 Alpha virt. eigenvalues -- 3.20420 3.21723 3.23286 3.24687 3.27145 Alpha virt. eigenvalues -- 3.29160 3.29980 3.31624 3.33117 3.34363 Alpha virt. eigenvalues -- 3.35835 3.37756 3.39207 3.40199 3.42667 Alpha virt. eigenvalues -- 3.43580 3.44544 3.44964 3.46891 3.48179 Alpha virt. eigenvalues -- 3.48952 3.51195 3.51592 3.52521 3.54681 Alpha virt. eigenvalues -- 3.55733 3.56665 3.58172 3.59311 3.60567 Alpha virt. eigenvalues -- 3.61609 3.63239 3.65111 3.66912 3.67453 Alpha virt. eigenvalues -- 3.69038 3.70589 3.71520 3.72120 3.73000 Alpha virt. eigenvalues -- 3.73925 3.74621 3.76827 3.77599 3.78087 Alpha virt. eigenvalues -- 3.79435 3.81556 3.81968 3.82871 3.85309 Alpha virt. eigenvalues -- 3.86134 3.87219 3.90953 3.91492 3.92106 Alpha virt. eigenvalues -- 3.93425 3.94743 3.96306 3.97998 3.98457 Alpha virt. eigenvalues -- 4.01234 4.02129 4.02873 4.03435 4.04320 Alpha virt. eigenvalues -- 4.05340 4.06507 4.08056 4.08999 4.10812 Alpha virt. eigenvalues -- 4.12508 4.13428 4.14057 4.15616 4.17509 Alpha virt. eigenvalues -- 4.19110 4.20190 4.22973 4.23377 4.25321 Alpha virt. eigenvalues -- 4.27301 4.29919 4.30329 4.31696 4.33238 Alpha virt. eigenvalues -- 4.34053 4.35867 4.37940 4.40382 4.41691 Alpha virt. eigenvalues -- 4.41900 4.43260 4.46305 4.47242 4.47507 Alpha virt. eigenvalues -- 4.49460 4.50819 4.51731 4.54181 4.55343 Alpha virt. eigenvalues -- 4.57186 4.57750 4.58921 4.60350 4.61605 Alpha virt. eigenvalues -- 4.63017 4.64816 4.66515 4.69479 4.70016 Alpha virt. eigenvalues -- 4.71567 4.72141 4.73522 4.76074 4.78090 Alpha virt. eigenvalues -- 4.79467 4.81611 4.83108 4.83510 4.87001 Alpha virt. eigenvalues -- 4.88372 4.91189 4.92329 4.94475 4.96313 Alpha virt. eigenvalues -- 4.97057 4.98366 4.99707 5.01230 5.02608 Alpha virt. eigenvalues -- 5.04767 5.05908 5.07435 5.09046 5.10140 Alpha virt. eigenvalues -- 5.12048 5.14661 5.16132 5.17423 5.18612 Alpha virt. eigenvalues -- 5.20225 5.21317 5.22683 5.23935 5.24400 Alpha virt. eigenvalues -- 5.26407 5.29773 5.30934 5.32139 5.33153 Alpha virt. eigenvalues -- 5.35169 5.38794 5.42863 5.43162 5.44251 Alpha virt. eigenvalues -- 5.49345 5.52320 5.52674 5.54007 5.54598 Alpha virt. eigenvalues -- 5.60153 5.61299 5.63385 5.64054 5.65993 Alpha virt. eigenvalues -- 5.71756 5.78261 5.79635 5.85059 5.86434 Alpha virt. eigenvalues -- 5.88857 5.89447 5.91669 5.92924 5.94857 Alpha virt. eigenvalues -- 5.97963 5.99514 6.02037 6.07034 6.10047 Alpha virt. eigenvalues -- 6.17332 6.19968 6.23432 6.25146 6.28174 Alpha virt. eigenvalues -- 6.30287 6.32131 6.34025 6.39127 6.40601 Alpha virt. eigenvalues -- 6.41834 6.43209 6.49140 6.50587 6.54783 Alpha virt. eigenvalues -- 6.55664 6.58038 6.60216 6.60932 6.62561 Alpha virt. eigenvalues -- 6.64645 6.69670 6.70369 6.72683 6.75436 Alpha virt. eigenvalues -- 6.76072 6.79488 6.80422 6.83329 6.87959 Alpha virt. eigenvalues -- 6.90008 6.93055 6.95037 6.96958 6.98643 Alpha virt. eigenvalues -- 6.99727 7.06414 7.11004 7.12453 7.14716 Alpha virt. eigenvalues -- 7.15168 7.21118 7.22174 7.26215 7.32474 Alpha virt. eigenvalues -- 7.35430 7.45024 7.50919 7.52226 7.69540 Alpha virt. eigenvalues -- 7.80507 7.83808 7.92891 8.10953 8.28896 Alpha virt. eigenvalues -- 8.31578 13.22698 14.68035 14.85136 15.39352 Alpha virt. eigenvalues -- 17.12754 17.34050 17.38204 18.01291 19.03493 Beta occ. eigenvalues -- -19.35523 -19.32435 -19.32067 -19.30056 -10.36262 Beta occ. eigenvalues -- -10.35623 -10.30208 -10.29213 -10.28892 -1.25562 Beta occ. eigenvalues -- -1.22838 -1.03131 -0.95861 -0.87992 -0.84178 Beta occ. eigenvalues -- -0.80155 -0.71501 -0.68357 -0.62580 -0.59363 Beta occ. eigenvalues -- -0.58976 -0.57432 -0.55084 -0.54114 -0.52262 Beta occ. eigenvalues -- -0.50567 -0.48959 -0.48191 -0.47779 -0.46826 Beta occ. eigenvalues -- -0.44598 -0.42908 -0.42307 -0.40907 -0.36254 Beta occ. eigenvalues -- -0.34372 Beta virt. eigenvalues -- -0.02782 0.02406 0.03332 0.03725 0.04175 Beta virt. eigenvalues -- 0.05288 0.05665 0.05866 0.06302 0.06528 Beta virt. eigenvalues -- 0.07697 0.08130 0.08369 0.10594 0.10989 Beta virt. eigenvalues -- 0.11070 0.11666 0.11754 0.12401 0.12566 Beta virt. eigenvalues -- 0.13038 0.14020 0.14190 0.14494 0.14501 Beta virt. eigenvalues -- 0.15295 0.15419 0.15889 0.16293 0.17035 Beta virt. eigenvalues -- 0.17264 0.17374 0.18954 0.19385 0.19970 Beta virt. eigenvalues -- 0.20309 0.21193 0.21827 0.22059 0.22511 Beta virt. eigenvalues -- 0.23380 0.23637 0.24151 0.24457 0.25180 Beta virt. eigenvalues -- 0.25243 0.25684 0.26087 0.26665 0.27786 Beta virt. eigenvalues -- 0.28028 0.28572 0.28976 0.29567 0.30029 Beta virt. eigenvalues -- 0.30502 0.31158 0.31545 0.32052 0.32449 Beta virt. eigenvalues -- 0.32980 0.33314 0.33729 0.34215 0.34311 Beta virt. eigenvalues -- 0.35311 0.35814 0.36103 0.37085 0.37379 Beta virt. eigenvalues -- 0.37780 0.38133 0.38248 0.39005 0.39552 Beta virt. eigenvalues -- 0.39940 0.40482 0.40812 0.41438 0.41748 Beta virt. eigenvalues -- 0.42241 0.42782 0.43385 0.43501 0.43774 Beta virt. eigenvalues -- 0.44619 0.45110 0.45393 0.45603 0.46471 Beta virt. eigenvalues -- 0.46922 0.47332 0.48014 0.48675 0.49185 Beta virt. eigenvalues -- 0.49341 0.50143 0.50911 0.51193 0.52178 Beta virt. eigenvalues -- 0.52571 0.53189 0.53374 0.54364 0.55012 Beta virt. eigenvalues -- 0.55395 0.56651 0.56694 0.57395 0.58238 Beta virt. eigenvalues -- 0.58567 0.59109 0.59511 0.60150 0.60484 Beta virt. eigenvalues -- 0.61670 0.62573 0.63120 0.63554 0.64868 Beta virt. eigenvalues -- 0.65350 0.65771 0.66235 0.66818 0.67696 Beta virt. eigenvalues -- 0.68829 0.70515 0.70929 0.71035 0.72900 Beta virt. eigenvalues -- 0.73322 0.74097 0.74428 0.75197 0.75666 Beta virt. eigenvalues -- 0.76084 0.76955 0.77229 0.78515 0.79241 Beta virt. eigenvalues -- 0.79712 0.80014 0.80440 0.81445 0.81859 Beta virt. eigenvalues -- 0.82675 0.83584 0.84101 0.84652 0.85240 Beta virt. eigenvalues -- 0.85544 0.85899 0.87193 0.87360 0.87887 Beta virt. eigenvalues -- 0.88114 0.88546 0.89035 0.90233 0.90634 Beta virt. eigenvalues -- 0.91562 0.91942 0.92720 0.92902 0.93567 Beta virt. eigenvalues -- 0.94297 0.94742 0.95963 0.96231 0.96945 Beta virt. eigenvalues -- 0.97878 0.98304 0.98604 0.99434 1.00415 Beta virt. eigenvalues -- 1.00828 1.01792 1.02193 1.03124 1.03918 Beta virt. eigenvalues -- 1.04230 1.04860 1.05725 1.06366 1.06884 Beta virt. eigenvalues -- 1.07464 1.08250 1.08589 1.09029 1.09452 Beta virt. eigenvalues -- 1.11015 1.11699 1.11975 1.12486 1.13264 Beta virt. eigenvalues -- 1.14707 1.15084 1.15340 1.16788 1.17074 Beta virt. eigenvalues -- 1.17311 1.17868 1.18687 1.20016 1.20236 Beta virt. eigenvalues -- 1.20378 1.21456 1.22578 1.23728 1.24489 Beta virt. eigenvalues -- 1.25125 1.26248 1.27170 1.27710 1.28907 Beta virt. eigenvalues -- 1.29975 1.30207 1.31445 1.31484 1.32847 Beta virt. eigenvalues -- 1.34341 1.34459 1.34918 1.35684 1.36972 Beta virt. eigenvalues -- 1.38263 1.39050 1.39509 1.40514 1.41125 Beta virt. eigenvalues -- 1.41385 1.43306 1.44153 1.44673 1.44915 Beta virt. eigenvalues -- 1.45953 1.46723 1.47699 1.48304 1.49714 Beta virt. eigenvalues -- 1.50572 1.50945 1.51998 1.52981 1.53521 Beta virt. eigenvalues -- 1.54277 1.55035 1.56569 1.57322 1.57650 Beta virt. eigenvalues -- 1.58431 1.59238 1.59361 1.59668 1.60550 Beta virt. eigenvalues -- 1.61200 1.61970 1.63305 1.63809 1.64011 Beta virt. eigenvalues -- 1.64444 1.65350 1.66317 1.66875 1.67648 Beta virt. eigenvalues -- 1.68765 1.69615 1.70808 1.70961 1.71396 Beta virt. eigenvalues -- 1.71953 1.72688 1.74524 1.74813 1.75406 Beta virt. eigenvalues -- 1.76266 1.77123 1.77716 1.78837 1.79878 Beta virt. eigenvalues -- 1.80083 1.80982 1.81597 1.82367 1.83740 Beta virt. eigenvalues -- 1.84793 1.85866 1.86792 1.87578 1.87920 Beta virt. eigenvalues -- 1.89712 1.90504 1.90630 1.91401 1.91883 Beta virt. eigenvalues -- 1.92876 1.94752 1.95669 1.97186 1.98506 Beta virt. eigenvalues -- 1.99087 1.99819 2.02023 2.02381 2.03627 Beta virt. eigenvalues -- 2.04977 2.05252 2.06685 2.08110 2.08549 Beta virt. eigenvalues -- 2.10413 2.11087 2.11408 2.11674 2.12852 Beta virt. eigenvalues -- 2.13629 2.14314 2.15116 2.16413 2.17643 Beta virt. eigenvalues -- 2.17765 2.19532 2.20182 2.20474 2.22818 Beta virt. eigenvalues -- 2.23649 2.25502 2.25817 2.26999 2.27582 Beta virt. eigenvalues -- 2.28915 2.30978 2.31648 2.33579 2.34474 Beta virt. eigenvalues -- 2.35826 2.36385 2.37261 2.38723 2.40410 Beta virt. eigenvalues -- 2.41498 2.42263 2.42972 2.43774 2.45483 Beta virt. eigenvalues -- 2.46031 2.46363 2.48621 2.49617 2.51565 Beta virt. eigenvalues -- 2.51894 2.56385 2.58375 2.60551 2.61232 Beta virt. eigenvalues -- 2.63070 2.65782 2.66548 2.68310 2.69834 Beta virt. eigenvalues -- 2.72010 2.74352 2.75760 2.76661 2.78684 Beta virt. eigenvalues -- 2.79945 2.81534 2.83083 2.84509 2.87092 Beta virt. eigenvalues -- 2.89520 2.92740 2.93452 2.94704 2.95332 Beta virt. eigenvalues -- 2.98263 3.00015 3.03611 3.04451 3.05720 Beta virt. eigenvalues -- 3.10499 3.11916 3.13394 3.13685 3.17203 Beta virt. eigenvalues -- 3.19394 3.20707 3.21827 3.23490 3.25997 Beta virt. eigenvalues -- 3.27167 3.29242 3.30212 3.31723 3.33346 Beta virt. eigenvalues -- 3.34762 3.36012 3.37911 3.39279 3.40616 Beta virt. eigenvalues -- 3.42752 3.43645 3.44597 3.45011 3.46931 Beta virt. eigenvalues -- 3.48237 3.49046 3.51296 3.51720 3.52557 Beta virt. eigenvalues -- 3.54741 3.55808 3.56694 3.58209 3.59336 Beta virt. eigenvalues -- 3.60579 3.61664 3.63282 3.65191 3.66964 Beta virt. eigenvalues -- 3.67522 3.69076 3.70629 3.71585 3.72136 Beta virt. eigenvalues -- 3.73021 3.73970 3.74657 3.76872 3.77629 Beta virt. eigenvalues -- 3.78130 3.79547 3.81620 3.82010 3.82936 Beta virt. eigenvalues -- 3.85395 3.86176 3.87243 3.91068 3.91567 Beta virt. eigenvalues -- 3.92136 3.93495 3.94770 3.96392 3.98063 Beta virt. eigenvalues -- 3.98496 4.01305 4.02176 4.02942 4.03567 Beta virt. eigenvalues -- 4.04400 4.05366 4.06545 4.08105 4.09066 Beta virt. eigenvalues -- 4.10849 4.12541 4.13519 4.14146 4.15764 Beta virt. eigenvalues -- 4.17658 4.19186 4.20295 4.23052 4.23447 Beta virt. eigenvalues -- 4.25408 4.27471 4.30243 4.30852 4.31856 Beta virt. eigenvalues -- 4.33533 4.34787 4.36662 4.38049 4.40595 Beta virt. eigenvalues -- 4.41726 4.42761 4.43564 4.46770 4.47399 Beta virt. eigenvalues -- 4.47742 4.49915 4.51014 4.51784 4.54387 Beta virt. eigenvalues -- 4.55573 4.57259 4.58064 4.59053 4.60698 Beta virt. eigenvalues -- 4.61686 4.63276 4.65166 4.66886 4.69707 Beta virt. eigenvalues -- 4.70178 4.71683 4.72336 4.73959 4.76324 Beta virt. eigenvalues -- 4.78156 4.79687 4.81838 4.83424 4.83562 Beta virt. eigenvalues -- 4.87144 4.88595 4.91364 4.92494 4.94556 Beta virt. eigenvalues -- 4.96354 4.97133 4.98452 4.99888 5.01301 Beta virt. eigenvalues -- 5.02685 5.04806 5.06010 5.07454 5.09082 Beta virt. eigenvalues -- 5.10234 5.12120 5.14722 5.16226 5.17483 Beta virt. eigenvalues -- 5.18621 5.20251 5.21368 5.22717 5.23972 Beta virt. eigenvalues -- 5.24440 5.26462 5.29861 5.30972 5.32148 Beta virt. eigenvalues -- 5.33184 5.35199 5.38823 5.42872 5.43214 Beta virt. eigenvalues -- 5.44296 5.49385 5.52384 5.52698 5.54072 Beta virt. eigenvalues -- 5.54643 5.60216 5.61355 5.63659 5.64160 Beta virt. eigenvalues -- 5.66035 5.72492 5.78320 5.79708 5.85130 Beta virt. eigenvalues -- 5.86623 5.89110 5.90076 5.91808 5.93332 Beta virt. eigenvalues -- 5.96125 5.98013 6.00289 6.02519 6.07177 Beta virt. eigenvalues -- 6.10936 6.17368 6.23575 6.25570 6.26867 Beta virt. eigenvalues -- 6.29910 6.31771 6.32572 6.34392 6.39374 Beta virt. eigenvalues -- 6.41032 6.42004 6.45088 6.50381 6.51883 Beta virt. eigenvalues -- 6.54816 6.56463 6.59165 6.60639 6.61866 Beta virt. eigenvalues -- 6.64464 6.64843 6.70539 6.71290 6.72909 Beta virt. eigenvalues -- 6.76078 6.80290 6.81609 6.83412 6.84261 Beta virt. eigenvalues -- 6.88070 6.91593 6.95053 6.96729 6.97338 Beta virt. eigenvalues -- 6.99557 7.01889 7.06468 7.11282 7.14815 Beta virt. eigenvalues -- 7.15832 7.17101 7.21742 7.22787 7.28867 Beta virt. eigenvalues -- 7.32664 7.36961 7.47473 7.50996 7.52887 Beta virt. eigenvalues -- 7.69553 7.81402 7.83975 7.94071 8.10963 Beta virt. eigenvalues -- 8.29809 8.31659 13.25643 14.69444 14.85150 Beta virt. eigenvalues -- 15.39353 17.12750 17.34041 17.38218 18.01305 Beta virt. eigenvalues -- 19.03493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380137 0.428786 0.000059 -0.006654 -0.014123 -0.009045 2 C 0.428786 6.452074 0.394483 0.438947 -0.373619 -0.160371 3 H 0.000059 0.394483 0.407085 -0.018610 -0.045613 0.016468 4 H -0.006654 0.438947 -0.018610 0.398096 -0.031010 -0.032662 5 C -0.014123 -0.373619 -0.045613 -0.031010 5.977729 0.174627 6 H -0.009045 -0.160371 0.016468 -0.032662 0.174627 0.801845 7 C 0.002636 0.128755 -0.038484 0.011676 -0.084757 -0.121249 8 H 0.001252 -0.036474 -0.020954 -0.001444 -0.032874 0.003695 9 H -0.015407 -0.060172 -0.006110 0.005693 0.030714 -0.023507 10 C 0.000771 0.007108 0.011635 0.003656 -0.039091 0.011409 11 H -0.000063 0.003885 0.001780 -0.000171 0.039619 -0.012968 12 C 0.001385 -0.001976 -0.002311 -0.000400 -0.017005 -0.006075 13 H 0.001026 0.006600 -0.000102 0.000051 -0.007385 0.001050 14 H 0.000200 -0.003696 -0.000674 -0.000002 0.009348 -0.036298 15 H -0.000202 -0.001123 -0.000249 0.000071 -0.012299 0.003438 16 O -0.006554 0.055252 0.003465 0.000061 -0.272726 0.011013 17 O -0.003853 -0.012097 0.020274 0.000880 -0.101175 0.000617 18 H 0.000543 -0.005555 0.002877 -0.004193 0.013797 0.006319 19 O 0.000239 -0.003373 -0.000447 -0.000123 0.009278 0.002426 20 O 0.000017 -0.000739 -0.000133 -0.000047 0.006182 0.000514 7 8 9 10 11 12 1 H 0.002636 0.001252 -0.015407 0.000771 -0.000063 0.001385 2 C 0.128755 -0.036474 -0.060172 0.007108 0.003885 -0.001976 3 H -0.038484 -0.020954 -0.006110 0.011635 0.001780 -0.002311 4 H 0.011676 -0.001444 0.005693 0.003656 -0.000171 -0.000400 5 C -0.084757 -0.032874 0.030714 -0.039091 0.039619 -0.017005 6 H -0.121249 0.003695 -0.023507 0.011409 -0.012968 -0.006075 7 C 5.999591 0.609455 0.016758 -0.138088 -0.114343 0.126789 8 H 0.609455 0.669517 -0.219355 -0.172990 -0.059812 0.051991 9 H 0.016758 -0.219355 1.030157 -0.077975 0.044129 -0.109272 10 C -0.138088 -0.172990 -0.077975 6.141017 0.327919 -0.231423 11 H -0.114343 -0.059812 0.044129 0.327919 0.707017 -0.169036 12 C 0.126789 0.051991 -0.109272 -0.231423 -0.169036 6.120303 13 H 0.019400 0.005807 -0.045828 -0.052055 -0.011935 0.399727 14 H -0.000773 0.003845 0.012884 0.062190 0.023871 0.302016 15 H 0.019575 0.006512 -0.011908 -0.110556 -0.074871 0.524030 16 O 0.041501 0.014857 -0.005141 -0.053488 -0.002512 0.017587 17 O -0.085777 -0.031597 0.025648 0.062756 -0.008116 -0.005773 18 H 0.022377 0.003066 -0.001773 -0.010841 0.000561 0.000053 19 O -0.054041 0.001748 0.005377 -0.075822 -0.023487 0.073951 20 O -0.045634 -0.003403 -0.002724 -0.114769 0.082550 0.022275 13 14 15 16 17 18 1 H 0.001026 0.000200 -0.000202 -0.006554 -0.003853 0.000543 2 C 0.006600 -0.003696 -0.001123 0.055252 -0.012097 -0.005555 3 H -0.000102 -0.000674 -0.000249 0.003465 0.020274 0.002877 4 H 0.000051 -0.000002 0.000071 0.000061 0.000880 -0.004193 5 C -0.007385 0.009348 -0.012299 -0.272726 -0.101175 0.013797 6 H 0.001050 -0.036298 0.003438 0.011013 0.000617 0.006319 7 C 0.019400 -0.000773 0.019575 0.041501 -0.085777 0.022377 8 H 0.005807 0.003845 0.006512 0.014857 -0.031597 0.003066 9 H -0.045828 0.012884 -0.011908 -0.005141 0.025648 -0.001773 10 C -0.052055 0.062190 -0.110556 -0.053488 0.062756 -0.010841 11 H -0.011935 0.023871 -0.074871 -0.002512 -0.008116 0.000561 12 C 0.399727 0.302016 0.524030 0.017587 -0.005773 0.000053 13 H 0.400482 -0.021800 0.005308 -0.000752 0.000059 -0.000063 14 H -0.021800 0.389006 -0.035430 0.010848 0.001912 -0.000333 15 H 0.005308 -0.035430 0.451242 0.002430 -0.000299 0.000007 16 O -0.000752 0.010848 0.002430 8.811079 -0.105555 0.003962 17 O 0.000059 0.001912 -0.000299 -0.105555 8.403502 0.135536 18 H -0.000063 -0.000333 0.000007 0.003962 0.135536 0.684182 19 O 0.024695 -0.009946 0.022882 0.004483 -0.002525 0.000342 20 O 0.004661 -0.000169 -0.013829 0.001505 -0.000439 -0.000023 19 20 1 H 0.000239 0.000017 2 C -0.003373 -0.000739 3 H -0.000447 -0.000133 4 H -0.000123 -0.000047 5 C 0.009278 0.006182 6 H 0.002426 0.000514 7 C -0.054041 -0.045634 8 H 0.001748 -0.003403 9 H 0.005377 -0.002724 10 C -0.075822 -0.114769 11 H -0.023487 0.082550 12 C 0.073951 0.022275 13 H 0.024695 0.004661 14 H -0.009946 -0.000169 15 H 0.022882 -0.013829 16 O 0.004483 0.001505 17 O -0.002525 -0.000439 18 H 0.000342 -0.000023 19 O 8.520483 -0.238618 20 O -0.238618 8.688917 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000152 -0.000174 -0.000244 -0.000124 0.000435 -0.000142 2 C -0.000174 0.001774 -0.000216 0.000228 -0.002526 -0.000018 3 H -0.000244 -0.000216 0.000052 -0.000207 0.001189 -0.000412 4 H -0.000124 0.000228 -0.000207 0.000592 -0.000157 -0.000154 5 C 0.000435 -0.002526 0.001189 -0.000157 -0.005266 0.004957 6 H -0.000142 -0.000018 -0.000412 -0.000154 0.004957 -0.005997 7 C 0.000089 0.001866 -0.000544 -0.000054 -0.005135 -0.000959 8 H -0.000288 -0.001373 0.001569 -0.000457 0.002836 -0.000294 9 H 0.000584 -0.000254 -0.000502 0.000328 0.000037 0.003804 10 C -0.000157 0.001539 -0.000804 0.000171 0.003339 0.001976 11 H 0.000083 0.000080 -0.000003 -0.000004 -0.003876 0.001275 12 C -0.000214 -0.001056 -0.000221 0.000057 0.005019 -0.003329 13 H -0.000038 -0.000153 -0.000046 0.000001 0.000300 -0.000536 14 H 0.000005 0.000180 0.000026 0.000000 -0.001398 0.000519 15 H -0.000022 -0.000083 -0.000012 0.000003 0.001891 -0.000402 16 O 0.000178 0.000120 0.000337 -0.000244 -0.002043 0.000216 17 O -0.000062 -0.000262 -0.000232 -0.000024 0.002109 -0.000471 18 H 0.000002 -0.000007 0.000035 0.000019 -0.000484 0.000028 19 O -0.000036 0.000306 0.000218 0.000022 -0.001356 0.000043 20 O 0.000010 -0.000044 -0.000023 -0.000011 -0.000136 0.000087 7 8 9 10 11 12 1 H 0.000089 -0.000288 0.000584 -0.000157 0.000083 -0.000214 2 C 0.001866 -0.001373 -0.000254 0.001539 0.000080 -0.001056 3 H -0.000544 0.001569 -0.000502 -0.000804 -0.000003 -0.000221 4 H -0.000054 -0.000457 0.000328 0.000171 -0.000004 0.000057 5 C -0.005135 0.002836 0.000037 0.003339 -0.003876 0.005019 6 H -0.000959 -0.000294 0.003804 0.001976 0.001275 -0.003329 7 C 0.034890 0.016521 -0.015456 -0.030280 -0.006063 -0.004377 8 H 0.016521 0.032300 -0.023899 -0.032101 -0.002571 0.000592 9 H -0.015456 -0.023899 0.021212 0.007275 -0.000974 0.006866 10 C -0.030280 -0.032101 0.007275 0.010602 0.004381 0.017387 11 H -0.006063 -0.002571 -0.000974 0.004381 0.007628 0.006892 12 C -0.004377 0.000592 0.006866 0.017387 0.006892 -0.002642 13 H 0.000317 -0.000767 0.003027 0.004005 0.001697 -0.007741 14 H 0.002556 0.000640 -0.001838 -0.008876 -0.004275 0.009749 15 H -0.003934 -0.000240 0.001190 0.013978 0.005364 -0.009066 16 O 0.001975 0.001377 -0.001412 -0.001479 -0.000320 0.000512 17 O -0.000943 -0.000449 0.000536 0.000288 -0.000154 -0.000293 18 H 0.000270 0.000031 -0.000007 -0.000056 0.000039 0.000029 19 O 0.022624 0.009591 0.000943 -0.014338 -0.009117 -0.016209 20 O -0.008398 -0.001530 -0.000576 0.010705 0.002176 0.002471 13 14 15 16 17 18 1 H -0.000038 0.000005 -0.000022 0.000178 -0.000062 0.000002 2 C -0.000153 0.000180 -0.000083 0.000120 -0.000262 -0.000007 3 H -0.000046 0.000026 -0.000012 0.000337 -0.000232 0.000035 4 H 0.000001 0.000000 0.000003 -0.000244 -0.000024 0.000019 5 C 0.000300 -0.001398 0.001891 -0.002043 0.002109 -0.000484 6 H -0.000536 0.000519 -0.000402 0.000216 -0.000471 0.000028 7 C 0.000317 0.002556 -0.003934 0.001975 -0.000943 0.000270 8 H -0.000767 0.000640 -0.000240 0.001377 -0.000449 0.000031 9 H 0.003027 -0.001838 0.001190 -0.001412 0.000536 -0.000007 10 C 0.004005 -0.008876 0.013978 -0.001479 0.000288 -0.000056 11 H 0.001697 -0.004275 0.005364 -0.000320 -0.000154 0.000039 12 C -0.007741 0.009749 -0.009066 0.000512 -0.000293 0.000029 13 H 0.001568 0.001199 -0.001974 -0.000128 -0.000033 0.000008 14 H 0.001199 -0.005865 0.006053 0.000294 0.000026 0.000002 15 H -0.001974 0.006053 -0.011819 -0.000072 -0.000003 -0.000002 16 O -0.000128 0.000294 -0.000072 0.000110 0.000461 -0.000138 17 O -0.000033 0.000026 -0.000003 0.000461 -0.001009 0.000461 18 H 0.000008 0.000002 -0.000002 -0.000138 0.000461 -0.000192 19 O 0.003946 0.000745 -0.007222 0.000178 -0.000027 -0.000026 20 O -0.004075 0.000864 0.003173 -0.000083 0.000017 0.000016 19 20 1 H -0.000036 0.000010 2 C 0.000306 -0.000044 3 H 0.000218 -0.000023 4 H 0.000022 -0.000011 5 C -0.001356 -0.000136 6 H 0.000043 0.000087 7 C 0.022624 -0.008398 8 H 0.009591 -0.001530 9 H 0.000943 -0.000576 10 C -0.014338 0.010705 11 H -0.009117 0.002176 12 C -0.016209 0.002471 13 H 0.003946 -0.004075 14 H 0.000745 0.000864 15 H -0.007222 0.003173 16 O 0.000178 -0.000083 17 O -0.000027 0.000017 18 H -0.000026 0.000016 19 O 0.450346 -0.155171 20 O -0.155171 0.865869 Mulliken charges and spin densities: 1 2 1 H 0.238850 0.000038 2 C -1.256697 -0.000073 3 H 0.275561 -0.000040 4 H 0.236186 -0.000014 5 C 0.770382 -0.000266 6 H 0.368754 0.000192 7 C -0.315366 0.004967 8 H 0.207158 0.001489 9 H 0.407811 0.000884 10 C 0.448636 -0.012445 11 H 0.245983 0.002259 12 C -1.096838 0.004426 13 H 0.271053 0.000577 14 H 0.293003 0.000604 15 H 0.225272 -0.003198 16 O -0.531314 -0.000163 17 O -0.293976 -0.000062 18 H 0.149159 0.000027 19 O -0.257520 0.285458 20 O -0.386095 0.715341 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.506101 -0.000090 5 C 1.139136 -0.000073 7 C 0.299604 0.007340 10 C 0.694618 -0.010186 12 C -0.307511 0.002409 16 O -0.531314 -0.000163 17 O -0.144817 -0.000035 19 O -0.257520 0.285458 20 O -0.386095 0.715341 Electronic spatial extent (au): = 1545.3802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9806 Y= -1.6207 Z= 0.5592 Tot= 4.3341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.4531 YY= -51.8626 ZZ= -55.7709 XY= -4.3033 XZ= 4.0900 YZ= -0.2047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0909 YY= 3.4996 ZZ= -0.4087 XY= -4.3033 XZ= 4.0900 YZ= -0.2047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.2931 YYY= 14.0490 ZZZ= -0.5158 XYY= -9.9363 XXY= 8.4211 XXZ= 10.3033 XZZ= 1.4186 YZZ= 2.3262 YYZ= 0.3202 XYZ= -0.6309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1345.9186 YYYY= -312.1604 ZZZZ= -269.9958 XXXY= -81.4903 XXXZ= 6.7265 YYYX= -34.4924 YYYZ= 6.9956 ZZZX= -10.0867 ZZZY= -2.1501 XXYY= -237.8210 XXZZ= -271.2773 YYZZ= -98.8819 XXYZ= 5.8032 YYXZ= -10.4236 ZZXY= -1.7311 N-N= 4.918806524568D+02 E-N=-2.150599042176D+03 KE= 4.946836075736D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01608 0.00574 0.00536 2 C(13) -0.00009 -0.10618 -0.03789 -0.03542 3 H(1) 0.00000 0.00455 0.00162 0.00152 4 H(1) -0.00001 -0.03602 -0.01285 -0.01202 5 C(13) -0.00067 -0.75012 -0.26766 -0.25021 6 H(1) 0.00005 0.23962 0.08550 0.07993 7 C(13) 0.00035 0.39633 0.14142 0.13220 8 H(1) -0.00005 -0.24170 -0.08624 -0.08062 9 H(1) -0.00012 -0.53994 -0.19266 -0.18010 10 C(13) -0.00969 -10.89438 -3.88739 -3.63397 11 H(1) 0.00277 12.37980 4.41742 4.12946 12 C(13) 0.00455 5.12046 1.82711 1.70800 13 H(1) -0.00018 -0.81950 -0.29242 -0.27335 14 H(1) -0.00015 -0.65257 -0.23285 -0.21767 15 H(1) -0.00031 -1.37916 -0.49212 -0.46004 16 O(17) 0.00020 -0.12023 -0.04290 -0.04011 17 O(17) 0.00011 -0.06662 -0.02377 -0.02222 18 H(1) 0.00000 0.01637 0.00584 0.00546 19 O(17) 0.04011 -24.31273 -8.67539 -8.10986 20 O(17) 0.03834 -23.24276 -8.29359 -7.75295 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001118 -0.000391 -0.000727 2 Atom 0.001422 -0.000617 -0.000805 3 Atom 0.001497 -0.000751 -0.000746 4 Atom 0.000959 -0.000435 -0.000524 5 Atom 0.002197 -0.000991 -0.001206 6 Atom 0.001821 -0.000844 -0.000977 7 Atom 0.008202 -0.002201 -0.006000 8 Atom 0.008477 -0.004755 -0.003722 9 Atom 0.004295 -0.000170 -0.004125 10 Atom 0.009337 -0.009256 -0.000081 11 Atom 0.010230 -0.008765 -0.001465 12 Atom -0.006524 -0.008130 0.014654 13 Atom -0.003282 0.004362 -0.001080 14 Atom 0.000561 -0.002651 0.002090 15 Atom -0.005142 -0.004191 0.009333 16 Atom 0.002346 -0.001400 -0.000946 17 Atom 0.002295 -0.000961 -0.001334 18 Atom 0.001288 -0.000575 -0.000713 19 Atom -0.419227 0.854927 -0.435700 20 Atom -0.831010 1.621794 -0.790784 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000826 0.000229 0.000081 2 Atom 0.000515 -0.000078 -0.000020 3 Atom 0.000253 0.000369 0.000053 4 Atom 0.000337 -0.000102 -0.000030 5 Atom 0.001026 -0.000317 -0.000179 6 Atom 0.001264 -0.001118 -0.000436 7 Atom 0.005331 -0.000671 -0.000014 8 Atom 0.000617 0.003733 0.000060 9 Atom 0.005769 0.001513 0.000877 10 Atom 0.004730 -0.009151 -0.002883 11 Atom -0.004530 -0.011401 0.004034 12 Atom 0.000315 0.003709 -0.013955 13 Atom 0.003288 -0.002383 -0.005370 14 Atom 0.001448 -0.004026 -0.002179 15 Atom 0.003510 -0.004045 -0.008068 16 Atom -0.000180 -0.001481 0.000129 17 Atom -0.000884 -0.000535 0.000148 18 Atom -0.000601 -0.000328 0.000100 19 Atom -0.811685 0.328009 -0.795581 20 Atom -1.491749 0.696515 -1.499065 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.412 -0.147 -0.137 -0.3587 0.6295 0.6892 1 H(1) Bbb -0.0007 -0.393 -0.140 -0.131 0.2080 -0.6659 0.7165 Bcc 0.0015 0.805 0.287 0.268 0.9100 0.4004 0.1079 Baa -0.0008 -0.108 -0.039 -0.036 0.0306 0.0196 0.9993 2 C(13) Bbb -0.0007 -0.099 -0.035 -0.033 -0.2321 0.9726 -0.0120 Bcc 0.0015 0.208 0.074 0.069 0.9722 0.2316 -0.0344 Baa -0.0008 -0.432 -0.154 -0.144 -0.1063 -0.3731 0.9217 3 H(1) Bbb -0.0008 -0.413 -0.147 -0.138 -0.1603 0.9212 0.3545 Bcc 0.0016 0.846 0.302 0.282 0.9813 0.1100 0.1577 Baa -0.0005 -0.284 -0.101 -0.095 0.0002 0.2895 0.9572 4 H(1) Bbb -0.0005 -0.273 -0.097 -0.091 -0.2332 0.9308 -0.2815 Bcc 0.0010 0.557 0.199 0.186 0.9724 0.2232 -0.0677 Baa -0.0014 -0.181 -0.065 -0.061 -0.1762 0.7907 0.5863 5 C(13) Bbb -0.0012 -0.158 -0.057 -0.053 0.2405 -0.5430 0.8046 Bcc 0.0025 0.340 0.121 0.113 0.9545 0.2828 -0.0945 Baa -0.0014 -0.731 -0.261 -0.244 0.3996 -0.2225 0.8893 6 H(1) Bbb -0.0013 -0.717 -0.256 -0.239 -0.2439 0.9093 0.3371 Bcc 0.0027 1.449 0.517 0.483 0.8837 0.3516 -0.3091 Baa -0.0061 -0.813 -0.290 -0.271 0.0933 -0.1252 0.9877 7 C(13) Bbb -0.0044 -0.592 -0.211 -0.197 -0.3780 0.9133 0.1515 Bcc 0.0105 1.405 0.501 0.469 0.9211 0.3875 -0.0378 Baa -0.0049 -2.607 -0.930 -0.870 -0.2176 0.7188 0.6603 8 H(1) Bbb -0.0047 -2.491 -0.889 -0.831 -0.1664 -0.6939 0.7005 Bcc 0.0096 5.098 1.819 1.701 0.9618 0.0426 0.2706 Baa -0.0044 -2.360 -0.842 -0.787 -0.3288 0.2586 0.9083 9 H(1) Bbb -0.0041 -2.170 -0.774 -0.724 -0.4721 0.7880 -0.3952 Bcc 0.0085 4.529 1.616 1.511 0.8179 0.5587 0.1370 Baa -0.0105 -1.404 -0.501 -0.468 -0.1823 0.9770 0.1106 10 C(13) Bbb -0.0057 -0.760 -0.271 -0.253 0.5207 0.0005 0.8538 Bcc 0.0161 2.164 0.772 0.722 0.8341 0.2132 -0.5088 Baa -0.0106 -5.649 -2.016 -1.884 -0.0684 0.8780 -0.4737 11 H(1) Bbb -0.0079 -4.224 -1.507 -1.409 0.5550 0.4280 0.7133 Bcc 0.0185 9.873 3.523 3.293 0.8290 -0.2141 -0.5166 Baa -0.0152 -2.036 -0.727 -0.679 -0.2187 0.8731 0.4357 12 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.9691 0.2464 -0.0074 Bcc 0.0216 2.905 1.036 0.969 0.1138 -0.4206 0.9001 Baa -0.0048 -2.569 -0.917 -0.857 0.7885 0.0748 0.6105 13 H(1) Bbb -0.0042 -2.231 -0.796 -0.744 -0.5293 0.5881 0.6116 Bcc 0.0090 4.801 1.713 1.601 0.3133 0.8053 -0.5033 Baa -0.0035 -1.873 -0.668 -0.625 0.0910 0.9042 0.4173 14 H(1) Bbb -0.0027 -1.430 -0.510 -0.477 0.7909 -0.3203 0.5214 Bcc 0.0062 3.303 1.179 1.102 -0.6051 -0.2826 0.7443 Baa -0.0088 -4.711 -1.681 -1.571 -0.5068 0.8241 0.2532 15 H(1) Bbb -0.0056 -3.004 -1.072 -1.002 0.8234 0.3757 0.4252 Bcc 0.0145 7.714 2.753 2.573 -0.2553 -0.4240 0.8689 Baa -0.0015 0.111 0.040 0.037 0.3103 -0.3999 0.8624 16 O(17) Bbb -0.0014 0.100 0.036 0.033 0.1860 0.9152 0.3575 Bcc 0.0029 -0.212 -0.076 -0.071 0.9323 -0.0494 -0.3584 Baa -0.0014 0.102 0.036 0.034 0.1230 -0.0825 0.9890 17 O(17) Bbb -0.0012 0.086 0.031 0.029 0.2530 0.9662 0.0492 Bcc 0.0026 -0.188 -0.067 -0.063 0.9596 -0.2442 -0.1398 Baa -0.0008 -0.409 -0.146 -0.136 0.0773 -0.2613 0.9622 18 H(1) Bbb -0.0008 -0.401 -0.143 -0.134 0.3088 0.9239 0.2261 Bcc 0.0015 0.810 0.289 0.270 0.9480 -0.2796 -0.1521 Baa -0.8549 61.859 22.073 20.634 0.5849 0.5535 0.5928 19 O(17) Bbb -0.7556 54.671 19.508 18.236 0.7081 0.0080 -0.7061 Bcc 1.6104 -116.531 -41.581 -38.870 -0.3956 0.8328 -0.3872 Baa -1.5385 111.325 39.724 37.134 0.8247 0.5076 0.2494 20 O(17) Bbb -1.5013 108.634 38.763 36.236 -0.4082 0.2291 0.8836 Bcc 3.0398 -219.959 -78.487 -73.370 -0.3914 0.8306 -0.3962 --------------------------------------------------------------------------------- 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 -0.000008137 0.003586728 0.001977341 2 6 0.000750815 0.000086093 0.000482283 3 1 0.001075520 -0.002146901 0.002832223 4 1 0.003659975 0.000492801 -0.001952491 5 6 -0.000328281 0.004669826 0.002694806 6 1 0.000045705 0.001897314 -0.002891783 7 6 -0.000373568 -0.000109821 0.001233923 8 1 0.000331124 -0.001976802 0.002943846 9 1 -0.000815732 0.003114945 0.001821422 10 6 0.004640450 -0.000735747 -0.003683827 11 1 -0.000132425 -0.002974532 -0.000638729 12 6 -0.000759676 0.000377978 -0.000763803 13 1 -0.000766328 0.003856488 0.000605006 14 1 0.002173195 0.000220412 -0.003019780 15 1 -0.003383059 -0.000764507 -0.001774449 16 8 0.000517591 0.006228878 -0.015105162 17 8 -0.008889606 -0.009880595 0.012798450 18 1 0.010366821 -0.004532845 -0.003103087 19 8 0.009170916 0.009544337 0.011376513 20 8 -0.017275301 -0.010954050 -0.005832701 ------------------------------------------------------------------- Cartesian Forces: Max 0.017275301 RMS 0.005340914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021214879 RMS 0.003929400 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 --- 0.00307 0.00386 0.00407 0.00458 0.00478 Eigenvalues --- 0.00609 0.01157 0.03413 0.03723 0.03752 Eigenvalues --- 0.04584 0.04811 0.04985 0.05582 0.05618 Eigenvalues --- 0.05686 0.05800 0.07711 0.08042 0.08537 Eigenvalues --- 0.12353 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16924 0.17547 Eigenvalues --- 0.19137 0.20451 0.21965 0.25000 0.25000 Eigenvalues --- 0.28995 0.29541 0.29689 0.30198 0.33877 Eigenvalues --- 0.33877 0.34040 0.34103 0.34175 0.34189 Eigenvalues --- 0.34231 0.34279 0.34352 0.34359 0.34522 Eigenvalues --- 0.36555 0.39528 0.52660 0.61491 RFO step: Lambda=-3.79138093D-03 EMin= 3.07112978D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03920896 RMS(Int)= 0.00118026 Iteration 2 RMS(Cart)= 0.00112534 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07157 -0.00405 0.00000 -0.01174 -0.01174 2.05983 R2 2.06862 -0.00365 0.00000 -0.01052 -0.01052 2.05809 R3 2.07036 -0.00415 0.00000 -0.01201 -0.01201 2.05835 R4 2.88588 -0.00669 0.00000 -0.02225 -0.02225 2.86363 R5 2.07538 -0.00338 0.00000 -0.00987 -0.00987 2.06551 R6 2.90014 -0.00732 0.00000 -0.02493 -0.02493 2.87521 R7 2.72200 -0.01001 0.00000 -0.02507 -0.02507 2.69693 R8 2.07012 -0.00354 0.00000 -0.01024 -0.01024 2.05988 R9 2.07539 -0.00368 0.00000 -0.01073 -0.01073 2.06465 R10 2.88888 -0.00742 0.00000 -0.02480 -0.02480 2.86408 R11 2.06458 -0.00298 0.00000 -0.00854 -0.00854 2.05604 R12 2.87571 -0.00668 0.00000 -0.02185 -0.02185 2.85386 R13 2.80029 -0.00978 0.00000 -0.02817 -0.02817 2.77212 R14 2.07262 -0.00391 0.00000 -0.01137 -0.01137 2.06125 R15 2.06942 -0.00368 0.00000 -0.01063 -0.01063 2.05879 R16 2.06740 -0.00386 0.00000 -0.01112 -0.01112 2.05628 R17 2.76522 -0.01739 0.00000 -0.04709 -0.04709 2.71813 R18 1.83973 -0.01171 0.00000 -0.02208 -0.02208 1.81764 R19 2.49779 -0.02121 0.00000 -0.03429 -0.03429 2.46351 A1 1.88623 0.00064 0.00000 0.00319 0.00318 1.88941 A2 1.88797 0.00061 0.00000 0.00471 0.00471 1.89268 A3 1.92390 -0.00061 0.00000 -0.00358 -0.00358 1.92032 A4 1.90041 0.00057 0.00000 0.00325 0.00324 1.90366 A5 1.93691 -0.00081 0.00000 -0.00547 -0.00549 1.93143 A6 1.92718 -0.00034 0.00000 -0.00167 -0.00167 1.92551 A7 1.90865 0.00040 0.00000 0.00487 0.00487 1.91352 A8 1.96801 -0.00073 0.00000 -0.00717 -0.00720 1.96081 A9 1.95958 0.00000 0.00000 -0.00299 -0.00304 1.95654 A10 1.91714 0.00003 0.00000 0.00078 0.00079 1.91793 A11 1.74237 0.00034 0.00000 0.00968 0.00968 1.75205 A12 1.95461 0.00011 0.00000 -0.00280 -0.00284 1.95176 A13 1.90632 0.00075 0.00000 0.00323 0.00323 1.90955 A14 1.88750 0.00045 0.00000 -0.00069 -0.00071 1.88679 A15 1.99137 -0.00235 0.00000 -0.01233 -0.01234 1.97903 A16 1.87020 -0.00014 0.00000 0.00567 0.00565 1.87586 A17 1.89892 0.00066 0.00000 0.00295 0.00294 1.90186 A18 1.90582 0.00075 0.00000 0.00223 0.00220 1.90802 A19 1.93630 0.00045 0.00000 0.00003 -0.00001 1.93629 A20 2.02049 -0.00160 0.00000 -0.01048 -0.01050 2.00999 A21 1.81208 0.00044 0.00000 0.00240 0.00241 1.81449 A22 1.93727 0.00030 0.00000 -0.00068 -0.00072 1.93655 A23 1.84371 0.00001 0.00000 0.00737 0.00737 1.85108 A24 1.90108 0.00055 0.00000 0.00344 0.00344 1.90452 A25 1.94110 -0.00076 0.00000 -0.00477 -0.00478 1.93631 A26 1.92136 -0.00064 0.00000 -0.00436 -0.00437 1.91698 A27 1.91725 -0.00040 0.00000 -0.00185 -0.00185 1.91540 A28 1.89963 0.00061 0.00000 0.00264 0.00262 1.90225 A29 1.89906 0.00070 0.00000 0.00509 0.00509 1.90415 A30 1.88436 0.00055 0.00000 0.00365 0.00364 1.88800 A31 1.88834 -0.00306 0.00000 -0.01205 -0.01205 1.87630 A32 1.74403 -0.00065 0.00000 -0.00398 -0.00398 1.74005 A33 1.95742 -0.00382 0.00000 -0.01505 -0.01505 1.94237 D1 -1.08843 0.00017 0.00000 0.00215 0.00216 -1.08627 D2 1.04991 0.00000 0.00000 0.00176 0.00175 1.05166 D3 -3.00557 -0.00046 0.00000 -0.01064 -0.01063 -3.01620 D4 3.10567 0.00029 0.00000 0.00402 0.00402 3.10968 D5 -1.03918 0.00012 0.00000 0.00362 0.00361 -1.03557 D6 1.18852 -0.00035 0.00000 -0.00878 -0.00877 1.17975 D7 0.99662 0.00033 0.00000 0.00467 0.00467 1.00129 D8 3.13496 0.00016 0.00000 0.00427 0.00426 3.13922 D9 -0.92052 -0.00031 0.00000 -0.00812 -0.00812 -0.92864 D10 0.93416 0.00002 0.00000 -0.00618 -0.00617 0.92799 D11 -1.09558 -0.00047 0.00000 -0.01427 -0.01426 -1.10983 D12 3.06338 -0.00020 0.00000 -0.00847 -0.00847 3.05490 D13 3.06774 0.00005 0.00000 -0.00431 -0.00431 3.06343 D14 1.03799 -0.00043 0.00000 -0.01240 -0.01239 1.02560 D15 -1.08624 -0.00017 0.00000 -0.00660 -0.00661 -1.09285 D16 -1.29615 0.00054 0.00000 0.00627 0.00626 -1.28989 D17 2.95729 0.00005 0.00000 -0.00182 -0.00182 2.95547 D18 0.83306 0.00032 0.00000 0.00398 0.00396 0.83702 D19 -1.18232 0.00049 0.00000 0.00598 0.00599 -1.17633 D20 3.08057 -0.00016 0.00000 -0.00365 -0.00365 3.07692 D21 1.05248 -0.00042 0.00000 -0.00863 -0.00863 1.04385 D22 -1.14658 0.00012 0.00000 -0.00861 -0.00861 -1.15519 D23 1.08122 -0.00042 0.00000 -0.01850 -0.01850 1.06272 D24 -3.11951 -0.00031 0.00000 -0.01838 -0.01838 -3.13789 D25 0.98670 -0.00004 0.00000 -0.01068 -0.01069 0.97601 D26 -3.06869 -0.00058 0.00000 -0.02058 -0.02057 -3.08927 D27 -0.98624 -0.00047 0.00000 -0.02045 -0.02046 -1.00669 D28 3.02251 0.00058 0.00000 -0.00102 -0.00102 3.02150 D29 -1.03288 0.00005 0.00000 -0.01091 -0.01090 -1.04378 D30 1.04958 0.00015 0.00000 -0.01078 -0.01078 1.03880 D31 0.89118 0.00005 0.00000 0.00131 0.00131 0.89249 D32 -1.21574 0.00021 0.00000 0.00405 0.00403 -1.21170 D33 2.99465 0.00017 0.00000 0.00337 0.00337 2.99802 D34 3.11849 -0.00042 0.00000 -0.00824 -0.00823 3.11026 D35 1.01157 -0.00025 0.00000 -0.00550 -0.00550 1.00607 D36 -1.06122 -0.00029 0.00000 -0.00618 -0.00617 -1.06739 D37 -1.14187 0.00009 0.00000 0.00235 0.00236 -1.13951 D38 3.03440 0.00025 0.00000 0.00509 0.00509 3.03949 D39 0.96160 0.00021 0.00000 0.00442 0.00442 0.96602 D40 2.86849 0.00080 0.00000 0.01657 0.01658 2.88507 D41 0.82970 0.00010 0.00000 0.01241 0.01241 0.84211 D42 -1.25241 -0.00054 0.00000 0.00739 0.00737 -1.24503 D43 2.14993 -0.00100 0.00000 -0.11934 -0.11934 2.03059 Item Value Threshold Converged? Maximum Force 0.021215 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.199922 0.001800 NO RMS Displacement 0.039347 0.001200 NO Predicted change in Energy=-1.948062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.427555 -1.897732 -1.219544 2 6 0 -2.587955 -0.942092 -0.720383 3 1 0 -2.745023 -0.180852 -1.483254 4 1 0 -3.483920 -1.020381 -0.105937 5 6 0 -1.388517 -0.597978 0.139428 6 1 0 -1.265825 -1.354721 0.918515 7 6 0 -0.108205 -0.480367 -0.674153 8 1 0 -0.264674 0.217271 -1.496960 9 1 0 0.108194 -1.458594 -1.109985 10 6 0 1.083171 -0.020355 0.141979 11 1 0 0.945647 1.001684 0.488803 12 6 0 1.469697 -0.930645 1.283320 13 1 0 1.576669 -1.960867 0.941301 14 1 0 0.707586 -0.892563 2.060928 15 1 0 2.411924 -0.599144 1.715013 16 8 0 -1.616707 0.561069 0.940245 17 8 0 -1.714797 1.688155 0.052007 18 1 0 -2.625856 1.947369 0.219170 19 8 0 2.181393 0.025099 -0.829498 20 8 0 3.199612 0.691519 -0.361983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090016 0.000000 3 H 1.765787 1.089096 0.000000 4 H 1.767985 1.089232 1.774198 0.000000 5 C 2.148433 1.515368 2.155736 2.151590 0.000000 6 H 2.493145 2.145758 3.055240 2.466014 1.093019 7 C 2.772321 2.522794 2.774376 3.465535 1.521494 8 H 3.037804 2.710135 2.512135 3.718907 2.146024 9 H 2.575824 2.772684 3.148460 3.755452 2.131158 10 C 4.207552 3.882066 4.161996 4.681862 2.538286 11 H 4.764824 4.210313 4.348384 4.905458 2.851193 12 C 4.731613 4.525428 5.097057 5.145523 3.096538 13 H 4.550500 4.598172 5.265353 5.252693 3.360475 14 H 4.647684 4.312625 4.998827 4.720208 2.858774 15 H 5.806765 5.572034 6.082597 6.185004 4.114100 16 O 3.371627 2.441414 2.774327 2.661196 1.427154 17 O 3.870847 2.877011 2.628988 3.238968 2.310954 18 H 4.110233 3.038615 2.727961 3.106366 2.831281 19 O 5.009174 4.867653 4.973870 5.806233 3.751173 20 O 6.253370 6.024372 6.112034 6.904039 4.792195 6 7 8 9 10 6 H 0.000000 7 C 2.154338 0.000000 8 H 3.050899 1.090043 0.000000 9 H 2.452250 1.092568 1.759916 0.000000 10 C 2.810930 1.515605 2.135246 2.141618 0.000000 11 H 3.260047 2.158597 2.454268 3.051297 1.088009 12 C 2.792133 2.554257 3.472134 2.803628 1.510195 13 H 2.906494 2.764122 3.752326 2.572250 2.155932 14 H 2.326596 2.883763 3.851700 3.276332 2.141069 15 H 3.838118 3.474661 4.259986 3.745189 2.138929 16 O 1.947779 2.442632 2.808231 3.355259 2.874827 17 O 3.195545 2.794805 2.581793 3.817794 3.279593 18 H 3.639033 3.609777 3.393158 4.565332 4.199378 19 O 4.103994 2.349869 2.542770 2.564795 1.466944 20 O 5.076111 3.523126 3.676188 3.839187 2.289118 11 12 13 14 15 11 H 0.000000 12 C 2.154015 0.000000 13 H 3.062621 1.090769 0.000000 14 H 2.473140 1.089467 1.774864 0.000000 15 H 2.493233 1.088138 1.774984 1.763667 0.000000 16 O 2.638863 3.445113 4.069129 2.961641 4.263359 17 O 2.782085 4.302935 4.993992 4.069866 5.002715 18 H 3.704410 5.117512 5.784202 4.750696 5.839649 19 O 2.053948 2.425687 2.728641 3.371761 2.630087 20 O 2.429073 2.886355 3.371593 3.819687 2.569080 16 17 18 19 20 16 O 0.000000 17 O 1.438371 0.000000 18 H 1.860149 0.961854 0.000000 19 O 4.224313 4.327020 5.282468 0.000000 20 O 4.990966 5.031509 5.987568 1.303631 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428357 -1.894562 -1.225227 2 6 0 -2.589112 -0.937855 -0.728231 3 1 0 -2.744309 -0.178012 -1.492877 4 1 0 -3.486263 -1.014412 -0.115300 5 6 0 -1.391068 -0.592774 0.133134 6 1 0 -1.270276 -1.348067 0.913924 7 6 0 -0.109177 -0.477511 -0.678294 8 1 0 -0.263701 0.218612 -1.502750 9 1 0 0.107446 -1.456716 -1.111813 10 6 0 1.080955 -0.016614 0.139152 11 1 0 0.943397 1.006182 0.483724 12 6 0 1.464817 -0.924902 1.282984 13 1 0 1.571809 -1.955853 0.943175 14 1 0 0.701286 -0.884850 2.059098 15 1 0 2.406439 -0.593118 1.715779 16 8 0 -1.620054 0.567970 0.931262 17 8 0 -1.715821 1.693378 0.040646 18 1 0 -2.627033 1.953457 0.205610 19 8 0 2.181006 0.026292 -0.830369 20 8 0 3.198752 0.693019 -0.362265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8071192 0.8539544 0.8132621 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 497.8902534805 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 = 497.8779268584 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.97D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000107 0.000443 0.001259 Ang= -0.15 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) = -497.865681822 A.U. after 17 cycles NFock= 17 Conv=0.35D-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 -0.000262161 0.000189707 -0.000126473 2 6 -0.000700648 -0.000872740 0.000122742 3 1 -0.000007905 -0.000232774 -0.000236245 4 1 -0.000319056 -0.000182524 -0.000181901 5 6 -0.000490320 0.000225757 0.002305939 6 1 -0.000006568 -0.000704799 -0.000798193 7 6 -0.000388799 -0.000618592 0.000265992 8 1 -0.000163594 -0.000282216 -0.000035209 9 1 0.000210159 0.000106045 -0.000083397 10 6 0.001789964 -0.001176703 -0.003829803 11 1 0.000016020 0.000167856 -0.000048672 12 6 -0.000021337 -0.000073321 0.001052261 13 1 -0.000039164 -0.000100269 0.000045708 14 1 0.000428288 -0.000015768 0.000085079 15 1 -0.000080714 -0.000203494 0.000196650 16 8 0.001306988 0.002945428 -0.005493094 17 8 -0.002373245 -0.002509695 0.006159734 18 1 0.000558910 0.001774822 -0.001714336 19 8 0.002147070 0.003612570 0.005115274 20 8 -0.001603887 -0.002049288 -0.002802058 ------------------------------------------------------------------- Cartesian Forces: Max 0.006159734 RMS 0.001756689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006951851 RMS 0.001206243 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-03 DEPred=-1.95D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 4.9964D-01 Trust test= 9.61D-01 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00386 0.00407 0.00468 0.00479 Eigenvalues --- 0.00609 0.01157 0.03486 0.03802 0.03858 Eigenvalues --- 0.04570 0.04852 0.05042 0.05626 0.05663 Eigenvalues --- 0.05715 0.05832 0.07655 0.07934 0.08410 Eigenvalues --- 0.12265 0.15662 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16162 0.16834 0.17378 Eigenvalues --- 0.19086 0.20379 0.22089 0.23797 0.25054 Eigenvalues --- 0.29152 0.29614 0.29993 0.31124 0.33876 Eigenvalues --- 0.33909 0.34038 0.34118 0.34144 0.34195 Eigenvalues --- 0.34243 0.34268 0.34340 0.34495 0.35270 Eigenvalues --- 0.36336 0.41799 0.52686 0.58751 RFO step: Lambda=-5.94922879D-04 EMin= 3.06911417D-03 Quartic linear search produced a step of -0.02956. Iteration 1 RMS(Cart)= 0.01912581 RMS(Int)= 0.00024010 Iteration 2 RMS(Cart)= 0.00025526 RMS(Int)= 0.00001048 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05983 -0.00015 0.00035 -0.00259 -0.00224 2.05759 R2 2.05809 0.00000 0.00031 -0.00193 -0.00162 2.05647 R3 2.05835 0.00017 0.00036 -0.00173 -0.00138 2.05697 R4 2.86363 0.00151 0.00066 0.00081 0.00146 2.86510 R5 2.06551 -0.00008 0.00029 -0.00206 -0.00177 2.06374 R6 2.87521 0.00190 0.00074 0.00173 0.00247 2.87767 R7 2.69693 0.00129 0.00074 -0.00148 -0.00074 2.69619 R8 2.05988 -0.00013 0.00030 -0.00226 -0.00196 2.05792 R9 2.06465 -0.00002 0.00032 -0.00204 -0.00172 2.06293 R10 2.86408 0.00202 0.00073 0.00204 0.00277 2.86685 R11 2.05604 0.00014 0.00025 -0.00119 -0.00093 2.05511 R12 2.85386 0.00135 0.00065 0.00030 0.00094 2.85480 R13 2.77212 -0.00108 0.00083 -0.00824 -0.00741 2.76471 R14 2.06125 0.00008 0.00034 -0.00188 -0.00155 2.05971 R15 2.05879 -0.00024 0.00031 -0.00264 -0.00233 2.05647 R16 2.05628 -0.00005 0.00033 -0.00221 -0.00188 2.05440 R17 2.71813 -0.00320 0.00139 -0.01717 -0.01578 2.70235 R18 1.81764 -0.00035 0.00065 -0.00472 -0.00407 1.81357 R19 2.46351 -0.00330 0.00101 -0.01153 -0.01052 2.45299 A1 1.88941 -0.00035 -0.00009 -0.00276 -0.00285 1.88656 A2 1.89268 -0.00035 -0.00014 -0.00103 -0.00117 1.89152 A3 1.92032 0.00027 0.00011 0.00043 0.00053 1.92085 A4 1.90366 -0.00020 -0.00010 0.00041 0.00031 1.90397 A5 1.93143 0.00014 0.00016 -0.00028 -0.00012 1.93131 A6 1.92551 0.00046 0.00005 0.00310 0.00315 1.92866 A7 1.91352 -0.00037 -0.00014 -0.00840 -0.00858 1.90495 A8 1.96081 0.00016 0.00021 0.00045 0.00061 1.96142 A9 1.95654 -0.00013 0.00009 0.00330 0.00337 1.95990 A10 1.91793 -0.00040 -0.00002 -0.00780 -0.00786 1.91007 A11 1.75205 0.00019 -0.00029 0.00489 0.00464 1.75669 A12 1.95176 0.00050 0.00008 0.00718 0.00725 1.95901 A13 1.90955 -0.00070 -0.00010 -0.00217 -0.00228 1.90727 A14 1.88679 -0.00040 0.00002 -0.00090 -0.00088 1.88591 A15 1.97903 0.00192 0.00036 0.00732 0.00768 1.98671 A16 1.87586 0.00021 -0.00017 -0.00206 -0.00223 1.87362 A17 1.90186 -0.00039 -0.00009 0.00019 0.00010 1.90197 A18 1.90802 -0.00070 -0.00006 -0.00286 -0.00293 1.90509 A19 1.93629 -0.00020 0.00000 -0.00309 -0.00309 1.93320 A20 2.00999 -0.00004 0.00031 -0.00019 0.00010 2.01008 A21 1.81449 0.00074 -0.00007 0.00812 0.00804 1.82253 A22 1.93655 0.00001 0.00002 -0.00354 -0.00352 1.93303 A23 1.85108 -0.00030 -0.00022 -0.00310 -0.00331 1.84777 A24 1.90452 -0.00020 -0.00010 0.00246 0.00233 1.90685 A25 1.93631 -0.00002 0.00014 -0.00081 -0.00067 1.93564 A26 1.91698 0.00033 0.00013 0.00111 0.00124 1.91823 A27 1.91540 0.00033 0.00005 0.00149 0.00154 1.91694 A28 1.90225 -0.00013 -0.00008 -0.00005 -0.00013 1.90212 A29 1.90415 -0.00015 -0.00015 0.00014 -0.00001 1.90414 A30 1.88800 -0.00037 -0.00011 -0.00192 -0.00203 1.88597 A31 1.87630 0.00695 0.00036 0.02467 0.02502 1.90132 A32 1.74005 0.00455 0.00012 0.02675 0.02687 1.76692 A33 1.94237 0.00473 0.00044 0.01553 0.01598 1.95835 D1 -1.08627 0.00015 -0.00006 0.00841 0.00833 -1.07793 D2 1.05166 -0.00051 -0.00005 -0.00727 -0.00731 1.04435 D3 -3.01620 0.00020 0.00031 0.00553 0.00585 -3.01035 D4 3.10968 0.00033 -0.00012 0.01174 0.01161 3.12129 D5 -1.03557 -0.00033 -0.00011 -0.00394 -0.00404 -1.03961 D6 1.17975 0.00038 0.00026 0.00886 0.00912 1.18887 D7 1.00129 0.00018 -0.00014 0.00936 0.00921 1.01050 D8 3.13922 -0.00048 -0.00013 -0.00632 -0.00643 3.13278 D9 -0.92864 0.00023 0.00024 0.00648 0.00673 -0.92192 D10 0.92799 0.00008 0.00018 -0.00688 -0.00670 0.92129 D11 -1.10983 0.00044 0.00042 -0.00274 -0.00232 -1.11216 D12 3.05490 0.00037 0.00025 -0.00321 -0.00296 3.05194 D13 3.06343 -0.00057 0.00013 -0.02292 -0.02278 3.04064 D14 1.02560 -0.00021 0.00037 -0.01878 -0.01840 1.00720 D15 -1.09285 -0.00028 0.00020 -0.01925 -0.01905 -1.11189 D16 -1.28989 -0.00029 -0.00019 -0.01758 -0.01778 -1.30767 D17 2.95547 0.00007 0.00005 -0.01344 -0.01340 2.94207 D18 0.83702 0.00000 -0.00012 -0.01391 -0.01404 0.82298 D19 -1.17633 -0.00024 -0.00018 -0.00073 -0.00092 -1.17725 D20 3.07692 0.00013 0.00011 0.00496 0.00508 3.08200 D21 1.04385 0.00028 0.00026 0.00840 0.00866 1.05251 D22 -1.15519 0.00008 0.00025 -0.00580 -0.00556 -1.16075 D23 1.06272 -0.00011 0.00055 -0.01357 -0.01303 1.04968 D24 -3.13789 0.00012 0.00054 -0.00514 -0.00459 3.14070 D25 0.97601 0.00019 0.00032 -0.00350 -0.00318 0.97283 D26 -3.08927 0.00000 0.00061 -0.01127 -0.01066 -3.09993 D27 -1.00669 0.00023 0.00060 -0.00283 -0.00221 -1.00891 D28 3.02150 -0.00019 0.00003 -0.00748 -0.00745 3.01405 D29 -1.04378 -0.00038 0.00032 -0.01525 -0.01493 -1.05871 D30 1.03880 -0.00014 0.00032 -0.00681 -0.00649 1.03231 D31 0.89249 0.00031 -0.00004 -0.00335 -0.00339 0.88910 D32 -1.21170 0.00027 -0.00012 -0.00349 -0.00361 -1.21532 D33 2.99802 0.00033 -0.00010 -0.00272 -0.00282 2.99520 D34 3.11026 0.00002 0.00024 -0.01089 -0.01065 3.09962 D35 1.00607 -0.00002 0.00016 -0.01104 -0.01087 0.99520 D36 -1.06739 0.00003 0.00018 -0.01027 -0.01008 -1.07748 D37 -1.13951 -0.00046 -0.00007 -0.01524 -0.01531 -1.15481 D38 3.03949 -0.00050 -0.00015 -0.01538 -0.01553 3.02395 D39 0.96602 -0.00045 -0.00013 -0.01461 -0.01474 0.95128 D40 2.88507 -0.00006 -0.00049 0.00570 0.00519 2.89026 D41 0.84211 -0.00004 -0.00037 0.00683 0.00647 0.84858 D42 -1.24503 0.00021 -0.00022 0.01146 0.01126 -1.23377 D43 2.03059 -0.00002 0.00353 -0.03191 -0.02839 2.00221 Item Value Threshold Converged? Maximum Force 0.006952 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.096700 0.001800 NO RMS Displacement 0.019122 0.001200 NO Predicted change in Energy=-3.003550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.425925 -1.894737 -1.232762 2 6 0 -2.588565 -0.942726 -0.729994 3 1 0 -2.744261 -0.180797 -1.491233 4 1 0 -3.486533 -1.025609 -0.120385 5 6 0 -1.390457 -0.599270 0.133293 6 1 0 -1.269459 -1.367468 0.900025 7 6 0 -0.105969 -0.484815 -0.676588 8 1 0 -0.262600 0.206435 -1.503374 9 1 0 0.110651 -1.464116 -1.107583 10 6 0 1.090233 -0.021901 0.133547 11 1 0 0.955233 1.003818 0.468756 12 6 0 1.468610 -0.917548 1.289766 13 1 0 1.563170 -1.953512 0.964454 14 1 0 0.709996 -0.858651 2.067771 15 1 0 2.414018 -0.590685 1.715494 16 8 0 -1.620751 0.550535 0.946048 17 8 0 -1.727672 1.700796 0.103178 18 1 0 -2.642329 1.953443 0.246703 19 8 0 2.190953 0.013561 -0.829568 20 8 0 3.216516 0.669123 -0.378535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088831 0.000000 3 H 1.762310 1.088237 0.000000 4 H 1.765689 1.088503 1.773104 0.000000 5 C 2.148612 1.516143 2.155688 2.153985 0.000000 6 H 2.482782 2.139489 3.049811 2.464452 1.092084 7 C 2.771174 2.525039 2.777888 3.468435 1.522799 8 H 3.027892 2.707176 2.511721 3.718109 2.144738 9 H 2.575911 2.774922 3.153509 3.755873 2.130976 10 C 4.211612 3.889367 4.167554 4.692408 2.546994 11 H 4.767496 4.217172 4.350992 4.918836 2.860889 12 C 4.741882 4.532189 5.101475 5.153023 3.100483 13 H 4.554568 4.596711 5.265632 5.247607 3.353910 14 H 4.669153 4.326091 5.005785 4.735690 2.867296 15 H 5.815309 5.579444 6.087607 6.194846 4.120372 16 O 3.372666 2.444506 2.781629 2.665080 1.426765 17 O 3.898737 2.902330 2.667582 3.252208 2.324849 18 H 4.128455 3.056897 2.754232 3.118041 2.845415 19 O 5.011959 4.875264 4.983164 5.815210 3.758878 20 O 6.256214 6.034944 6.123016 6.918787 4.805724 6 7 8 9 10 6 H 0.000000 7 C 2.149069 0.000000 8 H 3.044218 1.089006 0.000000 9 H 2.438141 1.091656 1.756903 0.000000 10 C 2.822443 1.517071 2.135838 2.140086 0.000000 11 H 3.279976 2.157311 2.451170 3.047764 1.087515 12 C 2.802025 2.555994 3.473047 2.808927 1.510694 13 H 2.893334 2.763352 3.753529 2.577335 2.155272 14 H 2.353883 2.887396 3.851419 3.287655 2.141484 15 H 3.851803 3.476147 4.261549 3.746752 2.139738 16 O 1.950452 2.449380 2.821816 3.357674 2.887433 17 O 3.202994 2.831051 2.638287 3.855132 3.302907 18 H 3.652404 3.637402 3.431897 4.592679 4.224548 19 O 4.107698 2.355341 2.551693 2.566804 1.463022 20 O 5.089832 3.529774 3.685592 3.837788 2.293648 11 12 13 14 15 11 H 0.000000 12 C 2.151571 0.000000 13 H 3.059592 1.089950 0.000000 14 H 2.466937 1.088235 1.773115 0.000000 15 H 2.494965 1.087143 1.773500 1.760567 0.000000 16 O 2.658753 3.437668 4.050672 2.945581 4.263074 17 O 2.795962 4.298829 4.992534 4.043837 5.000405 18 H 3.727406 5.121562 5.784953 4.739435 5.847785 19 O 2.047745 2.424937 2.735325 3.368763 2.625303 20 O 2.437893 2.890662 3.378666 3.821145 2.572173 16 17 18 19 20 16 O 0.000000 17 O 1.430021 0.000000 18 H 1.871057 0.959702 0.000000 19 O 4.239132 4.367196 5.318094 0.000000 20 O 5.016745 5.073597 6.030461 1.298064 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.416067 -1.976208 -1.122620 2 6 0 -2.584484 -0.992364 -0.687603 3 1 0 -2.737200 -0.285096 -1.500444 4 1 0 -3.486195 -1.035860 -0.079438 5 6 0 -1.392945 -0.586657 0.157576 6 1 0 -1.274945 -1.299908 0.976110 7 6 0 -0.103497 -0.524258 -0.650105 8 1 0 -0.256535 0.107986 -1.523478 9 1 0 0.118499 -1.530224 -1.011301 10 6 0 1.086168 -0.003039 0.133816 11 1 0 0.946294 1.042893 0.396779 12 6 0 1.459330 -0.815851 1.351307 13 1 0 1.558728 -1.871447 1.098667 14 1 0 0.695498 -0.705890 2.118591 15 1 0 2.401077 -0.457576 1.759513 16 8 0 -1.631557 0.615631 0.887799 17 8 0 -1.735983 1.704842 -0.032894 18 1 0 -2.652218 1.963961 0.087105 19 8 0 2.193061 -0.030552 -0.822461 20 8 0 3.213933 0.657627 -0.411123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7977154 0.8477076 0.8082600 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 497.2525493677 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 = 497.2402245871 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.01D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999504 0.031458 0.001172 -0.000888 Ang= 3.61 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) = -497.865938305 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000024094 -0.000524856 -0.000394831 2 6 0.000052393 0.000207445 -0.000110819 3 1 -0.000284152 0.000486117 -0.000658935 4 1 -0.000469815 -0.000037040 0.000324678 5 6 -0.000114099 0.000203068 0.000708438 6 1 -0.000010410 0.000004377 0.000683592 7 6 0.000099066 0.000367632 -0.000225147 8 1 -0.000016815 0.000508433 -0.000693521 9 1 0.000089923 -0.000535828 -0.000339841 10 6 0.000587393 0.000438546 -0.000416621 11 1 -0.000302912 0.000700358 0.000397900 12 6 -0.000152457 -0.000191441 0.000359304 13 1 0.000111173 -0.000694798 -0.000066410 14 1 -0.000402120 0.000044664 0.000410860 15 1 0.000571612 0.000102766 0.000233552 16 8 0.000025739 0.000767934 0.000005311 17 8 0.002332376 -0.001775545 -0.000029259 18 1 -0.001929159 0.000125342 0.000204654 19 8 -0.000886776 -0.000668077 -0.000790300 20 8 0.000674945 0.000470903 0.000397396 ------------------------------------------------------------------- Cartesian Forces: Max 0.002332376 RMS 0.000611805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002256038 RMS 0.000480815 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.56D-04 DEPred=-3.00D-04 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 8.88D-02 DXNew= 8.4030D-01 2.6634D-01 Trust test= 8.54D-01 RLast= 8.88D-02 DXMaxT set to 5.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00383 0.00407 0.00430 0.00481 Eigenvalues --- 0.00609 0.01160 0.03440 0.03790 0.03951 Eigenvalues --- 0.04642 0.04835 0.05049 0.05609 0.05660 Eigenvalues --- 0.05709 0.05821 0.07610 0.07920 0.08487 Eigenvalues --- 0.12327 0.15628 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16033 0.16075 0.17049 0.17514 Eigenvalues --- 0.19189 0.20454 0.22120 0.24374 0.26608 Eigenvalues --- 0.29086 0.29593 0.29832 0.30633 0.33878 Eigenvalues --- 0.33916 0.34054 0.34123 0.34155 0.34216 Eigenvalues --- 0.34254 0.34334 0.34454 0.34611 0.36230 Eigenvalues --- 0.36526 0.42584 0.54137 0.59806 RFO step: Lambda=-1.03126910D-04 EMin= 3.07799065D-03 Quartic linear search produced a step of -0.12566. Iteration 1 RMS(Cart)= 0.01912379 RMS(Int)= 0.00101651 Iteration 2 RMS(Cart)= 0.00100291 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00064 0.00028 0.00103 0.00131 2.05890 R2 2.05647 0.00084 0.00020 0.00170 0.00190 2.05837 R3 2.05697 0.00057 0.00017 0.00110 0.00127 2.05824 R4 2.86510 0.00098 -0.00018 0.00342 0.00323 2.86833 R5 2.06374 0.00048 0.00022 0.00074 0.00096 2.06470 R6 2.87767 0.00074 -0.00031 0.00308 0.00277 2.88044 R7 2.69619 -0.00068 0.00009 -0.00157 -0.00148 2.69472 R8 2.05792 0.00085 0.00025 0.00162 0.00187 2.05979 R9 2.06293 0.00063 0.00022 0.00116 0.00137 2.06430 R10 2.86685 0.00050 -0.00035 0.00242 0.00207 2.86892 R11 2.05511 0.00082 0.00012 0.00182 0.00194 2.05704 R12 2.85480 0.00119 -0.00012 0.00380 0.00368 2.85848 R13 2.76471 0.00009 0.00093 -0.00183 -0.00089 2.76382 R14 2.05971 0.00069 0.00019 0.00135 0.00155 2.06125 R15 2.05647 0.00058 0.00029 0.00082 0.00111 2.05758 R16 2.05440 0.00062 0.00024 0.00106 0.00129 2.05570 R17 2.70235 -0.00146 0.00198 -0.00791 -0.00593 2.69642 R18 1.81357 0.00190 0.00051 0.00203 0.00254 1.81611 R19 2.45299 0.00091 0.00132 -0.00168 -0.00035 2.45263 A1 1.88656 -0.00018 0.00036 -0.00173 -0.00137 1.88519 A2 1.89152 -0.00003 0.00015 -0.00063 -0.00049 1.89103 A3 1.92085 0.00012 -0.00007 0.00083 0.00076 1.92161 A4 1.90397 -0.00011 -0.00004 -0.00053 -0.00057 1.90340 A5 1.93131 0.00027 0.00001 0.00152 0.00154 1.93285 A6 1.92866 -0.00008 -0.00040 0.00043 0.00004 1.92870 A7 1.90495 0.00018 0.00108 0.00096 0.00204 1.90699 A8 1.96142 -0.00024 -0.00008 -0.00127 -0.00134 1.96008 A9 1.95990 0.00012 -0.00042 -0.00039 -0.00082 1.95909 A10 1.91007 0.00026 0.00099 0.00149 0.00248 1.91255 A11 1.75669 -0.00013 -0.00058 0.00006 -0.00052 1.75617 A12 1.95901 -0.00015 -0.00091 -0.00055 -0.00146 1.95755 A13 1.90727 0.00019 0.00029 0.00069 0.00098 1.90825 A14 1.88591 0.00005 0.00011 -0.00039 -0.00028 1.88563 A15 1.98671 -0.00029 -0.00097 0.00126 0.00029 1.98700 A16 1.87362 -0.00009 0.00028 -0.00126 -0.00098 1.87265 A17 1.90197 0.00003 -0.00001 0.00016 0.00015 1.90211 A18 1.90509 0.00012 0.00037 -0.00062 -0.00025 1.90484 A19 1.93320 0.00006 0.00039 -0.00121 -0.00082 1.93238 A20 2.01008 0.00002 -0.00001 -0.00048 -0.00049 2.00959 A21 1.82253 -0.00039 -0.00101 0.00013 -0.00088 1.82165 A22 1.93303 -0.00013 0.00044 -0.00158 -0.00114 1.93189 A23 1.84777 0.00014 0.00042 0.00137 0.00178 1.84955 A24 1.90685 0.00030 -0.00029 0.00216 0.00187 1.90873 A25 1.93564 0.00021 0.00008 0.00100 0.00109 1.93673 A26 1.91823 -0.00006 -0.00016 0.00010 -0.00005 1.91817 A27 1.91694 0.00004 -0.00019 0.00064 0.00045 1.91739 A28 1.90212 -0.00007 0.00002 -0.00032 -0.00031 1.90182 A29 1.90414 -0.00013 0.00000 -0.00077 -0.00077 1.90337 A30 1.88597 0.00000 0.00026 -0.00071 -0.00046 1.88551 A31 1.90132 -0.00226 -0.00314 -0.00028 -0.00343 1.89789 A32 1.76692 -0.00045 -0.00338 0.00558 0.00221 1.76912 A33 1.95835 -0.00023 -0.00201 0.00405 0.00204 1.96038 D1 -1.07793 -0.00010 -0.00105 -0.00207 -0.00312 -1.08105 D2 1.04435 0.00020 0.00092 -0.00035 0.00056 1.04491 D3 -3.01035 -0.00010 -0.00073 -0.00249 -0.00323 -3.01358 D4 3.12129 -0.00012 -0.00146 -0.00142 -0.00288 3.11842 D5 -1.03961 0.00018 0.00051 0.00030 0.00080 -1.03881 D6 1.18887 -0.00012 -0.00115 -0.00184 -0.00299 1.18589 D7 1.01050 -0.00012 -0.00116 -0.00205 -0.00321 1.00729 D8 3.13278 0.00018 0.00081 -0.00034 0.00047 3.13326 D9 -0.92192 -0.00012 -0.00085 -0.00247 -0.00332 -0.92524 D10 0.92129 -0.00011 0.00084 -0.00294 -0.00210 0.91919 D11 -1.11216 -0.00013 0.00029 -0.00160 -0.00131 -1.11346 D12 3.05194 -0.00013 0.00037 -0.00136 -0.00098 3.05096 D13 3.04064 0.00014 0.00286 -0.00152 0.00134 3.04198 D14 1.00720 0.00012 0.00231 -0.00018 0.00213 1.00933 D15 -1.11189 0.00012 0.00239 0.00006 0.00245 -1.10944 D16 -1.30767 0.00005 0.00223 -0.00089 0.00135 -1.30632 D17 2.94207 0.00003 0.00168 0.00046 0.00214 2.94421 D18 0.82298 0.00003 0.00176 0.00070 0.00246 0.82545 D19 -1.17725 0.00012 0.00012 -0.00201 -0.00189 -1.17914 D20 3.08200 -0.00006 -0.00064 -0.00299 -0.00363 3.07837 D21 1.05251 -0.00023 -0.00109 -0.00452 -0.00561 1.04690 D22 -1.16075 -0.00003 0.00070 -0.00569 -0.00499 -1.16574 D23 1.04968 -0.00013 0.00164 -0.00931 -0.00767 1.04201 D24 3.14070 -0.00002 0.00058 -0.00681 -0.00623 3.13447 D25 0.97283 0.00004 0.00040 -0.00382 -0.00342 0.96941 D26 -3.09993 -0.00006 0.00134 -0.00744 -0.00610 -3.10603 D27 -1.00891 0.00005 0.00028 -0.00494 -0.00466 -1.01357 D28 3.01405 0.00002 0.00094 -0.00559 -0.00465 3.00940 D29 -1.05871 -0.00008 0.00188 -0.00921 -0.00733 -1.06604 D30 1.03231 0.00003 0.00082 -0.00670 -0.00589 1.02642 D31 0.88910 -0.00009 0.00043 -0.00400 -0.00357 0.88553 D32 -1.21532 -0.00011 0.00045 -0.00431 -0.00386 -1.21918 D33 2.99520 -0.00010 0.00035 -0.00390 -0.00354 2.99166 D34 3.09962 -0.00010 0.00134 -0.00743 -0.00609 3.09353 D35 0.99520 -0.00012 0.00137 -0.00774 -0.00638 0.98882 D36 -1.07748 -0.00011 0.00127 -0.00732 -0.00606 -1.08353 D37 -1.15481 0.00017 0.00192 -0.00539 -0.00347 -1.15828 D38 3.02395 0.00016 0.00195 -0.00570 -0.00375 3.02020 D39 0.95128 0.00017 0.00185 -0.00529 -0.00343 0.94785 D40 2.89026 0.00000 -0.00065 0.00262 0.00197 2.89223 D41 0.84858 0.00005 -0.00081 0.00333 0.00252 0.85110 D42 -1.23377 -0.00004 -0.00141 0.00330 0.00188 -1.23189 D43 2.00221 -0.00056 0.00357 -0.11149 -0.10792 1.89429 Item Value Threshold Converged? Maximum Force 0.002256 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.122436 0.001800 NO RMS Displacement 0.019287 0.001200 NO Predicted change in Energy=-5.727057D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.430607 -1.882603 -1.235617 2 6 0 -2.591012 -0.933891 -0.724462 3 1 0 -2.749317 -0.166278 -1.480875 4 1 0 -3.488239 -1.021195 -0.113181 5 6 0 -1.389477 -0.597332 0.139787 6 1 0 -1.267245 -1.369116 0.903441 7 6 0 -0.106663 -0.476787 -0.674608 8 1 0 -0.265819 0.219915 -1.497630 9 1 0 0.108636 -1.453809 -1.113213 10 6 0 1.093469 -0.019134 0.134759 11 1 0 0.960968 1.006878 0.473380 12 6 0 1.469925 -0.919052 1.290835 13 1 0 1.556447 -1.956623 0.965667 14 1 0 0.714082 -0.854850 2.071934 15 1 0 2.419596 -0.599156 1.714109 16 8 0 -1.616825 0.548258 0.957932 17 8 0 -1.719119 1.697837 0.118885 18 1 0 -2.657532 1.895366 0.181913 19 8 0 2.191268 0.014424 -0.831036 20 8 0 3.222322 0.663024 -0.383009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089525 0.000000 3 H 1.762810 1.089243 0.000000 4 H 1.766486 1.089176 1.774113 0.000000 5 C 2.151188 1.517855 2.159055 2.156028 0.000000 6 H 2.488503 2.142860 3.054230 2.467263 1.092592 7 C 2.773403 2.526543 2.780307 3.470827 1.524265 8 H 3.029115 2.708427 2.513402 3.720356 2.147472 9 H 2.578100 2.776605 3.156074 3.758288 2.132582 10 C 4.215394 3.892356 4.171202 4.696557 2.549384 11 H 4.772059 4.221133 4.354495 4.924691 2.865199 12 C 4.746107 4.533525 5.104023 5.154133 3.099128 13 H 4.554967 4.593901 5.265976 5.242881 3.347867 14 H 4.678166 4.330095 5.009164 4.739399 2.867833 15 H 5.820015 5.582550 6.092041 6.198356 4.121593 16 O 3.373867 2.444638 2.782244 2.666956 1.425982 17 O 3.893640 2.897830 2.663731 3.252195 2.318814 18 H 4.041527 2.971638 2.650220 3.046881 2.797013 19 O 5.012396 4.876562 4.986414 5.817613 3.760117 20 O 6.258016 6.038342 6.128094 6.923947 4.809419 6 7 8 9 10 6 H 0.000000 7 C 2.152542 0.000000 8 H 3.048444 1.089995 0.000000 9 H 2.442768 1.092383 1.757653 0.000000 10 C 2.826002 1.518168 2.137639 2.141406 0.000000 11 H 3.285610 2.158466 2.451367 3.049382 1.088541 12 C 2.800845 2.558162 3.476433 2.813987 1.512641 13 H 2.884835 2.765203 3.758430 2.582774 2.158383 14 H 2.357011 2.891375 3.854493 3.297042 2.143596 15 H 3.852637 3.478926 4.265864 3.750296 2.142285 16 O 1.949743 2.448774 2.821845 3.357846 2.888813 17 O 3.197799 2.821105 2.628584 3.845988 3.295283 18 H 3.620821 3.587154 3.368723 4.532771 4.211596 19 O 4.109003 2.355046 2.554183 2.563725 1.462549 20 O 5.093207 3.530771 3.688611 3.835261 2.294655 11 12 13 14 15 11 H 0.000000 12 C 2.153247 0.000000 13 H 3.062560 1.090767 0.000000 14 H 2.466243 1.088824 1.774066 0.000000 15 H 2.499269 1.087827 1.774234 1.761305 0.000000 16 O 2.662732 3.433926 4.042789 2.939871 4.263925 17 O 2.790333 4.288540 4.980105 4.031263 4.994985 18 H 3.737366 5.117280 5.762786 4.743801 5.860673 19 O 2.049416 2.427766 2.741562 3.371195 2.627999 20 O 2.442409 2.894065 3.384763 3.823867 2.575922 16 17 18 19 20 16 O 0.000000 17 O 1.426884 0.000000 18 H 1.870823 0.961045 0.000000 19 O 4.241104 4.362036 5.298572 0.000000 20 O 5.022812 5.073517 6.034110 1.297877 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.420260 -1.959675 -1.143709 2 6 0 -2.587476 -0.980785 -0.695515 3 1 0 -2.741492 -0.263536 -1.500675 4 1 0 -3.489556 -1.031762 -0.087273 5 6 0 -1.394126 -0.585897 0.155287 6 1 0 -1.276232 -1.306962 0.967644 7 6 0 -0.104862 -0.513479 -0.654613 8 1 0 -0.258981 0.128749 -1.521723 9 1 0 0.116713 -1.515813 -1.028152 10 6 0 1.087220 -0.001252 0.133675 11 1 0 0.949147 1.043854 0.404987 12 6 0 1.456384 -0.824323 1.347905 13 1 0 1.548399 -1.880253 1.090381 14 1 0 0.693856 -0.712810 2.117095 15 1 0 2.401618 -0.475020 1.757648 16 8 0 -1.631380 0.608851 0.896714 17 8 0 -1.729715 1.702189 -0.014844 18 1 0 -2.669147 1.900334 0.027755 19 8 0 2.192977 -0.025901 -0.823270 20 8 0 3.218505 0.653276 -0.409151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8067791 0.8466676 0.8089080 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 497.3440646900 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 = 497.3316900857 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003558 0.000057 0.000461 Ang= -0.41 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) = -497.865977874 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011359 -0.000067688 -0.000143036 2 6 0.000147521 0.000046775 0.000157305 3 1 -0.000008155 0.000066514 -0.000315734 4 1 -0.000143238 -0.000048132 0.000153630 5 6 0.000571578 -0.000568717 0.000235061 6 1 -0.000008843 -0.000129300 0.000032919 7 6 0.000022028 -0.000086421 -0.000272223 8 1 0.000019194 0.000083963 -0.000039777 9 1 0.000055629 -0.000164311 -0.000068538 10 6 0.000068560 0.000324710 0.000372698 11 1 -0.000052958 0.000113475 0.000141270 12 6 -0.000059787 -0.000066773 -0.000050813 13 1 0.000031881 -0.000145058 -0.000027861 14 1 -0.000173688 0.000071437 0.000063504 15 1 0.000183097 0.000065233 -0.000010516 16 8 -0.000044514 0.000422820 -0.000174220 17 8 0.000491640 -0.000140858 0.000237359 18 1 -0.000761682 0.000524606 0.000013498 19 8 -0.000994020 -0.000875013 -0.000952916 20 8 0.000667114 0.000572737 0.000648389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994020 RMS 0.000334383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129864 RMS 0.000242274 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.96D-05 DEPred=-5.73D-05 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.4030D-01 3.3480D-01 Trust test= 6.91D-01 RLast= 1.12D-01 DXMaxT set to 5.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00308 0.00376 0.00407 0.00470 0.00603 Eigenvalues --- 0.00639 0.01165 0.03433 0.03787 0.03952 Eigenvalues --- 0.04638 0.04838 0.05053 0.05599 0.05651 Eigenvalues --- 0.05700 0.05818 0.07611 0.07907 0.08489 Eigenvalues --- 0.12325 0.14525 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16084 0.17042 0.17474 Eigenvalues --- 0.19224 0.20336 0.22173 0.25099 0.26525 Eigenvalues --- 0.29183 0.29711 0.30080 0.31646 0.33877 Eigenvalues --- 0.33894 0.34044 0.34119 0.34141 0.34227 Eigenvalues --- 0.34260 0.34322 0.34385 0.34585 0.35121 Eigenvalues --- 0.36228 0.44328 0.52625 0.60112 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.87169472D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75619 0.24381 Iteration 1 RMS(Cart)= 0.00672197 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00010641 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 0.00012 -0.00032 0.00077 0.00045 2.05936 R2 2.05837 0.00027 -0.00046 0.00126 0.00079 2.05916 R3 2.05824 0.00021 -0.00031 0.00089 0.00058 2.05883 R4 2.86833 0.00010 -0.00079 0.00126 0.00047 2.86880 R5 2.06470 0.00011 -0.00023 0.00061 0.00038 2.06508 R6 2.88044 -0.00010 -0.00068 0.00057 -0.00010 2.88034 R7 2.69472 0.00074 0.00036 0.00073 0.00109 2.69580 R8 2.05979 0.00008 -0.00046 0.00088 0.00042 2.06022 R9 2.06430 0.00019 -0.00033 0.00091 0.00057 2.06488 R10 2.86892 -0.00014 -0.00051 0.00022 -0.00029 2.86863 R11 2.05704 0.00016 -0.00047 0.00102 0.00055 2.05759 R12 2.85848 0.00002 -0.00090 0.00126 0.00036 2.85884 R13 2.76382 -0.00005 0.00022 -0.00023 -0.00001 2.76381 R14 2.06125 0.00015 -0.00038 0.00088 0.00051 2.06176 R15 2.05758 0.00017 -0.00027 0.00080 0.00053 2.05811 R16 2.05570 0.00017 -0.00032 0.00086 0.00054 2.05624 R17 2.69642 0.00018 0.00145 -0.00131 0.00013 2.69655 R18 1.81611 0.00085 -0.00062 0.00213 0.00151 1.81762 R19 2.45263 0.00104 0.00009 0.00136 0.00144 2.45408 A1 1.88519 -0.00014 0.00033 -0.00133 -0.00099 1.88420 A2 1.89103 0.00000 0.00012 -0.00017 -0.00005 1.89098 A3 1.92161 0.00006 -0.00019 0.00032 0.00013 1.92174 A4 1.90340 0.00003 0.00014 0.00030 0.00044 1.90384 A5 1.93285 0.00011 -0.00037 0.00105 0.00067 1.93352 A6 1.92870 -0.00006 -0.00001 -0.00022 -0.00023 1.92847 A7 1.90699 0.00003 -0.00050 0.00091 0.00041 1.90740 A8 1.96008 -0.00016 0.00033 -0.00121 -0.00088 1.95920 A9 1.95909 0.00001 0.00020 -0.00046 -0.00026 1.95883 A10 1.91255 0.00003 -0.00060 0.00128 0.00068 1.91323 A11 1.75617 -0.00001 0.00013 0.00005 0.00018 1.75635 A12 1.95755 0.00013 0.00036 -0.00030 0.00005 1.95761 A13 1.90825 0.00013 -0.00024 0.00091 0.00067 1.90892 A14 1.88563 0.00010 0.00007 0.00021 0.00028 1.88592 A15 1.98700 -0.00033 -0.00007 -0.00142 -0.00149 1.98551 A16 1.87265 -0.00004 0.00024 0.00012 0.00036 1.87300 A17 1.90211 0.00007 -0.00004 0.00009 0.00006 1.90217 A18 1.90484 0.00009 0.00006 0.00017 0.00023 1.90507 A19 1.93238 0.00008 0.00020 0.00044 0.00064 1.93302 A20 2.00959 0.00003 0.00012 -0.00049 -0.00037 2.00922 A21 1.82165 -0.00024 0.00021 -0.00201 -0.00180 1.81985 A22 1.93189 -0.00008 0.00028 -0.00030 -0.00003 1.93187 A23 1.84955 0.00009 -0.00043 0.00184 0.00140 1.85095 A24 1.90873 0.00012 -0.00046 0.00067 0.00021 1.90894 A25 1.93673 0.00007 -0.00027 0.00070 0.00044 1.93716 A26 1.91817 -0.00013 0.00001 -0.00065 -0.00063 1.91754 A27 1.91739 -0.00008 -0.00011 -0.00028 -0.00039 1.91700 A28 1.90182 0.00004 0.00007 0.00015 0.00022 1.90204 A29 1.90337 0.00000 0.00019 -0.00029 -0.00010 1.90327 A30 1.88551 0.00010 0.00011 0.00036 0.00047 1.88598 A31 1.89789 0.00113 0.00084 0.00089 0.00173 1.89962 A32 1.76912 0.00056 -0.00054 0.00215 0.00161 1.77073 A33 1.96038 -0.00082 -0.00050 -0.00223 -0.00273 1.95765 D1 -1.08105 0.00001 0.00076 0.00028 0.00104 -1.08001 D2 1.04491 -0.00004 -0.00014 0.00173 0.00159 1.04651 D3 -3.01358 0.00000 0.00079 -0.00006 0.00072 -3.01285 D4 3.11842 0.00007 0.00070 0.00106 0.00176 3.12018 D5 -1.03881 0.00003 -0.00020 0.00252 0.00232 -1.03649 D6 1.18589 0.00007 0.00073 0.00072 0.00145 1.18734 D7 1.00729 0.00000 0.00078 0.00013 0.00092 1.00821 D8 3.13326 -0.00005 -0.00011 0.00159 0.00147 3.13473 D9 -0.92524 0.00000 0.00081 -0.00020 0.00061 -0.92463 D10 0.91919 0.00005 0.00051 0.00061 0.00112 0.92031 D11 -1.11346 -0.00003 0.00032 -0.00014 0.00018 -1.11328 D12 3.05096 0.00001 0.00024 0.00042 0.00066 3.05161 D13 3.04198 0.00000 -0.00033 0.00185 0.00152 3.04350 D14 1.00933 -0.00007 -0.00052 0.00110 0.00058 1.00991 D15 -1.10944 -0.00004 -0.00060 0.00166 0.00106 -1.10838 D16 -1.30632 0.00007 -0.00033 0.00248 0.00216 -1.30416 D17 2.94421 0.00000 -0.00052 0.00174 0.00122 2.94543 D18 0.82545 0.00003 -0.00060 0.00229 0.00169 0.82714 D19 -1.17914 0.00007 0.00046 0.00106 0.00152 -1.17762 D20 3.07837 0.00004 0.00089 0.00017 0.00106 3.07943 D21 1.04690 -0.00004 0.00137 -0.00121 0.00015 1.04705 D22 -1.16574 0.00000 0.00122 -0.00329 -0.00208 -1.16781 D23 1.04201 -0.00002 0.00187 -0.00373 -0.00186 1.04015 D24 3.13447 -0.00002 0.00152 -0.00456 -0.00304 3.13143 D25 0.96941 -0.00001 0.00083 -0.00303 -0.00220 0.96721 D26 -3.10603 -0.00003 0.00149 -0.00347 -0.00198 -3.10801 D27 -1.01357 -0.00003 0.00114 -0.00430 -0.00316 -1.01673 D28 3.00940 0.00003 0.00113 -0.00274 -0.00161 3.00779 D29 -1.06604 0.00001 0.00179 -0.00318 -0.00139 -1.06743 D30 1.02642 0.00001 0.00144 -0.00401 -0.00257 1.02385 D31 0.88553 -0.00009 0.00087 -0.00291 -0.00204 0.88349 D32 -1.21918 -0.00010 0.00094 -0.00312 -0.00218 -1.22135 D33 2.99166 -0.00010 0.00086 -0.00299 -0.00213 2.98952 D34 3.09353 -0.00002 0.00148 -0.00296 -0.00148 3.09205 D35 0.98882 -0.00003 0.00155 -0.00317 -0.00162 0.98720 D36 -1.08353 -0.00003 0.00148 -0.00305 -0.00157 -1.08511 D37 -1.15828 0.00011 0.00084 -0.00051 0.00034 -1.15794 D38 3.02020 0.00010 0.00091 -0.00072 0.00020 3.02040 D39 0.94785 0.00010 0.00084 -0.00059 0.00024 0.94809 D40 2.89223 0.00003 -0.00048 0.00203 0.00155 2.89378 D41 0.85110 0.00000 -0.00061 0.00165 0.00103 0.85213 D42 -1.23189 -0.00001 -0.00046 0.00062 0.00016 -1.23173 D43 1.89429 0.00033 0.02631 0.00941 0.03572 1.93001 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.044498 0.001800 NO RMS Displacement 0.006719 0.001200 NO Predicted change in Energy=-1.250393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428063 -1.887436 -1.235774 2 6 0 -2.589101 -0.937652 -0.726298 3 1 0 -2.747401 -0.171941 -1.485239 4 1 0 -3.486806 -1.024283 -0.115072 5 6 0 -1.388088 -0.598967 0.138282 6 1 0 -1.265053 -1.369778 0.903077 7 6 0 -0.105901 -0.477499 -0.676861 8 1 0 -0.265331 0.219321 -1.500027 9 1 0 0.110536 -1.454696 -1.115271 10 6 0 1.092907 -0.018636 0.133492 11 1 0 0.960457 1.008124 0.470797 12 6 0 1.467522 -0.917423 1.291297 13 1 0 1.552616 -1.956037 0.968188 14 1 0 0.711015 -0.850168 2.071889 15 1 0 2.417871 -0.598053 1.714182 16 8 0 -1.617220 0.547967 0.955047 17 8 0 -1.722492 1.697482 0.116159 18 1 0 -2.655301 1.914360 0.205461 19 8 0 2.190768 0.011423 -0.832343 20 8 0 3.221925 0.659769 -0.381975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089765 0.000000 3 H 1.762706 1.089662 0.000000 4 H 1.766902 1.089485 1.774983 0.000000 5 C 2.151681 1.518104 2.160071 2.156317 0.000000 6 H 2.489025 2.143525 3.055524 2.468235 1.092794 7 C 2.773579 2.525958 2.779274 3.470605 1.524210 8 H 3.030786 2.708717 2.512763 3.720558 2.148077 9 H 2.578036 2.776089 3.154384 3.758527 2.132965 10 C 4.214799 3.891145 4.170343 4.695411 2.547968 11 H 4.772706 4.221190 4.355094 4.924639 2.865130 12 C 4.743690 4.530705 5.102007 5.151181 3.096024 13 H 4.550600 4.589358 5.262362 5.238072 3.343370 14 H 4.676576 4.327617 5.007374 4.736540 2.864990 15 H 5.817888 5.580415 6.090804 6.196213 4.119318 16 O 3.374663 2.445105 2.783985 2.666923 1.426557 17 O 3.895791 2.899082 2.666394 3.251811 2.320774 18 H 4.072155 3.001088 2.686931 3.070792 2.815520 19 O 5.010192 4.874334 4.984517 5.815669 3.758044 20 O 6.256164 6.036417 6.127135 6.922019 4.807005 6 7 8 9 10 6 H 0.000000 7 C 2.153137 0.000000 8 H 3.049522 1.090219 0.000000 9 H 2.444010 1.092685 1.758307 0.000000 10 C 2.824503 1.518015 2.137713 2.141665 0.000000 11 H 3.285449 2.159008 2.451309 3.050158 1.088832 12 C 2.796838 2.557898 3.476558 2.814542 1.512834 13 H 2.878749 2.764587 3.758883 2.582972 2.159067 14 H 2.353924 2.891688 3.854301 3.299093 2.143518 15 H 3.849334 3.478655 4.266006 3.750125 2.142389 16 O 1.950504 2.449242 2.821879 3.358871 2.888041 17 O 3.199464 2.823613 2.630653 3.848718 3.297246 18 H 3.633871 3.605402 3.390251 4.554637 4.217904 19 O 4.106348 2.353276 2.553712 2.560648 1.462545 20 O 5.089537 3.529131 3.688494 3.832679 2.293176 11 12 13 14 15 11 H 0.000000 12 C 2.153618 0.000000 13 H 3.063381 1.091035 0.000000 14 H 2.465556 1.089105 1.774653 0.000000 15 H 2.499973 1.088113 1.774624 1.762065 0.000000 16 O 2.662829 3.431627 4.039563 2.936459 4.262816 17 O 2.792704 4.288924 4.980008 4.029560 4.996575 18 H 3.737027 5.118174 5.767867 4.739014 5.858799 19 O 2.050671 2.428103 2.742271 3.371434 2.628274 20 O 2.441887 2.892283 3.384077 3.821784 2.573421 16 17 18 19 20 16 O 0.000000 17 O 1.426955 0.000000 18 H 1.872571 0.961844 0.000000 19 O 4.240685 4.365324 5.308727 0.000000 20 O 5.021698 5.076637 6.038283 1.298641 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.416664 -1.972740 -1.128020 2 6 0 -2.584855 -0.989750 -0.688666 3 1 0 -2.739240 -0.280496 -1.501370 4 1 0 -3.487316 -1.036027 -0.080061 5 6 0 -1.392094 -0.586065 0.159272 6 1 0 -1.273006 -1.300120 0.977894 7 6 0 -0.103587 -0.518117 -0.652115 8 1 0 -0.258356 0.117853 -1.523991 9 1 0 0.119497 -1.523195 -1.018191 10 6 0 1.087046 0.001580 0.133173 11 1 0 0.948628 1.049221 0.395555 12 6 0 1.454848 -0.811272 1.354918 13 1 0 1.545830 -1.869901 1.107158 14 1 0 0.691701 -0.691498 2.122649 15 1 0 2.400670 -0.459164 1.761651 16 8 0 -1.631530 0.615161 0.890564 17 8 0 -1.733416 1.701760 -0.028741 18 1 0 -2.667600 1.921003 0.037417 19 8 0 2.192764 -0.033035 -0.823502 20 8 0 3.218145 0.649465 -0.412095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8046994 0.8469482 0.8090304 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 497.2967382775 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 = 497.2843768407 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003962 0.000128 -0.000237 Ang= 0.46 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) = -497.865989473 A.U. after 15 cycles NFock= 15 Conv=0.30D-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 0.000003387 -0.000006019 -0.000002830 2 6 -0.000010171 0.000016409 0.000068415 3 1 0.000035668 -0.000025084 0.000047632 4 1 0.000004627 -0.000001148 -0.000013014 5 6 -0.000007238 -0.000106830 -0.000267447 6 1 -0.000023607 0.000065168 -0.000058914 7 6 -0.000128535 -0.000049570 -0.000019311 8 1 -0.000031951 -0.000026694 0.000069119 9 1 0.000021194 0.000032843 0.000025198 10 6 0.000023240 -0.000042238 0.000032023 11 1 0.000034909 -0.000069726 -0.000019906 12 6 0.000001343 -0.000011455 0.000026806 13 1 -0.000004029 0.000034195 -0.000000088 14 1 0.000012884 0.000034281 -0.000031621 15 1 -0.000003067 -0.000001021 -0.000040152 16 8 -0.000080021 0.000113458 0.000171661 17 8 0.000039972 0.000062530 -0.000086200 18 1 0.000032582 -0.000097397 0.000044319 19 8 -0.000383353 -0.000183208 -0.000084479 20 8 0.000462164 0.000261508 0.000138787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462164 RMS 0.000108604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546132 RMS 0.000071401 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= -1.16D-05 DEPred=-1.25D-05 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 8.4030D-01 1.1299D-01 Trust test= 9.28D-01 RLast= 3.77D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00309 0.00378 0.00407 0.00465 0.00604 Eigenvalues --- 0.00645 0.01165 0.03449 0.03806 0.03976 Eigenvalues --- 0.04652 0.04841 0.05184 0.05590 0.05650 Eigenvalues --- 0.05695 0.05822 0.07599 0.07906 0.08477 Eigenvalues --- 0.12342 0.15706 0.15995 0.16000 0.16000 Eigenvalues --- 0.16041 0.16064 0.16263 0.16963 0.17466 Eigenvalues --- 0.19204 0.20430 0.22411 0.25940 0.27476 Eigenvalues --- 0.29133 0.29832 0.30422 0.32341 0.33760 Eigenvalues --- 0.33936 0.34042 0.34060 0.34150 0.34229 Eigenvalues --- 0.34263 0.34336 0.34411 0.35065 0.35239 Eigenvalues --- 0.36781 0.43973 0.51503 0.58391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.64462678D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90570 0.07752 0.01678 Iteration 1 RMS(Cart)= 0.00074239 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05936 0.00001 -0.00006 0.00012 0.00005 2.05941 R2 2.05916 -0.00006 -0.00011 0.00001 -0.00009 2.05907 R3 2.05883 -0.00001 -0.00008 0.00009 0.00001 2.05884 R4 2.86880 -0.00008 -0.00010 -0.00013 -0.00023 2.86857 R5 2.06508 -0.00009 -0.00005 -0.00016 -0.00021 2.06487 R6 2.88034 -0.00005 -0.00004 -0.00015 -0.00019 2.88015 R7 2.69580 0.00014 -0.00008 0.00052 0.00045 2.69625 R8 2.06022 -0.00006 -0.00007 -0.00008 -0.00015 2.06007 R9 2.06488 -0.00004 -0.00008 0.00002 -0.00005 2.06482 R10 2.86863 0.00013 -0.00001 0.00038 0.00037 2.86900 R11 2.05759 -0.00008 -0.00008 -0.00009 -0.00017 2.05742 R12 2.85884 -0.00006 -0.00010 -0.00010 -0.00019 2.85865 R13 2.76381 0.00002 0.00002 0.00010 0.00012 2.76393 R14 2.06176 -0.00003 -0.00007 0.00002 -0.00005 2.06170 R15 2.05811 -0.00003 -0.00007 0.00003 -0.00003 2.05808 R16 2.05624 -0.00002 -0.00007 0.00006 -0.00001 2.05623 R17 2.69655 -0.00001 0.00009 0.00006 0.00015 2.69670 R18 1.81762 -0.00005 -0.00018 0.00021 0.00003 1.81765 R19 2.45408 0.00055 -0.00013 0.00110 0.00097 2.45504 A1 1.88420 0.00002 0.00012 -0.00015 -0.00003 1.88416 A2 1.89098 0.00000 0.00001 0.00004 0.00005 1.89103 A3 1.92174 0.00000 -0.00003 0.00004 0.00002 1.92176 A4 1.90384 0.00001 -0.00003 0.00014 0.00011 1.90395 A5 1.93352 -0.00005 -0.00009 -0.00020 -0.00028 1.93323 A6 1.92847 0.00002 0.00002 0.00012 0.00014 1.92861 A7 1.90740 -0.00002 -0.00007 -0.00012 -0.00019 1.90721 A8 1.95920 0.00005 0.00011 0.00016 0.00027 1.95947 A9 1.95883 -0.00001 0.00004 -0.00002 0.00002 1.95885 A10 1.91323 -0.00001 -0.00011 0.00012 0.00001 1.91324 A11 1.75635 0.00000 -0.00001 -0.00017 -0.00017 1.75617 A12 1.95761 -0.00002 0.00002 -0.00001 0.00001 1.95762 A13 1.90892 -0.00007 -0.00008 -0.00039 -0.00047 1.90845 A14 1.88592 0.00000 -0.00002 0.00024 0.00022 1.88614 A15 1.98551 0.00010 0.00014 0.00012 0.00025 1.98576 A16 1.87300 0.00003 -0.00002 0.00019 0.00017 1.87317 A17 1.90217 0.00000 -0.00001 -0.00002 -0.00003 1.90214 A18 1.90507 -0.00005 -0.00002 -0.00013 -0.00015 1.90492 A19 1.93302 0.00000 -0.00005 0.00018 0.00013 1.93315 A20 2.00922 0.00002 0.00004 0.00018 0.00022 2.00945 A21 1.81985 0.00004 0.00018 0.00005 0.00023 1.82008 A22 1.93187 -0.00001 0.00002 -0.00025 -0.00023 1.93164 A23 1.85095 -0.00002 -0.00016 -0.00018 -0.00034 1.85061 A24 1.90894 -0.00002 -0.00005 0.00000 -0.00005 1.90889 A25 1.93716 0.00000 -0.00006 0.00009 0.00003 1.93720 A26 1.91754 -0.00004 0.00006 -0.00030 -0.00024 1.91730 A27 1.91700 -0.00003 0.00003 -0.00027 -0.00024 1.91677 A28 1.90204 0.00003 -0.00002 0.00025 0.00023 1.90227 A29 1.90327 0.00001 0.00002 0.00000 0.00002 1.90329 A30 1.88598 0.00003 -0.00004 0.00024 0.00020 1.88618 A31 1.89962 -0.00012 -0.00011 -0.00016 -0.00026 1.89936 A32 1.77073 -0.00018 -0.00019 -0.00076 -0.00095 1.76978 A33 1.95765 0.00014 0.00022 0.00003 0.00025 1.95790 D1 -1.08001 -0.00002 -0.00005 0.00006 0.00001 -1.08000 D2 1.04651 -0.00001 -0.00016 0.00023 0.00007 1.04658 D3 -3.01285 0.00000 -0.00001 0.00034 0.00032 -3.01253 D4 3.12018 0.00000 -0.00012 0.00034 0.00022 3.12040 D5 -1.03649 0.00000 -0.00023 0.00051 0.00028 -1.03621 D6 1.18734 0.00001 -0.00009 0.00062 0.00053 1.18787 D7 1.00821 0.00000 -0.00003 0.00021 0.00018 1.00839 D8 3.13473 0.00001 -0.00015 0.00038 0.00024 3.13497 D9 -0.92463 0.00001 0.00000 0.00049 0.00049 -0.92414 D10 0.92031 0.00000 -0.00007 0.00016 0.00008 0.92040 D11 -1.11328 0.00000 0.00000 0.00000 0.00001 -1.11327 D12 3.05161 0.00001 -0.00005 -0.00008 -0.00012 3.05149 D13 3.04350 0.00000 -0.00017 0.00019 0.00003 3.04353 D14 1.00991 0.00000 -0.00009 0.00004 -0.00005 1.00986 D15 -1.10838 0.00001 -0.00014 -0.00004 -0.00018 -1.10856 D16 -1.30416 -0.00001 -0.00023 0.00006 -0.00017 -1.30433 D17 2.94543 -0.00001 -0.00015 -0.00009 -0.00025 2.94518 D18 0.82714 0.00000 -0.00020 -0.00018 -0.00038 0.82676 D19 -1.17762 -0.00003 -0.00011 -0.00028 -0.00039 -1.17801 D20 3.07943 0.00000 -0.00004 -0.00004 -0.00008 3.07935 D21 1.04705 0.00002 0.00008 -0.00008 0.00000 1.04705 D22 -1.16781 0.00002 0.00028 0.00011 0.00038 -1.16743 D23 1.04015 0.00002 0.00030 0.00007 0.00037 1.04053 D24 3.13143 0.00002 0.00039 0.00021 0.00060 3.13203 D25 0.96721 -0.00001 0.00026 -0.00033 -0.00007 0.96714 D26 -3.10801 -0.00001 0.00029 -0.00037 -0.00008 -3.10808 D27 -1.01673 0.00000 0.00038 -0.00023 0.00015 -1.01658 D28 3.00779 -0.00001 0.00023 -0.00019 0.00004 3.00782 D29 -1.06743 -0.00001 0.00025 -0.00023 0.00003 -1.06741 D30 1.02385 0.00000 0.00034 -0.00009 0.00025 1.02410 D31 0.88349 0.00001 0.00025 -0.00179 -0.00154 0.88195 D32 -1.22135 0.00000 0.00027 -0.00196 -0.00169 -1.22304 D33 2.98952 0.00000 0.00026 -0.00190 -0.00164 2.98788 D34 3.09205 0.00001 0.00024 -0.00161 -0.00137 3.09068 D35 0.98720 0.00000 0.00026 -0.00178 -0.00152 0.98569 D36 -1.08511 0.00001 0.00025 -0.00172 -0.00147 -1.08658 D37 -1.15794 -0.00003 0.00003 -0.00197 -0.00194 -1.15988 D38 3.02040 -0.00004 0.00004 -0.00214 -0.00209 3.01831 D39 0.94809 -0.00004 0.00003 -0.00208 -0.00204 0.94605 D40 2.89378 -0.00001 -0.00018 0.00024 0.00006 2.89384 D41 0.85213 -0.00002 -0.00014 0.00009 -0.00005 0.85208 D42 -1.23173 0.00002 -0.00005 0.00048 0.00044 -1.23130 D43 1.93001 -0.00003 -0.00156 0.00023 -0.00133 1.92868 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.002636 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-7.102241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428552 -1.887423 -1.235851 2 6 0 -2.589397 -0.937542 -0.726436 3 1 0 -2.747166 -0.171849 -1.485434 4 1 0 -3.487244 -1.023816 -0.115354 5 6 0 -1.388419 -0.599043 0.138055 6 1 0 -1.265710 -1.369844 0.902755 7 6 0 -0.106099 -0.477720 -0.676713 8 1 0 -0.265683 0.219221 -1.499642 9 1 0 0.110521 -1.454815 -1.115188 10 6 0 1.092897 -0.018808 0.133700 11 1 0 0.960519 1.007795 0.471221 12 6 0 1.467938 -0.917467 1.291332 13 1 0 1.551689 -1.956261 0.968549 14 1 0 0.712330 -0.848922 2.072657 15 1 0 2.419125 -0.598721 1.712787 16 8 0 -1.617498 0.547942 0.955175 17 8 0 -1.722240 1.697531 0.116188 18 1 0 -2.655405 1.913217 0.204817 19 8 0 2.190850 0.011908 -0.832103 20 8 0 3.222401 0.660491 -0.381504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089793 0.000000 3 H 1.762668 1.089612 0.000000 4 H 1.766962 1.089492 1.775015 0.000000 5 C 2.151608 1.517984 2.159723 2.156320 0.000000 6 H 2.488719 2.143197 3.055053 2.468095 1.092684 7 C 2.773750 2.526000 2.778997 3.470661 1.524110 8 H 3.030765 2.708430 2.512149 3.720195 2.147591 9 H 2.578488 2.776375 3.154276 3.758901 2.133022 10 C 4.215210 3.891426 4.170263 4.695717 2.548259 11 H 4.773069 4.221448 4.355110 4.924846 2.865386 12 C 4.744482 4.531419 5.102301 5.152078 3.096808 13 H 4.550433 4.589048 5.261778 5.237857 3.343052 14 H 4.678660 4.329455 5.008648 4.738608 2.866753 15 H 5.818521 5.581209 6.091091 6.197419 4.120336 16 O 3.374819 2.445212 2.784029 2.666909 1.426793 17 O 3.895996 2.899239 2.666505 3.251858 2.320812 18 H 4.070853 2.999735 2.685678 3.069303 2.814456 19 O 5.010923 4.874770 4.984436 5.816115 3.758408 20 O 6.257399 6.037357 6.127575 6.922937 4.807913 6 7 8 9 10 6 H 0.000000 7 C 2.152975 0.000000 8 H 3.049049 1.090141 0.000000 9 H 2.444039 1.092657 1.758332 0.000000 10 C 2.824850 1.518209 2.137804 2.141705 0.000000 11 H 3.285649 2.159208 2.451474 3.050187 1.088742 12 C 2.797941 2.558157 3.476642 2.814723 1.512732 13 H 2.878533 2.764278 3.758661 2.582707 2.158979 14 H 2.356412 2.892517 3.854707 3.300248 2.143240 15 H 3.850817 3.478664 4.265785 3.749665 2.142124 16 O 1.950489 2.449361 2.821629 3.359090 2.888299 17 O 3.199359 2.823530 2.630184 3.848712 3.297139 18 H 3.632748 3.604530 3.389038 4.553724 4.217529 19 O 4.106919 2.353690 2.554044 2.561090 1.462606 20 O 5.090651 3.530097 3.689401 3.833616 2.293833 11 12 13 14 15 11 H 0.000000 12 C 2.153297 0.000000 13 H 3.063078 1.091007 0.000000 14 H 2.464466 1.089087 1.774761 0.000000 15 H 2.499982 1.088108 1.774612 1.762174 0.000000 16 O 2.663052 3.432250 4.039178 2.937362 4.264169 17 O 2.792665 4.289104 4.979491 4.029805 4.997280 18 H 3.737067 5.118129 5.766783 4.739186 5.859579 19 O 2.050404 2.428027 2.743094 3.371154 2.627059 20 O 2.442104 2.892485 3.385456 3.821216 2.572338 16 17 18 19 20 16 O 0.000000 17 O 1.427034 0.000000 18 H 1.871968 0.961859 0.000000 19 O 4.240897 4.364957 5.308142 0.000000 20 O 5.022350 5.076675 6.038353 1.299152 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.417600 -1.972363 -1.128087 2 6 0 -2.585398 -0.989291 -0.688698 3 1 0 -2.739229 -0.279965 -1.501377 4 1 0 -3.487942 -1.035135 -0.080171 5 6 0 -1.392517 -0.586054 0.159070 6 1 0 -1.273777 -1.300194 0.977521 7 6 0 -0.103956 -0.518353 -0.652064 8 1 0 -0.258878 0.117851 -1.523644 9 1 0 0.119117 -1.523337 -1.018320 10 6 0 1.087028 0.001149 0.133197 11 1 0 0.948871 1.048647 0.395910 12 6 0 1.455263 -0.811746 1.354656 13 1 0 1.544711 -1.870530 1.107124 14 1 0 0.693107 -0.690578 2.123126 15 1 0 2.402035 -0.460540 1.759941 16 8 0 -1.631640 0.615224 0.890840 17 8 0 -1.732927 1.701985 -0.028462 18 1 0 -2.667417 1.920128 0.037226 19 8 0 2.192728 -0.032898 -0.823613 20 8 0 3.218650 0.649663 -0.412042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8045699 0.8468042 0.8088753 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 497.2642051668 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 = 497.2518437695 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000031 0.000052 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) = -497.865990184 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000000070 0.000008838 0.000008138 2 6 -0.000007651 0.000018511 0.000016061 3 1 -0.000000383 -0.000009485 0.000010894 4 1 0.000017818 0.000000722 -0.000012187 5 6 0.000016127 -0.000074009 -0.000046693 6 1 0.000002781 0.000009669 0.000005038 7 6 -0.000020017 0.000015158 -0.000003241 8 1 0.000001810 -0.000003238 0.000010153 9 1 0.000004698 0.000018959 0.000014745 10 6 0.000066930 0.000011047 -0.000009831 11 1 -0.000014490 -0.000014220 -0.000004512 12 6 -0.000016062 -0.000025741 0.000020802 13 1 -0.000003964 0.000012672 0.000010656 14 1 0.000005561 0.000005020 -0.000012845 15 1 -0.000011788 -0.000002004 -0.000014596 16 8 0.000017283 0.000015307 0.000019308 17 8 -0.000081432 0.000011479 0.000010939 18 1 0.000064042 0.000000145 -0.000021578 19 8 -0.000051106 -0.000011968 -0.000015748 20 8 0.000009774 0.000013136 0.000014495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081432 RMS 0.000023828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064197 RMS 0.000013933 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= -7.11D-07 DEPred=-7.10D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.85D-03 DXMaxT set to 5.00D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00308 0.00368 0.00407 0.00442 0.00604 Eigenvalues --- 0.00648 0.01166 0.03478 0.03821 0.03998 Eigenvalues --- 0.04622 0.04822 0.05208 0.05591 0.05655 Eigenvalues --- 0.05702 0.05823 0.07613 0.07988 0.08481 Eigenvalues --- 0.12252 0.15564 0.15935 0.16000 0.16001 Eigenvalues --- 0.16038 0.16047 0.16774 0.17114 0.17464 Eigenvalues --- 0.19273 0.20309 0.22480 0.25505 0.27400 Eigenvalues --- 0.28941 0.29730 0.30703 0.32523 0.33874 Eigenvalues --- 0.33915 0.34042 0.34054 0.34144 0.34231 Eigenvalues --- 0.34262 0.34334 0.34415 0.35106 0.35319 Eigenvalues --- 0.36482 0.43771 0.53251 0.56734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.89808945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00792 -0.00329 0.00019 -0.00483 Iteration 1 RMS(Cart)= 0.00062083 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05941 -0.00001 0.00001 -0.00003 -0.00002 2.05939 R2 2.05907 -0.00001 0.00001 -0.00005 -0.00004 2.05903 R3 2.05884 -0.00002 0.00001 -0.00006 -0.00005 2.05879 R4 2.86857 -0.00002 0.00002 -0.00010 -0.00008 2.86849 R5 2.06487 0.00000 0.00000 -0.00003 -0.00003 2.06485 R6 2.88015 -0.00003 0.00001 -0.00012 -0.00011 2.88004 R7 2.69625 0.00003 0.00000 0.00013 0.00013 2.69638 R8 2.06007 -0.00001 0.00001 -0.00005 -0.00004 2.06003 R9 2.06482 -0.00002 0.00001 -0.00007 -0.00006 2.06476 R10 2.86900 -0.00002 0.00001 -0.00003 -0.00002 2.86898 R11 2.05742 -0.00001 0.00001 -0.00005 -0.00004 2.05738 R12 2.85865 0.00000 0.00002 0.00000 0.00002 2.85867 R13 2.76393 -0.00003 0.00000 -0.00009 -0.00010 2.76383 R14 2.06170 -0.00002 0.00001 -0.00005 -0.00004 2.06166 R15 2.05808 -0.00001 0.00001 -0.00004 -0.00003 2.05804 R16 2.05623 -0.00002 0.00001 -0.00005 -0.00004 2.05618 R17 2.69670 0.00002 -0.00003 0.00004 0.00001 2.69671 R18 1.81765 -0.00006 0.00002 -0.00012 -0.00010 1.81755 R19 2.45504 0.00002 0.00001 0.00012 0.00013 2.45518 A1 1.88416 0.00000 -0.00001 0.00000 -0.00002 1.88415 A2 1.89103 0.00000 0.00000 -0.00001 -0.00001 1.89103 A3 1.92176 0.00000 0.00000 -0.00003 -0.00002 1.92174 A4 1.90395 0.00000 0.00000 0.00001 0.00001 1.90396 A5 1.93323 0.00000 0.00001 -0.00001 0.00000 1.93324 A6 1.92861 0.00000 0.00000 0.00003 0.00003 1.92864 A7 1.90721 0.00000 0.00001 0.00007 0.00008 1.90729 A8 1.95947 0.00002 -0.00001 0.00011 0.00010 1.95957 A9 1.95885 -0.00001 0.00000 -0.00010 -0.00011 1.95874 A10 1.91324 0.00000 0.00002 0.00004 0.00006 1.91330 A11 1.75617 0.00001 0.00000 0.00000 0.00000 1.75617 A12 1.95762 -0.00001 -0.00001 -0.00012 -0.00013 1.95749 A13 1.90845 0.00001 0.00000 0.00005 0.00006 1.90851 A14 1.88614 0.00001 0.00000 0.00002 0.00002 1.88616 A15 1.98576 -0.00002 0.00000 -0.00007 -0.00007 1.98569 A16 1.87317 0.00000 0.00000 0.00009 0.00008 1.87326 A17 1.90214 0.00001 0.00000 0.00008 0.00008 1.90222 A18 1.90492 0.00000 0.00000 -0.00016 -0.00016 1.90477 A19 1.93315 0.00000 0.00000 -0.00010 -0.00010 1.93305 A20 2.00945 -0.00002 0.00000 -0.00012 -0.00012 2.00932 A21 1.82008 -0.00001 -0.00001 0.00000 -0.00001 1.82007 A22 1.93164 0.00000 -0.00001 -0.00004 -0.00005 1.93159 A23 1.85061 0.00000 0.00001 0.00006 0.00007 1.85068 A24 1.90889 0.00003 0.00001 0.00024 0.00025 1.90914 A25 1.93720 0.00001 0.00001 0.00009 0.00010 1.93729 A26 1.91730 -0.00001 -0.00001 -0.00011 -0.00011 1.91719 A27 1.91677 -0.00001 0.00000 -0.00008 -0.00009 1.91668 A28 1.90227 0.00000 0.00000 0.00002 0.00002 1.90230 A29 1.90329 0.00000 0.00000 0.00002 0.00002 1.90331 A30 1.88618 0.00001 0.00000 0.00006 0.00006 1.88624 A31 1.89936 -0.00001 -0.00001 0.00002 0.00001 1.89936 A32 1.76978 0.00004 0.00001 0.00024 0.00025 1.77004 A33 1.95790 -0.00003 0.00000 -0.00006 -0.00006 1.95784 D1 -1.08000 0.00000 -0.00001 -0.00009 -0.00010 -1.08010 D2 1.04658 0.00001 0.00001 0.00009 0.00010 1.04667 D3 -3.01253 0.00000 -0.00001 -0.00007 -0.00008 -3.01262 D4 3.12040 0.00000 0.00000 -0.00006 -0.00006 3.12033 D5 -1.03621 0.00001 0.00002 0.00011 0.00013 -1.03608 D6 1.18787 0.00000 0.00000 -0.00005 -0.00005 1.18782 D7 1.00839 0.00000 -0.00001 -0.00009 -0.00010 1.00829 D8 3.13497 0.00001 0.00001 0.00008 0.00009 3.13506 D9 -0.92414 -0.00001 -0.00001 -0.00008 -0.00009 -0.92423 D10 0.92040 0.00000 0.00000 0.00048 0.00048 0.92088 D11 -1.11327 -0.00001 -0.00001 0.00034 0.00034 -1.11293 D12 3.05149 0.00000 0.00000 0.00057 0.00057 3.05206 D13 3.04353 0.00001 0.00001 0.00067 0.00069 3.04422 D14 1.00986 0.00000 0.00001 0.00053 0.00055 1.01041 D15 -1.10856 0.00001 0.00002 0.00076 0.00078 -1.10778 D16 -1.30433 0.00001 0.00002 0.00063 0.00065 -1.30368 D17 2.94518 0.00000 0.00001 0.00049 0.00051 2.94569 D18 0.82676 0.00001 0.00002 0.00072 0.00074 0.82750 D19 -1.17801 0.00000 -0.00001 0.00018 0.00017 -1.17784 D20 3.07935 0.00000 -0.00001 0.00014 0.00012 3.07947 D21 1.04705 0.00001 -0.00003 0.00014 0.00011 1.04716 D22 -1.16743 0.00000 -0.00003 -0.00046 -0.00049 -1.16792 D23 1.04053 -0.00001 -0.00004 -0.00071 -0.00075 1.03978 D24 3.13203 0.00000 -0.00004 -0.00048 -0.00052 3.13151 D25 0.96714 0.00000 -0.00003 -0.00038 -0.00041 0.96673 D26 -3.10808 -0.00001 -0.00004 -0.00063 -0.00067 -3.10875 D27 -1.01658 0.00001 -0.00004 -0.00040 -0.00044 -1.01702 D28 3.00782 0.00000 -0.00003 -0.00032 -0.00035 3.00747 D29 -1.06741 -0.00001 -0.00004 -0.00057 -0.00061 -1.06802 D30 1.02410 0.00001 -0.00004 -0.00034 -0.00038 1.02372 D31 0.88195 0.00000 -0.00004 -0.00052 -0.00056 0.88139 D32 -1.22304 0.00000 -0.00004 -0.00054 -0.00058 -1.22363 D33 2.98788 0.00000 -0.00004 -0.00050 -0.00054 2.98734 D34 3.09068 -0.00001 -0.00005 -0.00080 -0.00085 3.08983 D35 0.98569 -0.00001 -0.00005 -0.00082 -0.00087 0.98482 D36 -1.08658 -0.00001 -0.00005 -0.00077 -0.00082 -1.08740 D37 -1.15988 0.00000 -0.00003 -0.00062 -0.00065 -1.16053 D38 3.01831 0.00000 -0.00003 -0.00063 -0.00067 3.01764 D39 0.94605 0.00001 -0.00003 -0.00059 -0.00062 0.94543 D40 2.89384 0.00000 0.00002 -0.00016 -0.00014 2.89370 D41 0.85208 0.00001 0.00002 -0.00007 -0.00005 0.85203 D42 -1.23130 -0.00001 0.00001 -0.00018 -0.00016 -1.23146 D43 1.92868 -0.00001 -0.00037 -0.00084 -0.00120 1.92748 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002606 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-6.332304D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428250 -1.887525 -1.235522 2 6 0 -2.589189 -0.937683 -0.726088 3 1 0 -2.747287 -0.172058 -1.485058 4 1 0 -3.486860 -1.024152 -0.114826 5 6 0 -1.388103 -0.598937 0.138081 6 1 0 -1.265035 -1.369605 0.902837 7 6 0 -0.106004 -0.477185 -0.676862 8 1 0 -0.265715 0.220138 -1.499417 9 1 0 0.110639 -1.454056 -1.115742 10 6 0 1.093107 -0.018764 0.133643 11 1 0 0.960910 1.007789 0.471313 12 6 0 1.467547 -0.917692 1.291273 13 1 0 1.550310 -1.956592 0.968651 14 1 0 0.712111 -0.848308 2.072667 15 1 0 2.419077 -0.599708 1.712472 16 8 0 -1.617335 0.548138 0.955154 17 8 0 -1.722722 1.697587 0.116045 18 1 0 -2.656092 1.912477 0.203889 19 8 0 2.191029 0.011805 -0.832120 20 8 0 3.222721 0.660207 -0.381378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.762634 1.089593 0.000000 4 H 1.766926 1.089464 1.774984 0.000000 5 C 2.151546 1.517941 2.159673 2.156282 0.000000 6 H 2.488753 2.143207 3.055035 2.468093 1.092669 7 C 2.773804 2.526003 2.778968 3.470626 1.524052 8 H 3.031244 2.708712 2.512415 3.720367 2.147566 9 H 2.578411 2.776247 3.153991 3.758810 2.132963 10 C 4.215072 3.891381 4.170410 4.695598 2.548141 11 H 4.773105 4.221591 4.355474 4.924937 2.865392 12 C 4.743680 4.530701 5.101844 5.151175 3.096158 13 H 4.548856 4.587567 5.260665 5.236072 3.341759 14 H 4.678242 4.328926 5.008209 4.737869 2.866306 15 H 5.817707 5.580638 6.090846 6.196714 4.119870 16 O 3.374773 2.445146 2.783902 2.666848 1.426862 17 O 3.895835 2.899069 2.666241 3.251669 2.320878 18 H 4.069869 2.998791 2.684426 3.068477 2.814130 19 O 5.010781 4.874757 4.984687 5.816025 3.758256 20 O 6.257313 6.037414 6.127950 6.922904 4.807804 6 7 8 9 10 6 H 0.000000 7 C 2.152954 0.000000 8 H 3.049057 1.090121 0.000000 9 H 2.444233 1.092624 1.758344 0.000000 10 C 2.824404 1.518201 2.137839 2.141557 0.000000 11 H 3.285276 2.159110 2.451281 3.049981 1.088718 12 C 2.796803 2.558058 3.476608 2.814713 1.512741 13 H 2.876639 2.764007 3.758652 2.582613 2.159039 14 H 2.355707 2.892568 3.854543 3.300704 2.143155 15 H 3.849795 3.478499 4.265733 3.749345 2.142053 16 O 1.950536 2.449262 2.821237 3.359060 2.888382 17 O 3.199404 2.823493 2.629723 3.848554 3.297736 18 H 3.632579 3.604047 3.388092 4.552996 4.217952 19 O 4.106428 2.353631 2.554267 2.560706 1.462555 20 O 5.090117 3.530068 3.689560 3.833334 2.293797 11 12 13 14 15 11 H 0.000000 12 C 2.153251 0.000000 13 H 3.063053 1.090985 0.000000 14 H 2.464007 1.089070 1.774745 0.000000 15 H 2.500154 1.088086 1.774587 1.762179 0.000000 16 O 2.663217 3.431928 4.038295 2.936872 4.264235 17 O 2.793549 4.289366 4.979227 4.029685 4.998063 18 H 3.738004 5.118267 5.766141 4.739099 5.860395 19 O 2.050394 2.428207 2.743699 3.371169 2.626957 20 O 2.442066 2.892778 3.386322 3.821141 2.572438 16 17 18 19 20 16 O 0.000000 17 O 1.427040 0.000000 18 H 1.872121 0.961808 0.000000 19 O 4.240948 4.365584 5.308526 0.000000 20 O 5.022451 5.077499 6.039135 1.299223 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.417151 -1.972036 -1.128894 2 6 0 -2.585137 -0.989250 -0.688964 3 1 0 -2.739323 -0.279569 -1.501240 4 1 0 -3.487525 -1.035672 -0.080300 5 6 0 -1.392210 -0.586148 0.158725 6 1 0 -1.273084 -1.300578 0.976848 7 6 0 -0.103845 -0.517498 -0.652532 8 1 0 -0.258915 0.119566 -1.523432 9 1 0 0.119347 -1.522074 -1.019737 10 6 0 1.087186 0.001193 0.133178 11 1 0 0.949117 1.048502 0.396598 12 6 0 1.454840 -0.812595 1.354228 13 1 0 1.543391 -1.871338 1.106294 14 1 0 0.692815 -0.691055 2.122745 15 1 0 2.401916 -0.462307 1.759537 16 8 0 -1.631606 0.614806 0.891073 17 8 0 -1.733587 1.701899 -0.027769 18 1 0 -2.668292 1.919084 0.037272 19 8 0 2.192894 -0.032399 -0.823560 20 8 0 3.218887 0.649853 -0.411430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8047873 0.8467789 0.8088470 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 497.2667370619 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 = 497.2543746580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000257 0.000025 -0.000029 Ang= -0.03 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) = -497.865990240 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 -0.000001742 0.000001729 0.000002654 2 6 0.000001091 0.000000581 0.000002981 3 1 -0.000001804 -0.000001639 0.000000864 4 1 0.000003712 0.000000416 -0.000000500 5 6 0.000001586 -0.000019399 -0.000026819 6 1 -0.000001242 0.000001874 0.000004497 7 6 -0.000005850 -0.000000872 0.000003702 8 1 -0.000000847 -0.000001649 0.000000714 9 1 0.000000531 -0.000000489 -0.000003003 10 6 0.000022641 0.000010687 -0.000013842 11 1 -0.000001978 0.000002652 0.000001093 12 6 0.000003393 -0.000003640 -0.000001793 13 1 -0.000001581 0.000000689 0.000003252 14 1 0.000006258 0.000002809 -0.000000883 15 1 -0.000000019 -0.000001126 0.000000777 16 8 -0.000004588 0.000022575 0.000004681 17 8 -0.000003475 -0.000005023 0.000004699 18 1 0.000007893 -0.000005292 0.000003047 19 8 0.000007490 0.000013102 0.000023595 20 8 -0.000031469 -0.000017986 -0.000009714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031469 RMS 0.000009180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036877 RMS 0.000006003 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= -5.62D-08 DEPred=-6.33D-08 R= 8.87D-01 Trust test= 8.87D-01 RLast= 3.49D-03 DXMaxT set to 5.00D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00311 0.00328 0.00408 0.00421 0.00604 Eigenvalues --- 0.00668 0.01168 0.03500 0.03886 0.04006 Eigenvalues --- 0.04539 0.04884 0.05205 0.05594 0.05655 Eigenvalues --- 0.05707 0.05811 0.07615 0.08018 0.08480 Eigenvalues --- 0.12251 0.15522 0.15923 0.15999 0.16004 Eigenvalues --- 0.16041 0.16160 0.16692 0.17061 0.17471 Eigenvalues --- 0.19463 0.20172 0.22547 0.26414 0.28038 Eigenvalues --- 0.28587 0.29610 0.30787 0.32604 0.33516 Eigenvalues --- 0.33975 0.34017 0.34075 0.34172 0.34210 Eigenvalues --- 0.34250 0.34295 0.34410 0.34683 0.35234 Eigenvalues --- 0.36645 0.43837 0.52403 0.61336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01569 -0.00211 -0.01085 -0.00201 -0.00073 Iteration 1 RMS(Cart)= 0.00028173 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00000 0.00000 -0.00001 -0.00001 2.05938 R2 2.05903 0.00000 0.00000 -0.00001 -0.00001 2.05903 R3 2.05879 0.00000 0.00000 -0.00002 -0.00002 2.05877 R4 2.86849 0.00000 0.00000 -0.00002 -0.00002 2.86847 R5 2.06485 0.00000 0.00000 0.00000 0.00000 2.06484 R6 2.88004 -0.00001 0.00000 -0.00003 -0.00003 2.88001 R7 2.69638 0.00002 0.00001 0.00006 0.00007 2.69644 R8 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06002 R9 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R10 2.86898 0.00001 0.00001 0.00003 0.00003 2.86902 R11 2.05738 0.00000 0.00000 0.00000 0.00000 2.05738 R12 2.85867 0.00001 0.00000 0.00002 0.00002 2.85869 R13 2.76383 -0.00003 0.00000 -0.00010 -0.00010 2.76373 R14 2.06166 0.00000 0.00000 -0.00001 -0.00001 2.06165 R15 2.05804 0.00000 0.00000 -0.00002 -0.00002 2.05803 R16 2.05618 0.00000 0.00000 -0.00001 -0.00001 2.05618 R17 2.69671 -0.00001 0.00000 -0.00005 -0.00006 2.69666 R18 1.81755 -0.00001 0.00000 -0.00003 -0.00003 1.81753 R19 2.45518 -0.00004 0.00002 -0.00005 -0.00003 2.45514 A1 1.88415 0.00000 0.00000 0.00000 -0.00001 1.88414 A2 1.89103 0.00000 0.00000 -0.00001 -0.00001 1.89102 A3 1.92174 0.00000 0.00000 0.00001 0.00001 1.92174 A4 1.90396 0.00000 0.00000 0.00000 0.00000 1.90396 A5 1.93324 0.00000 0.00000 0.00002 0.00002 1.93326 A6 1.92864 0.00000 0.00000 -0.00001 -0.00001 1.92863 A7 1.90729 0.00000 0.00000 0.00002 0.00002 1.90731 A8 1.95957 0.00000 0.00000 0.00005 0.00005 1.95962 A9 1.95874 0.00000 0.00000 -0.00001 -0.00001 1.95873 A10 1.91330 0.00000 0.00000 0.00003 0.00003 1.91333 A11 1.75617 0.00000 0.00000 -0.00005 -0.00006 1.75612 A12 1.95749 0.00000 0.00000 -0.00004 -0.00005 1.95744 A13 1.90851 0.00000 0.00000 -0.00002 -0.00002 1.90849 A14 1.88616 0.00000 0.00000 0.00002 0.00002 1.88618 A15 1.98569 0.00000 0.00000 0.00002 0.00002 1.98571 A16 1.87326 0.00000 0.00000 -0.00001 -0.00001 1.87325 A17 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A18 1.90477 0.00000 0.00000 0.00000 -0.00001 1.90476 A19 1.93305 0.00000 0.00000 0.00000 0.00000 1.93305 A20 2.00932 0.00001 0.00000 0.00001 0.00001 2.00934 A21 1.82007 0.00000 0.00000 -0.00003 -0.00003 1.82004 A22 1.93159 0.00000 0.00000 -0.00001 -0.00002 1.93157 A23 1.85068 0.00000 0.00000 0.00002 0.00002 1.85071 A24 1.90914 0.00000 0.00001 0.00001 0.00002 1.90915 A25 1.93729 0.00000 0.00000 0.00005 0.00005 1.93734 A26 1.91719 0.00000 -0.00001 -0.00002 -0.00003 1.91716 A27 1.91668 0.00000 -0.00001 0.00000 0.00000 1.91668 A28 1.90230 0.00000 0.00000 0.00000 0.00000 1.90230 A29 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A30 1.88624 0.00000 0.00000 -0.00003 -0.00002 1.88622 A31 1.89936 0.00000 0.00000 0.00001 0.00001 1.89937 A32 1.77004 -0.00001 0.00000 -0.00001 -0.00001 1.77003 A33 1.95784 -0.00001 0.00000 -0.00004 -0.00005 1.95779 D1 -1.08010 0.00000 0.00000 0.00000 0.00000 -1.08010 D2 1.04667 0.00000 0.00001 0.00008 0.00009 1.04677 D3 -3.01262 0.00000 0.00000 0.00006 0.00006 -3.01256 D4 3.12033 0.00000 0.00000 -0.00001 -0.00001 3.12033 D5 -1.03608 0.00000 0.00001 0.00007 0.00008 -1.03600 D6 1.18782 0.00000 0.00001 0.00004 0.00005 1.18787 D7 1.00829 0.00000 0.00000 -0.00001 -0.00001 1.00828 D8 3.13506 0.00000 0.00001 0.00007 0.00008 3.13514 D9 -0.92423 0.00000 0.00000 0.00004 0.00005 -0.92418 D10 0.92088 0.00000 0.00001 -0.00023 -0.00022 0.92066 D11 -1.11293 0.00000 0.00000 -0.00022 -0.00022 -1.11315 D12 3.05206 0.00000 0.00001 -0.00025 -0.00024 3.05182 D13 3.04422 0.00000 0.00002 -0.00015 -0.00014 3.04408 D14 1.01041 0.00000 0.00001 -0.00014 -0.00013 1.01028 D15 -1.10778 0.00000 0.00001 -0.00017 -0.00015 -1.10794 D16 -1.30368 0.00000 0.00001 -0.00023 -0.00021 -1.30389 D17 2.94569 0.00000 0.00001 -0.00022 -0.00021 2.94548 D18 0.82750 0.00000 0.00001 -0.00024 -0.00023 0.82727 D19 -1.17784 0.00000 0.00000 -0.00003 -0.00003 -1.17787 D20 3.07947 0.00000 0.00000 -0.00002 -0.00002 3.07945 D21 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D22 -1.16792 0.00000 -0.00001 -0.00017 -0.00018 -1.16810 D23 1.03978 0.00000 -0.00002 -0.00018 -0.00019 1.03958 D24 3.13151 0.00000 -0.00001 -0.00018 -0.00019 3.13132 D25 0.96673 0.00000 -0.00002 -0.00019 -0.00020 0.96653 D26 -3.10875 0.00000 -0.00002 -0.00019 -0.00021 -3.10897 D27 -1.01702 0.00000 -0.00002 -0.00019 -0.00021 -1.01723 D28 3.00747 0.00000 -0.00001 -0.00021 -0.00022 3.00725 D29 -1.06802 0.00000 -0.00002 -0.00021 -0.00023 -1.06825 D30 1.02372 0.00000 -0.00001 -0.00021 -0.00023 1.02349 D31 0.88139 0.00000 -0.00004 -0.00042 -0.00046 0.88093 D32 -1.22363 0.00000 -0.00004 -0.00044 -0.00048 -1.22411 D33 2.98734 0.00000 -0.00004 -0.00039 -0.00043 2.98691 D34 3.08983 0.00000 -0.00004 -0.00042 -0.00046 3.08937 D35 0.98482 0.00000 -0.00004 -0.00044 -0.00048 0.98433 D36 -1.08740 0.00000 -0.00004 -0.00039 -0.00043 -1.08783 D37 -1.16053 0.00000 -0.00004 -0.00040 -0.00044 -1.16096 D38 3.01764 0.00000 -0.00004 -0.00041 -0.00045 3.01719 D39 0.94543 0.00000 -0.00004 -0.00037 -0.00041 0.94502 D40 2.89370 0.00000 0.00000 0.00007 0.00007 2.89377 D41 0.85203 0.00000 0.00000 0.00008 0.00008 0.85211 D42 -1.23146 0.00000 0.00001 0.00007 0.00008 -1.23138 D43 1.92748 0.00000 -0.00002 0.00001 -0.00001 1.92747 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001394 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-9.457552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5241 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4269 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0901 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0926 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5182 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4626 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.427 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9538 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3478 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1074 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0888 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7663 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5032 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2795 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2749 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.2276 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6239 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.6212 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.1559 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3495 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0689 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.7715 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.3297 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9892 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.135 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.7557 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1258 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.2824 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6719 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0363 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.3856 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9988 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8467 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8177 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.9935 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0517 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0737 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8254 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4157 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.176 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.885 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.97 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.6102 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.782 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.363 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.0568 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.7707 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.6257 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.9545 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 52.7624 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.7664 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 174.8702 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 174.4209 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 57.8921 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -63.4712 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -74.6956 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 168.7756 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 47.4123 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.4852 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.4406 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.998 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.9169 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 59.5748 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 179.4225 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.3898 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.1185 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -58.2708 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.3153 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.1929 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 58.6548 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.4999 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -70.1087 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 171.1622 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.0345 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 56.4258 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -62.3033 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.4932 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.8981 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.1691 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.7967 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.8177 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -70.5573 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 110.4363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428250 -1.887525 -1.235522 2 6 0 -2.589189 -0.937683 -0.726088 3 1 0 -2.747287 -0.172058 -1.485058 4 1 0 -3.486860 -1.024152 -0.114826 5 6 0 -1.388103 -0.598937 0.138081 6 1 0 -1.265035 -1.369605 0.902837 7 6 0 -0.106004 -0.477185 -0.676862 8 1 0 -0.265715 0.220138 -1.499417 9 1 0 0.110639 -1.454056 -1.115742 10 6 0 1.093107 -0.018764 0.133643 11 1 0 0.960910 1.007789 0.471313 12 6 0 1.467547 -0.917692 1.291273 13 1 0 1.550310 -1.956592 0.968651 14 1 0 0.712111 -0.848308 2.072667 15 1 0 2.419077 -0.599708 1.712472 16 8 0 -1.617335 0.548138 0.955154 17 8 0 -1.722722 1.697587 0.116045 18 1 0 -2.656092 1.912477 0.203889 19 8 0 2.191029 0.011805 -0.832120 20 8 0 3.222721 0.660207 -0.381378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.762634 1.089593 0.000000 4 H 1.766926 1.089464 1.774984 0.000000 5 C 2.151546 1.517941 2.159673 2.156282 0.000000 6 H 2.488753 2.143207 3.055035 2.468093 1.092669 7 C 2.773804 2.526003 2.778968 3.470626 1.524052 8 H 3.031244 2.708712 2.512415 3.720367 2.147566 9 H 2.578411 2.776247 3.153991 3.758810 2.132963 10 C 4.215072 3.891381 4.170410 4.695598 2.548141 11 H 4.773105 4.221591 4.355474 4.924937 2.865392 12 C 4.743680 4.530701 5.101844 5.151175 3.096158 13 H 4.548856 4.587567 5.260665 5.236072 3.341759 14 H 4.678242 4.328926 5.008209 4.737869 2.866306 15 H 5.817707 5.580638 6.090846 6.196714 4.119870 16 O 3.374773 2.445146 2.783902 2.666848 1.426862 17 O 3.895835 2.899069 2.666241 3.251669 2.320878 18 H 4.069869 2.998791 2.684426 3.068477 2.814130 19 O 5.010781 4.874757 4.984687 5.816025 3.758256 20 O 6.257313 6.037414 6.127950 6.922904 4.807804 6 7 8 9 10 6 H 0.000000 7 C 2.152954 0.000000 8 H 3.049057 1.090121 0.000000 9 H 2.444233 1.092624 1.758344 0.000000 10 C 2.824404 1.518201 2.137839 2.141557 0.000000 11 H 3.285276 2.159110 2.451281 3.049981 1.088718 12 C 2.796803 2.558058 3.476608 2.814713 1.512741 13 H 2.876639 2.764007 3.758652 2.582613 2.159039 14 H 2.355707 2.892568 3.854543 3.300704 2.143155 15 H 3.849795 3.478499 4.265733 3.749345 2.142053 16 O 1.950536 2.449262 2.821237 3.359060 2.888382 17 O 3.199404 2.823493 2.629723 3.848554 3.297736 18 H 3.632579 3.604047 3.388092 4.552996 4.217952 19 O 4.106428 2.353631 2.554267 2.560706 1.462555 20 O 5.090117 3.530068 3.689560 3.833334 2.293797 11 12 13 14 15 11 H 0.000000 12 C 2.153251 0.000000 13 H 3.063053 1.090985 0.000000 14 H 2.464007 1.089070 1.774745 0.000000 15 H 2.500154 1.088086 1.774587 1.762179 0.000000 16 O 2.663217 3.431928 4.038295 2.936872 4.264235 17 O 2.793549 4.289366 4.979227 4.029685 4.998063 18 H 3.738004 5.118267 5.766141 4.739099 5.860395 19 O 2.050394 2.428207 2.743699 3.371169 2.626957 20 O 2.442066 2.892778 3.386322 3.821141 2.572438 16 17 18 19 20 16 O 0.000000 17 O 1.427040 0.000000 18 H 1.872121 0.961808 0.000000 19 O 4.240948 4.365584 5.308526 0.000000 20 O 5.022451 5.077499 6.039135 1.299223 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.417151 -1.972036 -1.128894 2 6 0 -2.585137 -0.989250 -0.688964 3 1 0 -2.739323 -0.279569 -1.501240 4 1 0 -3.487525 -1.035672 -0.080300 5 6 0 -1.392210 -0.586148 0.158725 6 1 0 -1.273084 -1.300578 0.976848 7 6 0 -0.103845 -0.517498 -0.652532 8 1 0 -0.258915 0.119566 -1.523432 9 1 0 0.119347 -1.522074 -1.019737 10 6 0 1.087186 0.001193 0.133178 11 1 0 0.949117 1.048502 0.396598 12 6 0 1.454840 -0.812595 1.354228 13 1 0 1.543391 -1.871338 1.106294 14 1 0 0.692815 -0.691055 2.122745 15 1 0 2.401916 -0.462307 1.759537 16 8 0 -1.631606 0.614806 0.891073 17 8 0 -1.733587 1.701899 -0.027769 18 1 0 -2.668292 1.919084 0.037272 19 8 0 2.192894 -0.032399 -0.823560 20 8 0 3.218887 0.649853 -0.411430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8047873 0.8467789 0.8088470 ********************************************************************** 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 -- -19.36562 -19.32334 -19.32021 -19.31467 -10.35851 Alpha occ. eigenvalues -- -10.35176 -10.29818 -10.29058 -10.28539 -1.30097 Alpha occ. eigenvalues -- -1.24649 -1.03282 -0.98746 -0.89076 -0.85343 Alpha occ. eigenvalues -- -0.80442 -0.72277 -0.69099 -0.63362 -0.61206 Alpha occ. eigenvalues -- -0.60233 -0.58741 -0.58381 -0.55116 -0.53317 Alpha occ. eigenvalues -- -0.52547 -0.49535 -0.48780 -0.48393 -0.47973 Alpha occ. eigenvalues -- -0.45369 -0.43542 -0.43119 -0.40064 -0.36735 Alpha occ. eigenvalues -- -0.36027 -0.35756 Alpha virt. eigenvalues -- 0.02373 0.03326 0.03740 0.04180 0.05314 Alpha virt. eigenvalues -- 0.05624 0.05863 0.06376 0.06498 0.07844 Alpha virt. eigenvalues -- 0.08228 0.09046 0.10502 0.10965 0.11209 Alpha virt. eigenvalues -- 0.11602 0.11984 0.12278 0.12555 0.13111 Alpha virt. eigenvalues -- 0.13997 0.14223 0.14483 0.14493 0.15369 Alpha virt. eigenvalues -- 0.15575 0.15901 0.16401 0.17232 0.17430 Alpha virt. eigenvalues -- 0.17486 0.19211 0.19300 0.20215 0.20469 Alpha virt. eigenvalues -- 0.21451 0.21830 0.22152 0.22545 0.23437 Alpha virt. eigenvalues -- 0.23720 0.24295 0.24575 0.25132 0.25263 Alpha virt. eigenvalues -- 0.25652 0.26155 0.26603 0.27762 0.28186 Alpha virt. eigenvalues -- 0.28285 0.29012 0.29555 0.30065 0.30538 Alpha virt. eigenvalues -- 0.31373 0.31546 0.32298 0.32762 0.33096 Alpha virt. eigenvalues -- 0.33352 0.33920 0.34279 0.34315 0.35332 Alpha virt. eigenvalues -- 0.35844 0.36286 0.37278 0.37481 0.37819 Alpha virt. eigenvalues -- 0.38406 0.39004 0.39033 0.39779 0.40267 Alpha virt. eigenvalues -- 0.40861 0.41053 0.41524 0.42014 0.42612 Alpha virt. eigenvalues -- 0.42997 0.43419 0.43776 0.43939 0.44811 Alpha virt. eigenvalues -- 0.45485 0.45714 0.45799 0.46790 0.47216 Alpha virt. eigenvalues -- 0.47589 0.48252 0.49002 0.49117 0.49662 Alpha virt. eigenvalues -- 0.50325 0.51120 0.51698 0.52421 0.52491 Alpha virt. eigenvalues -- 0.53444 0.53595 0.54435 0.55136 0.55734 Alpha virt. eigenvalues -- 0.56608 0.56744 0.57524 0.58455 0.58552 Alpha virt. eigenvalues -- 0.59323 0.59810 0.60496 0.60945 0.61722 Alpha virt. eigenvalues -- 0.62628 0.63260 0.63800 0.64890 0.65283 Alpha virt. eigenvalues -- 0.65947 0.66157 0.66936 0.67551 0.68864 Alpha virt. eigenvalues -- 0.70670 0.71026 0.71360 0.72961 0.73469 Alpha virt. eigenvalues -- 0.73723 0.74409 0.75409 0.75799 0.76829 Alpha virt. eigenvalues -- 0.77195 0.77641 0.78824 0.78985 0.79909 Alpha virt. eigenvalues -- 0.80330 0.80966 0.81247 0.81964 0.82918 Alpha virt. eigenvalues -- 0.83876 0.84385 0.84779 0.85422 0.85738 Alpha virt. eigenvalues -- 0.86326 0.87263 0.87436 0.87998 0.88346 Alpha virt. eigenvalues -- 0.88646 0.89535 0.90585 0.91011 0.91509 Alpha virt. eigenvalues -- 0.92521 0.92993 0.93413 0.93633 0.94898 Alpha virt. eigenvalues -- 0.95197 0.96576 0.97086 0.97414 0.98387 Alpha virt. eigenvalues -- 0.98549 0.98836 0.99592 1.01004 1.01332 Alpha virt. eigenvalues -- 1.01947 1.02582 1.03585 1.03995 1.04623 Alpha virt. eigenvalues -- 1.05149 1.06055 1.06888 1.07325 1.07817 Alpha virt. eigenvalues -- 1.08464 1.09028 1.09761 1.09893 1.11015 Alpha virt. eigenvalues -- 1.11855 1.12793 1.13149 1.13770 1.15022 Alpha virt. eigenvalues -- 1.15341 1.15925 1.16810 1.17606 1.18161 Alpha virt. eigenvalues -- 1.18731 1.19572 1.19929 1.20645 1.21142 Alpha virt. eigenvalues -- 1.22119 1.23638 1.24233 1.24805 1.25677 Alpha virt. eigenvalues -- 1.27307 1.28063 1.28210 1.29504 1.31063 Alpha virt. eigenvalues -- 1.31687 1.32077 1.32368 1.33627 1.34783 Alpha virt. eigenvalues -- 1.35097 1.35443 1.36615 1.37923 1.38578 Alpha virt. eigenvalues -- 1.40032 1.40167 1.40985 1.41845 1.41935 Alpha virt. eigenvalues -- 1.44017 1.44691 1.45109 1.45917 1.46888 Alpha virt. eigenvalues -- 1.47261 1.48220 1.48348 1.49886 1.50378 Alpha virt. eigenvalues -- 1.51821 1.52775 1.52939 1.54327 1.55028 Alpha virt. eigenvalues -- 1.56239 1.56485 1.57733 1.58009 1.59355 Alpha virt. eigenvalues -- 1.59572 1.60182 1.60638 1.60889 1.62090 Alpha virt. eigenvalues -- 1.62725 1.63771 1.64275 1.64513 1.65023 Alpha virt. eigenvalues -- 1.65829 1.67113 1.67757 1.68052 1.69186 Alpha virt. eigenvalues -- 1.70139 1.70669 1.71670 1.71955 1.72748 Alpha virt. eigenvalues -- 1.73253 1.75222 1.75613 1.76630 1.76937 Alpha virt. eigenvalues -- 1.77772 1.78853 1.79423 1.80771 1.81122 Alpha virt. eigenvalues -- 1.81686 1.82523 1.82959 1.84395 1.85310 Alpha virt. eigenvalues -- 1.86596 1.87554 1.88323 1.89063 1.90253 Alpha virt. eigenvalues -- 1.90584 1.91469 1.92148 1.92594 1.93482 Alpha virt. eigenvalues -- 1.95652 1.97039 1.97909 1.99504 2.00067 Alpha virt. eigenvalues -- 2.00509 2.01828 2.02481 2.04197 2.05887 Alpha virt. eigenvalues -- 2.06754 2.06965 2.08860 2.09880 2.10908 Alpha virt. eigenvalues -- 2.11140 2.11519 2.12917 2.12971 2.14131 Alpha virt. eigenvalues -- 2.15255 2.16205 2.16837 2.18570 2.19092 Alpha virt. eigenvalues -- 2.20130 2.21021 2.21512 2.23210 2.24070 Alpha virt. eigenvalues -- 2.25667 2.26808 2.27256 2.28092 2.29171 Alpha virt. eigenvalues -- 2.31637 2.32906 2.34796 2.35037 2.36214 Alpha virt. eigenvalues -- 2.37185 2.39578 2.39839 2.40974 2.41825 Alpha virt. eigenvalues -- 2.43576 2.44629 2.45544 2.46388 2.46979 Alpha virt. eigenvalues -- 2.48591 2.50158 2.50803 2.52044 2.53164 Alpha virt. eigenvalues -- 2.58150 2.58995 2.61572 2.63559 2.64519 Alpha virt. eigenvalues -- 2.65679 2.67500 2.70107 2.71005 2.73320 Alpha virt. eigenvalues -- 2.75915 2.76850 2.78141 2.80489 2.81609 Alpha virt. eigenvalues -- 2.83283 2.84765 2.86508 2.88419 2.89124 Alpha virt. eigenvalues -- 2.93952 2.94814 2.95841 2.97338 3.00290 Alpha virt. eigenvalues -- 3.01998 3.05044 3.06742 3.07486 3.11753 Alpha virt. eigenvalues -- 3.12886 3.15121 3.16215 3.19260 3.19769 Alpha virt. eigenvalues -- 3.20968 3.22511 3.24632 3.25235 3.27808 Alpha virt. eigenvalues -- 3.30201 3.31560 3.32413 3.34355 3.35227 Alpha virt. eigenvalues -- 3.36886 3.39463 3.40059 3.41937 3.43477 Alpha virt. eigenvalues -- 3.44762 3.45372 3.46036 3.47957 3.49269 Alpha virt. eigenvalues -- 3.50336 3.50978 3.52766 3.53576 3.54830 Alpha virt. eigenvalues -- 3.56485 3.57566 3.59817 3.60550 3.62251 Alpha virt. eigenvalues -- 3.62522 3.64930 3.67027 3.68038 3.68632 Alpha virt. eigenvalues -- 3.70452 3.71375 3.72822 3.73660 3.74178 Alpha virt. eigenvalues -- 3.75384 3.75507 3.77657 3.78635 3.79892 Alpha virt. eigenvalues -- 3.80776 3.82747 3.83703 3.84485 3.86745 Alpha virt. eigenvalues -- 3.86972 3.89429 3.92145 3.92799 3.93956 Alpha virt. eigenvalues -- 3.94552 3.95724 3.97902 3.98980 3.99878 Alpha virt. eigenvalues -- 4.02380 4.03683 4.04210 4.04589 4.06366 Alpha virt. eigenvalues -- 4.07447 4.08871 4.09874 4.10974 4.12518 Alpha virt. eigenvalues -- 4.13663 4.15382 4.16139 4.16875 4.19369 Alpha virt. eigenvalues -- 4.21495 4.22050 4.24996 4.25212 4.27551 Alpha virt. eigenvalues -- 4.29852 4.30697 4.32586 4.34918 4.34960 Alpha virt. eigenvalues -- 4.36187 4.37695 4.40416 4.41559 4.42285 Alpha virt. eigenvalues -- 4.44002 4.45545 4.48544 4.49328 4.50146 Alpha virt. eigenvalues -- 4.51909 4.53386 4.53787 4.55815 4.57499 Alpha virt. eigenvalues -- 4.58195 4.59249 4.61158 4.62031 4.63214 Alpha virt. eigenvalues -- 4.64554 4.66567 4.67787 4.71288 4.71830 Alpha virt. eigenvalues -- 4.73294 4.75477 4.76660 4.78565 4.79862 Alpha virt. eigenvalues -- 4.81654 4.83693 4.85367 4.86405 4.89475 Alpha virt. eigenvalues -- 4.90886 4.93663 4.95829 4.96632 4.98469 Alpha virt. eigenvalues -- 4.99697 5.00452 5.00776 5.02816 5.04962 Alpha virt. eigenvalues -- 5.06831 5.08344 5.11161 5.11950 5.12589 Alpha virt. eigenvalues -- 5.15578 5.16172 5.18729 5.19460 5.20106 Alpha virt. eigenvalues -- 5.20803 5.23541 5.25312 5.25791 5.26353 Alpha virt. eigenvalues -- 5.29357 5.31558 5.34047 5.34503 5.36108 Alpha virt. eigenvalues -- 5.38332 5.39884 5.44355 5.45181 5.47394 Alpha virt. eigenvalues -- 5.51904 5.55100 5.55869 5.57873 5.59427 Alpha virt. eigenvalues -- 5.63384 5.65896 5.66498 5.67637 5.69041 Alpha virt. eigenvalues -- 5.74753 5.80945 5.82674 5.87661 5.89894 Alpha virt. eigenvalues -- 5.91264 5.92091 5.93899 5.95245 5.96636 Alpha virt. eigenvalues -- 6.00863 6.02583 6.05145 6.08823 6.11977 Alpha virt. eigenvalues -- 6.19512 6.21443 6.24146 6.26302 6.28795 Alpha virt. eigenvalues -- 6.30750 6.31196 6.36486 6.39653 6.41587 Alpha virt. eigenvalues -- 6.43006 6.45192 6.49436 6.52341 6.55899 Alpha virt. eigenvalues -- 6.56670 6.59301 6.60630 6.62653 6.63898 Alpha virt. eigenvalues -- 6.65610 6.70946 6.72619 6.74363 6.76904 Alpha virt. eigenvalues -- 6.77336 6.80953 6.81402 6.89142 6.91804 Alpha virt. eigenvalues -- 6.93102 6.95432 6.98218 7.00443 7.00863 Alpha virt. eigenvalues -- 7.02793 7.10262 7.12789 7.16804 7.17874 Alpha virt. eigenvalues -- 7.19365 7.26315 7.27341 7.29156 7.36987 Alpha virt. eigenvalues -- 7.39033 7.47499 7.53231 7.59448 7.74558 Alpha virt. eigenvalues -- 7.82609 7.84843 7.97229 8.20883 8.32450 Alpha virt. eigenvalues -- 8.36041 13.45865 14.94735 15.22722 15.48486 Alpha virt. eigenvalues -- 17.38740 17.63905 17.66712 18.21509 19.24367 Beta occ. eigenvalues -- -19.35668 -19.32334 -19.32020 -19.29788 -10.35853 Beta occ. eigenvalues -- -10.35210 -10.29816 -10.29058 -10.28514 -1.27248 Beta occ. eigenvalues -- -1.24648 -1.03264 -0.96338 -0.88323 -0.84327 Beta occ. eigenvalues -- -0.80354 -0.71857 -0.68741 -0.62981 -0.60171 Beta occ. eigenvalues -- -0.59807 -0.57793 -0.55662 -0.54709 -0.52459 Beta occ. eigenvalues -- -0.50974 -0.48949 -0.48387 -0.48326 -0.47060 Beta occ. eigenvalues -- -0.44614 -0.43014 -0.42346 -0.40051 -0.36669 Beta occ. eigenvalues -- -0.34146 Beta virt. eigenvalues -- -0.02427 0.02376 0.03340 0.03755 0.04202 Beta virt. eigenvalues -- 0.05353 0.05668 0.05889 0.06368 0.06553 Beta virt. eigenvalues -- 0.07963 0.08241 0.09075 0.10508 0.10992 Beta virt. eigenvalues -- 0.11224 0.11623 0.12031 0.12327 0.12582 Beta virt. eigenvalues -- 0.13225 0.14101 0.14294 0.14509 0.14536 Beta virt. eigenvalues -- 0.15409 0.15690 0.15936 0.16437 0.17304 Beta virt. eigenvalues -- 0.17484 0.17611 0.19238 0.19427 0.20260 Beta virt. eigenvalues -- 0.20546 0.21496 0.22029 0.22193 0.22621 Beta virt. eigenvalues -- 0.23621 0.24189 0.24508 0.24676 0.25275 Beta virt. eigenvalues -- 0.25461 0.25683 0.26183 0.26895 0.27875 Beta virt. eigenvalues -- 0.28227 0.28382 0.29026 0.29547 0.30154 Beta virt. eigenvalues -- 0.30569 0.31493 0.31573 0.32342 0.32819 Beta virt. eigenvalues -- 0.33107 0.33678 0.33960 0.34315 0.34466 Beta virt. eigenvalues -- 0.35353 0.35904 0.36310 0.37285 0.37520 Beta virt. eigenvalues -- 0.37850 0.38436 0.39021 0.39065 0.39785 Beta virt. eigenvalues -- 0.40281 0.40904 0.41102 0.41611 0.42020 Beta virt. eigenvalues -- 0.42655 0.43009 0.43451 0.43797 0.43951 Beta virt. eigenvalues -- 0.44839 0.45511 0.45778 0.45813 0.46809 Beta virt. eigenvalues -- 0.47314 0.47609 0.48252 0.49014 0.49128 Beta virt. eigenvalues -- 0.49692 0.50340 0.51161 0.51737 0.52432 Beta virt. eigenvalues -- 0.52526 0.53473 0.53612 0.54481 0.55148 Beta virt. eigenvalues -- 0.55756 0.56617 0.56796 0.57564 0.58454 Beta virt. eigenvalues -- 0.58573 0.59387 0.59821 0.60529 0.61029 Beta virt. eigenvalues -- 0.61741 0.62713 0.63315 0.63873 0.64931 Beta virt. eigenvalues -- 0.65303 0.65996 0.66253 0.66996 0.67586 Beta virt. eigenvalues -- 0.69135 0.70697 0.71045 0.71444 0.72973 Beta virt. eigenvalues -- 0.73563 0.73820 0.74579 0.75458 0.75860 Beta virt. eigenvalues -- 0.76882 0.77252 0.77723 0.78940 0.79255 Beta virt. eigenvalues -- 0.80104 0.80346 0.81111 0.81573 0.82026 Beta virt. eigenvalues -- 0.82931 0.83918 0.84578 0.84885 0.85519 Beta virt. eigenvalues -- 0.85775 0.86401 0.87344 0.87487 0.88087 Beta virt. eigenvalues -- 0.88465 0.88699 0.89608 0.90613 0.91044 Beta virt. eigenvalues -- 0.91526 0.92617 0.93028 0.93520 0.93647 Beta virt. eigenvalues -- 0.94963 0.95269 0.96616 0.97152 0.97433 Beta virt. eigenvalues -- 0.98519 0.98583 0.98967 0.99699 1.01034 Beta virt. eigenvalues -- 1.01352 1.01983 1.02640 1.03701 1.04187 Beta virt. eigenvalues -- 1.04669 1.05223 1.06072 1.06923 1.07386 Beta virt. eigenvalues -- 1.07898 1.08532 1.09099 1.09815 1.09951 Beta virt. eigenvalues -- 1.11068 1.11931 1.12821 1.13197 1.13849 Beta virt. eigenvalues -- 1.15123 1.15381 1.15976 1.16840 1.17658 Beta virt. eigenvalues -- 1.18202 1.18781 1.19609 1.20009 1.20687 Beta virt. eigenvalues -- 1.21199 1.22163 1.23733 1.24274 1.24872 Beta virt. eigenvalues -- 1.25719 1.27344 1.28098 1.28291 1.29526 Beta virt. eigenvalues -- 1.31096 1.31704 1.32129 1.32450 1.33638 Beta virt. eigenvalues -- 1.34893 1.35184 1.35511 1.36703 1.37979 Beta virt. eigenvalues -- 1.38732 1.40064 1.40388 1.41042 1.41859 Beta virt. eigenvalues -- 1.42053 1.44187 1.44766 1.45179 1.45978 Beta virt. eigenvalues -- 1.47135 1.47405 1.48311 1.48576 1.50062 Beta virt. eigenvalues -- 1.50428 1.51868 1.52922 1.53100 1.54418 Beta virt. eigenvalues -- 1.55041 1.56285 1.56601 1.57773 1.58042 Beta virt. eigenvalues -- 1.59408 1.59611 1.60249 1.60682 1.60957 Beta virt. eigenvalues -- 1.62128 1.62791 1.63801 1.64348 1.64635 Beta virt. eigenvalues -- 1.65131 1.65879 1.67186 1.67818 1.68121 Beta virt. eigenvalues -- 1.69227 1.70180 1.70756 1.71744 1.72044 Beta virt. eigenvalues -- 1.72806 1.73320 1.75259 1.75695 1.76666 Beta virt. eigenvalues -- 1.76985 1.77851 1.78984 1.79491 1.80849 Beta virt. eigenvalues -- 1.81164 1.81765 1.82561 1.83048 1.84465 Beta virt. eigenvalues -- 1.85409 1.86679 1.87607 1.88386 1.89109 Beta virt. eigenvalues -- 1.90328 1.90665 1.91627 1.92197 1.92666 Beta virt. eigenvalues -- 1.93667 1.95793 1.97133 1.97965 1.99640 Beta virt. eigenvalues -- 2.00191 2.00581 2.02066 2.02684 2.04359 Beta virt. eigenvalues -- 2.06153 2.07016 2.07722 2.09153 2.10017 Beta virt. eigenvalues -- 2.11243 2.11628 2.12012 2.12981 2.13741 Beta virt. eigenvalues -- 2.14313 2.15454 2.16560 2.17265 2.18724 Beta virt. eigenvalues -- 2.19233 2.20442 2.21439 2.21837 2.23623 Beta virt. eigenvalues -- 2.24219 2.26141 2.27047 2.27602 2.28695 Beta virt. eigenvalues -- 2.29649 2.32017 2.32992 2.34953 2.35134 Beta virt. eigenvalues -- 2.36485 2.37442 2.39696 2.40002 2.41090 Beta virt. eigenvalues -- 2.42332 2.43804 2.44920 2.45707 2.46747 Beta virt. eigenvalues -- 2.47189 2.48681 2.50310 2.51039 2.52224 Beta virt. eigenvalues -- 2.53369 2.58310 2.59475 2.61762 2.63934 Beta virt. eigenvalues -- 2.64639 2.65728 2.67879 2.70214 2.71395 Beta virt. eigenvalues -- 2.73442 2.76176 2.76961 2.78434 2.80765 Beta virt. eigenvalues -- 2.81815 2.83456 2.84946 2.86538 2.88604 Beta virt. eigenvalues -- 2.89529 2.94414 2.95008 2.96037 2.97428 Beta virt. eigenvalues -- 3.00421 3.02383 3.05384 3.06992 3.07731 Beta virt. eigenvalues -- 3.11949 3.13008 3.15199 3.16365 3.19342 Beta virt. eigenvalues -- 3.19868 3.21148 3.22697 3.24877 3.26482 Beta virt. eigenvalues -- 3.27842 3.30252 3.31654 3.32524 3.34650 Beta virt. eigenvalues -- 3.35625 3.37148 3.39568 3.40163 3.42210 Beta virt. eigenvalues -- 3.43575 3.44967 3.45454 3.46083 3.48071 Beta virt. eigenvalues -- 3.49350 3.50404 3.51061 3.52891 3.53645 Beta virt. eigenvalues -- 3.54910 3.56557 3.57592 3.59876 3.60568 Beta virt. eigenvalues -- 3.62315 3.62556 3.64973 3.67092 3.68101 Beta virt. eigenvalues -- 3.68700 3.70500 3.71419 3.72845 3.73704 Beta virt. eigenvalues -- 3.74198 3.75453 3.75550 3.77680 3.78676 Beta virt. eigenvalues -- 3.80002 3.80881 3.82807 3.83745 3.84521 Beta virt. eigenvalues -- 3.86834 3.87040 3.89453 3.92290 3.92839 Beta virt. eigenvalues -- 3.93991 3.94660 3.95779 3.97963 3.99042 Beta virt. eigenvalues -- 3.99920 4.02471 4.03731 4.04344 4.04645 Beta virt. eigenvalues -- 4.06404 4.07501 4.08893 4.09925 4.11035 Beta virt. eigenvalues -- 4.12580 4.13705 4.15510 4.16222 4.17002 Beta virt. eigenvalues -- 4.19507 4.21564 4.22177 4.25081 4.25370 Beta virt. eigenvalues -- 4.27717 4.29885 4.31553 4.32641 4.35002 Beta virt. eigenvalues -- 4.35078 4.36696 4.38784 4.40651 4.41598 Beta virt. eigenvalues -- 4.42333 4.44822 4.45899 4.48691 4.49441 Beta virt. eigenvalues -- 4.50323 4.52296 4.53661 4.54084 4.55967 Beta virt. eigenvalues -- 4.57624 4.58283 4.59493 4.61348 4.62306 Beta virt. eigenvalues -- 4.63534 4.64822 4.66966 4.68101 4.71414 Beta virt. eigenvalues -- 4.71981 4.73555 4.75756 4.77014 4.78721 Beta virt. eigenvalues -- 4.80102 4.81919 4.84037 4.85453 4.86548 Beta virt. eigenvalues -- 4.89626 4.91166 4.93876 4.96029 4.96692 Beta virt. eigenvalues -- 4.98518 4.99807 5.00517 5.00930 5.02902 Beta virt. eigenvalues -- 5.05061 5.06866 5.08441 5.11216 5.11962 Beta virt. eigenvalues -- 5.12737 5.15626 5.16221 5.18827 5.19490 Beta virt. eigenvalues -- 5.20151 5.20835 5.23582 5.25368 5.25833 Beta virt. eigenvalues -- 5.26420 5.29399 5.31643 5.34075 5.34517 Beta virt. eigenvalues -- 5.36136 5.38364 5.39903 5.44422 5.45212 Beta virt. eigenvalues -- 5.47440 5.51945 5.55169 5.55893 5.57937 Beta virt. eigenvalues -- 5.59489 5.63457 5.65947 5.66583 5.67968 Beta virt. eigenvalues -- 5.69077 5.75454 5.80997 5.82745 5.87712 Beta virt. eigenvalues -- 5.90089 5.91576 5.92603 5.94294 5.96134 Beta virt. eigenvalues -- 5.97526 6.01011 6.03375 6.05525 6.09110 Beta virt. eigenvalues -- 6.12567 6.20381 6.23964 6.26790 6.27157 Beta virt. eigenvalues -- 6.30520 6.31700 6.32565 6.36696 6.39808 Beta virt. eigenvalues -- 6.41976 6.44454 6.45965 6.51803 6.52451 Beta virt. eigenvalues -- 6.55924 6.57262 6.59826 6.61854 6.63470 Beta virt. eigenvalues -- 6.65677 6.66016 6.72474 6.73028 6.74587 Beta virt. eigenvalues -- 6.77362 6.81389 6.82918 6.85620 6.89266 Beta virt. eigenvalues -- 6.91877 6.94720 6.98418 6.99443 7.01057 Beta virt. eigenvalues -- 7.02500 7.03448 7.10333 7.13045 7.17352 Beta virt. eigenvalues -- 7.19814 7.22265 7.27010 7.27870 7.31797 Beta virt. eigenvalues -- 7.37294 7.40266 7.49893 7.53825 7.59654 Beta virt. eigenvalues -- 7.74567 7.82976 7.85496 7.98454 8.20887 Beta virt. eigenvalues -- 8.33387 8.36130 13.48760 14.96160 15.22729 Beta virt. eigenvalues -- 15.48489 17.38737 17.63896 17.66726 18.21524 Beta virt. eigenvalues -- 19.24368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378241 0.449038 0.003006 -0.004731 -0.017099 -0.009851 2 C 0.449038 6.563024 0.381091 0.446581 -0.443583 -0.185413 3 H 0.003006 0.381091 0.410934 -0.023087 -0.048244 0.019362 4 H -0.004731 0.446581 -0.023087 0.395985 -0.032751 -0.031675 5 C -0.017099 -0.443583 -0.048244 -0.032751 6.068075 0.153948 6 H -0.009851 -0.185413 0.019362 -0.031675 0.153948 0.820729 7 C 0.000657 0.143529 -0.040652 0.010830 -0.139908 -0.114542 8 H 0.000292 -0.044271 -0.021583 -0.000664 -0.032570 0.003255 9 H -0.016106 -0.050069 -0.007485 0.005277 0.030495 -0.023845 10 C 0.002361 0.007735 0.012740 0.001366 -0.048610 0.036841 11 H -0.000135 0.004148 0.002081 -0.000228 0.050180 -0.015341 12 C 0.001745 -0.000261 -0.002341 -0.000180 -0.017225 -0.010912 13 H 0.001286 0.007364 -0.000024 -0.000035 -0.007820 0.002409 14 H 0.000214 -0.003193 -0.000698 -0.000018 0.013525 -0.044737 15 H -0.000229 -0.001219 -0.000300 0.000113 -0.014220 0.004958 16 O -0.005839 0.058342 0.003250 -0.001336 -0.292334 0.008954 17 O -0.005198 -0.017474 0.022701 0.001324 -0.096049 0.009408 18 H 0.000178 -0.009778 0.006283 -0.003444 0.014354 0.007772 19 O 0.000259 -0.003502 -0.000435 -0.000008 0.005618 0.000425 20 O 0.000027 -0.000974 -0.000146 -0.000064 0.006496 0.000221 7 8 9 10 11 12 1 H 0.000657 0.000292 -0.016106 0.002361 -0.000135 0.001745 2 C 0.143529 -0.044271 -0.050069 0.007735 0.004148 -0.000261 3 H -0.040652 -0.021583 -0.007485 0.012740 0.002081 -0.002341 4 H 0.010830 -0.000664 0.005277 0.001366 -0.000228 -0.000180 5 C -0.139908 -0.032570 0.030495 -0.048610 0.050180 -0.017225 6 H -0.114542 0.003255 -0.023845 0.036841 -0.015341 -0.010912 7 C 6.052477 0.607744 0.053816 -0.185659 -0.130326 0.143169 8 H 0.607744 0.717629 -0.236150 -0.200834 -0.077492 0.057547 9 H 0.053816 -0.236150 1.014371 -0.074049 0.051676 -0.120724 10 C -0.185659 -0.200834 -0.074049 6.212985 0.319832 -0.257251 11 H -0.130326 -0.077492 0.051676 0.319832 0.761036 -0.185469 12 C 0.143169 0.057547 -0.120724 -0.257251 -0.185469 6.166635 13 H 0.017168 0.007008 -0.050693 -0.044793 -0.010135 0.387098 14 H 0.003338 0.005224 0.013123 0.073378 0.030198 0.283213 15 H 0.021960 0.008232 -0.014282 -0.127462 -0.091090 0.549905 16 O 0.051668 0.011978 -0.003635 -0.051394 -0.002882 0.014121 17 O -0.066293 -0.027576 0.026032 0.054781 -0.016589 -0.007227 18 H 0.013206 0.002058 -0.001210 -0.007349 0.001607 -0.000030 19 O -0.047317 -0.000604 0.009977 -0.081343 -0.020538 0.069768 20 O -0.051004 -0.005309 -0.002572 -0.114722 0.089855 0.023395 13 14 15 16 17 18 1 H 0.001286 0.000214 -0.000229 -0.005839 -0.005198 0.000178 2 C 0.007364 -0.003193 -0.001219 0.058342 -0.017474 -0.009778 3 H -0.000024 -0.000698 -0.000300 0.003250 0.022701 0.006283 4 H -0.000035 -0.000018 0.000113 -0.001336 0.001324 -0.003444 5 C -0.007820 0.013525 -0.014220 -0.292334 -0.096049 0.014354 6 H 0.002409 -0.044737 0.004958 0.008954 0.009408 0.007772 7 C 0.017168 0.003338 0.021960 0.051668 -0.066293 0.013206 8 H 0.007008 0.005224 0.008232 0.011978 -0.027576 0.002058 9 H -0.050693 0.013123 -0.014282 -0.003635 0.026032 -0.001210 10 C -0.044793 0.073378 -0.127462 -0.051394 0.054781 -0.007349 11 H -0.010135 0.030198 -0.091090 -0.002882 -0.016589 0.001607 12 C 0.387098 0.283213 0.549905 0.014121 -0.007227 -0.000030 13 H 0.406703 -0.021319 -0.000570 -0.001084 -0.000305 -0.000062 14 H -0.021319 0.410053 -0.048423 0.009632 0.001760 -0.000367 15 H -0.000570 -0.048423 0.487639 0.002681 -0.000264 -0.000031 16 O -0.001084 0.009632 0.002681 8.870444 -0.165309 0.010982 17 O -0.000305 0.001760 -0.000264 -0.165309 8.428165 0.134263 18 H -0.000062 -0.000367 -0.000031 0.010982 0.134263 0.709800 19 O 0.024217 -0.012232 0.026688 0.004010 -0.002017 0.000385 20 O 0.005372 0.000080 -0.016755 0.001498 -0.000145 -0.000040 19 20 1 H 0.000259 0.000027 2 C -0.003502 -0.000974 3 H -0.000435 -0.000146 4 H -0.000008 -0.000064 5 C 0.005618 0.006496 6 H 0.000425 0.000221 7 C -0.047317 -0.051004 8 H -0.000604 -0.005309 9 H 0.009977 -0.002572 10 C -0.081343 -0.114722 11 H -0.020538 0.089855 12 C 0.069768 0.023395 13 H 0.024217 0.005372 14 H -0.012232 0.000080 15 H 0.026688 -0.016755 16 O 0.004010 0.001498 17 O -0.002017 -0.000145 18 H 0.000385 -0.000040 19 O 8.570864 -0.294858 20 O -0.294858 8.763272 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000055 -0.000142 -0.000422 -0.000006 0.000588 -0.000331 2 C -0.000142 0.002106 -0.000241 0.000196 -0.003370 0.000228 3 H -0.000422 -0.000241 0.000074 -0.000069 0.001096 -0.000557 4 H -0.000006 0.000196 -0.000069 0.000457 -0.000254 0.000062 5 C 0.000588 -0.003370 0.001096 -0.000254 -0.005917 0.007459 6 H -0.000331 0.000228 -0.000557 0.000062 0.007459 -0.009680 7 C 0.000007 0.001924 -0.000436 -0.000202 -0.008085 -0.001443 8 H -0.000736 -0.002310 0.001854 -0.000433 0.002687 -0.001145 9 H 0.001205 0.000245 -0.000491 0.000202 0.001779 0.005850 10 C 0.000015 0.002195 -0.001019 0.000170 0.004839 0.002820 11 H 0.000112 0.000186 0.000000 -0.000005 -0.003765 0.001994 12 C -0.000283 -0.001112 -0.000227 0.000078 0.004501 -0.004673 13 H -0.000045 -0.000099 -0.000055 0.000012 0.000345 -0.000837 14 H -0.000011 0.000181 0.000039 0.000006 -0.001852 0.001237 15 H -0.000026 -0.000082 -0.000013 0.000002 0.002170 -0.000778 16 O 0.000184 0.000136 0.000429 -0.000266 -0.002677 0.000416 17 O -0.000085 -0.000101 -0.000228 0.000029 0.002102 -0.000536 18 H 0.000004 -0.000150 0.000027 0.000003 -0.000319 0.000007 19 O -0.000046 0.000251 0.000229 0.000023 -0.001341 -0.000004 20 O 0.000012 -0.000058 -0.000027 -0.000012 -0.000042 0.000094 7 8 9 10 11 12 1 H 0.000007 -0.000736 0.001205 0.000015 0.000112 -0.000283 2 C 0.001924 -0.002310 0.000245 0.002195 0.000186 -0.001112 3 H -0.000436 0.001854 -0.000491 -0.001019 0.000000 -0.000227 4 H -0.000202 -0.000433 0.000202 0.000170 -0.000005 0.000078 5 C -0.008085 0.002687 0.001779 0.004839 -0.003765 0.004501 6 H -0.001443 -0.001145 0.005850 0.002820 0.001994 -0.004673 7 C 0.042638 0.020564 -0.017590 -0.038505 -0.008565 -0.002053 8 H 0.020564 0.044265 -0.027564 -0.044598 -0.002936 0.001131 9 H -0.017590 -0.027564 0.017753 0.011948 -0.001866 0.007442 10 C -0.038505 -0.044598 0.011948 0.027023 0.009269 0.014051 11 H -0.008565 -0.002936 -0.001866 0.009269 0.006261 0.007359 12 C -0.002053 0.001131 0.007442 0.014051 0.007359 -0.001334 13 H 0.000886 -0.000950 0.003309 0.003495 0.001869 -0.008123 14 H 0.002996 0.000947 -0.002424 -0.010090 -0.005458 0.011571 15 H -0.004284 -0.000255 0.001481 0.014747 0.006500 -0.009707 16 O 0.002400 0.001969 -0.001840 -0.002184 -0.000529 0.000871 17 O -0.001059 -0.000836 0.000618 0.000710 -0.000130 -0.000247 18 H 0.000265 0.000151 -0.000015 -0.000190 0.000050 0.000021 19 O 0.025447 0.011797 0.001271 -0.018072 -0.010472 -0.016820 20 O -0.010071 -0.001840 -0.000606 0.011359 0.002057 0.002931 13 14 15 16 17 18 1 H -0.000045 -0.000011 -0.000026 0.000184 -0.000085 0.000004 2 C -0.000099 0.000181 -0.000082 0.000136 -0.000101 -0.000150 3 H -0.000055 0.000039 -0.000013 0.000429 -0.000228 0.000027 4 H 0.000012 0.000006 0.000002 -0.000266 0.000029 0.000003 5 C 0.000345 -0.001852 0.002170 -0.002677 0.002102 -0.000319 6 H -0.000837 0.001237 -0.000778 0.000416 -0.000536 0.000007 7 C 0.000886 0.002996 -0.004284 0.002400 -0.001059 0.000265 8 H -0.000950 0.000947 -0.000255 0.001969 -0.000836 0.000151 9 H 0.003309 -0.002424 0.001481 -0.001840 0.000618 -0.000015 10 C 0.003495 -0.010090 0.014747 -0.002184 0.000710 -0.000190 11 H 0.001869 -0.005458 0.006500 -0.000529 -0.000130 0.000050 12 C -0.008123 0.011571 -0.009707 0.000871 -0.000247 0.000021 13 H 0.002085 0.001159 -0.002165 -0.000155 -0.000016 0.000007 14 H 0.001159 -0.007571 0.007801 0.000342 0.000002 0.000007 15 H -0.002165 0.007801 -0.014523 -0.000042 0.000019 -0.000006 16 O -0.000155 0.000342 -0.000042 0.000232 0.000534 -0.000184 17 O -0.000016 0.000002 0.000019 0.000534 -0.001073 0.000456 18 H 0.000007 0.000007 -0.000006 -0.000184 0.000456 -0.000133 19 O 0.004452 0.000880 -0.008427 0.000180 -0.000173 -0.000009 20 O -0.004501 0.000933 0.004438 -0.000077 0.000043 0.000015 19 20 1 H -0.000046 0.000012 2 C 0.000251 -0.000058 3 H 0.000229 -0.000027 4 H 0.000023 -0.000012 5 C -0.001341 -0.000042 6 H -0.000004 0.000094 7 C 0.025447 -0.010071 8 H 0.011797 -0.001840 9 H 0.001271 -0.000606 10 C -0.018072 0.011359 11 H -0.010472 0.002057 12 C -0.016820 0.002931 13 H 0.004452 -0.004501 14 H 0.000880 0.000933 15 H -0.008427 0.004438 16 O 0.000180 -0.000077 17 O -0.000173 0.000043 18 H -0.000009 0.000015 19 O 0.466630 -0.165694 20 O -0.165694 0.870255 Mulliken charges and spin densities: 1 2 1 H 0.221885 0.000048 2 C -1.301115 -0.000016 3 H 0.283547 -0.000038 4 H 0.236743 -0.000008 5 C 0.847718 -0.000055 6 H 0.368032 0.000183 7 C -0.343861 0.004834 8 H 0.226086 0.001761 9 H 0.396053 0.000705 10 C 0.471446 -0.012017 11 H 0.239612 0.001928 12 C -1.094976 0.005377 13 H 0.278215 0.000673 14 H 0.287250 0.000695 15 H 0.212667 -0.003150 16 O -0.523750 -0.000263 17 O -0.273987 0.000027 18 H 0.121423 0.000009 19 O -0.249358 0.290100 20 O -0.403629 0.709206 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.558941 -0.000014 5 C 1.215750 0.000127 7 C 0.278278 0.007300 10 C 0.711058 -0.010089 12 C -0.316845 0.003595 16 O -0.523750 -0.000263 17 O -0.152564 0.000036 19 O -0.249358 0.290100 20 O -0.403629 0.709206 Electronic spatial extent (au): = 1516.1260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0578 Y= -1.6839 Z= 0.3580 Tot= 4.4079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0518 YY= -52.6847 ZZ= -55.7142 XY= -3.5072 XZ= 4.8036 YZ= -0.9755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5683 YY= 2.7989 ZZ= -0.2306 XY= -3.5072 XZ= 4.8036 YZ= -0.9755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.5047 YYY= 10.6269 ZZZ= -0.9794 XYY= -7.4659 XXY= 8.5933 XXZ= 7.5643 XZZ= 1.8017 YZZ= 2.2557 YYZ= -1.5149 XYZ= 1.4650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1317.4791 YYYY= -305.7064 ZZZZ= -268.3237 XXXY= -79.2916 XXXZ= 15.0638 YYYX= -27.4778 YYYZ= 2.4074 ZZZX= -9.7743 ZZZY= -2.5349 XXYY= -236.6651 XXZZ= -267.4508 YYZZ= -97.6042 XXYZ= -1.5259 YYXZ= -5.0129 ZZXY= -0.8451 N-N= 4.972543746580D+02 E-N=-2.161479247072D+03 KE= 4.950165920070D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01600 0.00571 0.00534 2 C(13) -0.00009 -0.10535 -0.03759 -0.03514 3 H(1) 0.00000 0.00425 0.00152 0.00142 4 H(1) -0.00001 -0.03613 -0.01289 -0.01205 5 C(13) -0.00067 -0.75171 -0.26823 -0.25074 6 H(1) 0.00006 0.26589 0.09488 0.08869 7 C(13) 0.00025 0.28302 0.10099 0.09440 8 H(1) -0.00006 -0.25881 -0.09235 -0.08633 9 H(1) -0.00013 -0.59947 -0.21390 -0.19996 10 C(13) -0.01021 -11.47416 -4.09427 -3.82737 11 H(1) 0.00319 14.23789 5.08043 4.74925 12 C(13) 0.00498 5.59538 1.99657 1.86642 13 H(1) -0.00020 -0.90888 -0.32431 -0.30317 14 H(1) -0.00016 -0.72987 -0.26044 -0.24346 15 H(1) -0.00033 -1.46969 -0.52442 -0.49023 16 O(17) 0.00023 -0.13656 -0.04873 -0.04555 17 O(17) 0.00015 -0.08917 -0.03182 -0.02974 18 H(1) 0.00001 0.02294 0.00819 0.00765 19 O(17) 0.04004 -24.27428 -8.66166 -8.09703 20 O(17) 0.03964 -24.03139 -8.57500 -8.01601 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001166 -0.000406 -0.000760 2 Atom 0.001481 -0.000653 -0.000828 3 Atom 0.001544 -0.000772 -0.000771 4 Atom 0.000993 -0.000456 -0.000537 5 Atom 0.002334 -0.001082 -0.001252 6 Atom 0.001927 -0.000945 -0.000982 7 Atom 0.008513 -0.002366 -0.006147 8 Atom 0.008477 -0.004803 -0.003675 9 Atom 0.004574 -0.000203 -0.004371 10 Atom 0.010700 -0.010969 0.000269 11 Atom 0.010570 -0.007963 -0.002606 12 Atom -0.007004 -0.010910 0.017915 13 Atom -0.003207 0.003501 -0.000294 14 Atom 0.000735 -0.003184 0.002449 15 Atom -0.005008 -0.005771 0.010779 16 Atom 0.002477 -0.001443 -0.001034 17 Atom 0.002318 -0.000977 -0.001341 18 Atom 0.001352 -0.000600 -0.000752 19 Atom -0.473468 0.795579 -0.322111 20 Atom -0.916297 1.469539 -0.553242 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000860 0.000201 0.000068 2 Atom 0.000518 -0.000096 -0.000025 3 Atom 0.000264 0.000373 0.000052 4 Atom 0.000335 -0.000121 -0.000034 5 Atom 0.001006 -0.000371 -0.000191 6 Atom 0.001253 -0.001229 -0.000454 7 Atom 0.005180 -0.000852 -0.000181 8 Atom 0.000697 0.003811 0.000100 9 Atom 0.006066 0.001314 0.000715 10 Atom 0.003861 -0.010887 -0.001858 11 Atom -0.005955 -0.010915 0.004788 12 Atom 0.000465 0.003826 -0.012854 13 Atom 0.003346 -0.002833 -0.005757 14 Atom 0.001039 -0.004365 -0.001708 15 Atom 0.003381 -0.004758 -0.006987 16 Atom -0.000330 -0.001482 0.000159 17 Atom -0.000958 -0.000530 0.000110 18 Atom -0.000601 -0.000245 0.000070 19 Atom -0.754170 0.369190 -0.906611 20 Atom -1.351675 0.739503 -1.669963 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.427 -0.153 -0.143 -0.3598 0.6721 0.6472 1 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 0.1986 -0.6226 0.7569 Bcc 0.0016 0.835 0.298 0.278 0.9117 0.4009 0.0905 Baa -0.0008 -0.112 -0.040 -0.037 0.0273 0.0628 0.9977 2 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 -0.2259 0.9726 -0.0550 Bcc 0.0016 0.215 0.077 0.072 0.9738 0.2239 -0.0408 Baa -0.0008 -0.445 -0.159 -0.148 -0.1117 -0.3226 0.9399 3 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1544 0.9400 0.3043 Bcc 0.0016 0.871 0.311 0.291 0.9817 0.1111 0.1548 Baa -0.0005 -0.293 -0.105 -0.098 -0.0028 0.3505 0.9366 4 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.2278 0.9117 -0.3418 Bcc 0.0011 0.574 0.205 0.192 0.9737 0.2143 -0.0773 Baa -0.0014 -0.190 -0.068 -0.063 -0.1584 0.8031 0.5744 5 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 0.2351 -0.5343 0.8119 Bcc 0.0027 0.356 0.127 0.119 0.9590 0.2637 -0.1041 Baa -0.0014 -0.764 -0.273 -0.255 0.3975 -0.1843 0.8989 6 H(1) Bbb -0.0014 -0.754 -0.269 -0.252 -0.2385 0.9252 0.2951 Bcc 0.0028 1.518 0.542 0.506 0.8860 0.3317 -0.3239 Baa -0.0062 -0.832 -0.297 -0.278 0.0782 -0.0586 0.9952 7 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 -0.3657 0.9270 0.0833 Bcc 0.0106 1.426 0.509 0.476 0.9275 0.3704 -0.0511 Baa -0.0049 -2.617 -0.934 -0.873 -0.1985 0.8121 0.5487 8 H(1) Bbb -0.0047 -2.509 -0.895 -0.837 -0.1975 -0.5815 0.7893 Bcc 0.0096 5.126 1.829 1.710 0.9600 0.0483 0.2758 Baa -0.0046 -2.463 -0.879 -0.821 -0.3418 0.3270 0.8810 9 H(1) Bbb -0.0043 -2.271 -0.810 -0.758 -0.4553 0.7625 -0.4597 Bcc 0.0089 4.734 1.689 1.579 0.8221 0.5583 0.1117 Baa -0.0116 -1.562 -0.557 -0.521 -0.1720 0.9851 -0.0036 10 C(13) Bbb -0.0065 -0.878 -0.313 -0.293 0.5166 0.0933 0.8512 Bcc 0.0182 2.439 0.870 0.814 0.8388 0.1446 -0.5249 Baa -0.0108 -5.758 -2.054 -1.921 -0.0525 0.8299 -0.5554 11 H(1) Bbb -0.0081 -4.303 -1.535 -1.435 0.5521 0.4876 0.6764 Bcc 0.0189 10.060 3.590 3.356 0.8322 -0.2712 -0.4837 Baa -0.0162 -2.170 -0.774 -0.724 -0.1985 0.9095 0.3652 12 C(13) Bbb -0.0070 -0.943 -0.336 -0.314 0.9736 0.2258 -0.0330 Bcc 0.0232 3.113 1.111 1.038 0.1125 -0.3490 0.9303 Baa -0.0049 -2.641 -0.942 -0.881 0.7947 0.0939 0.5997 13 H(1) Bbb -0.0043 -2.271 -0.810 -0.758 -0.5079 0.6438 0.5723 Bcc 0.0092 4.912 1.753 1.638 0.3324 0.7594 -0.5593 Baa -0.0037 -1.965 -0.701 -0.656 0.1248 0.9293 0.3476 14 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.7765 -0.3096 0.5488 Bcc 0.0064 3.440 1.227 1.147 -0.6176 -0.2015 0.7603 Baa -0.0092 -4.900 -1.748 -1.634 -0.4829 0.8560 0.1845 15 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 0.8320 0.3829 0.4014 Bcc 0.0149 7.967 2.843 2.657 -0.2730 -0.3473 0.8971 Baa -0.0016 0.115 0.041 0.038 0.3051 -0.3008 0.9036 16 O(17) Bbb -0.0015 0.106 0.038 0.035 0.1762 0.9502 0.2569 Bcc 0.0030 -0.221 -0.079 -0.074 0.9359 -0.0809 -0.3429 Baa -0.0014 0.103 0.037 0.034 0.1712 0.1269 0.9770 17 O(17) Bbb -0.0012 0.089 0.032 0.030 0.2339 0.9581 -0.1655 Bcc 0.0026 -0.192 -0.068 -0.064 0.9571 -0.2568 -0.1343 Baa -0.0008 -0.416 -0.149 -0.139 0.0930 -0.0745 0.9929 18 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 0.2772 0.9597 0.0460 Bcc 0.0016 0.827 0.295 0.276 0.9563 -0.2709 -0.1099 Baa -0.8611 62.306 22.232 20.783 0.5719 0.5786 0.5816 19 O(17) Bbb -0.7742 56.020 19.989 18.686 0.7324 -0.0407 -0.6797 Bcc 1.6353 -118.327 -42.222 -39.469 -0.3696 0.8146 -0.4470 Baa -1.5293 110.660 39.486 36.912 0.8293 0.5059 0.2373 20 O(17) Bbb -1.4850 107.457 38.343 35.844 -0.4232 0.2913 0.8579 Bcc 3.0144 -218.117 -77.830 -72.756 -0.3649 0.8119 -0.4557 --------------------------------------------------------------------------------- 1\1\GINC-NODE354\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.428249 9477,-1.887524704,-1.2355221712\C,-2.5891889425,-0.9376831953,-0.72608 78129\H,-2.7472873934,-0.1720579014,-1.485058192\H,-3.4868601226,-1.02 41524487,-0.114826335\C,-1.3881034323,-0.5989368358,0.1380813755\H,-1. 2650345495,-1.369604978,0.9028370622\C,-0.1060038414,-0.4771851081,-0. 6768615169\H,-0.265714516,0.220138133,-1.4994170148\H,0.1106394811,-1. 4540560794,-1.1157423595\C,1.0931065464,-0.0187641183,0.1336430141\H,0 .9609095885,1.0077887249,0.4713129964\C,1.4675469047,-0.9176916483,1.2 912732247\H,1.5503103956,-1.9565920136,0.9686514149\H,0.712111151,-0.8 483083925,2.0726665464\H,2.4190765648,-0.5997077352,1.7124718036\O,-1. 6173351012,0.5481375183,0.9551538617\O,-1.7227219865,1.6975869658,0.11 60454602\H,-2.6560919676,1.9124771971,0.2038886801\O,2.1910293696,0.01 1805446,-0.8321199031\O,3.2227207991,0.6602071734,-0.3813781342\\Versi on=EM64L-G09RevD.01\State=2-A\HF=-497.8659902\S2=0.754602\S2-1=0.\S2A= 0.750014\RMSD=5.800e-09\RMSF=9.180e-06\Dipole=-1.5976519,-0.6659433,0. 1069274\Quadrupole=-1.8711762,2.1889281,-0.3177519,-2.844905,3.3902133 ,-0.5466554\PG=C01 [X(C5H11O4)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 1 days 20 hours 25 minutes 38.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:38:04 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-r034.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.4282499477,-1.887524704,-1.2355221712 C,0,-2.5891889425,-0.9376831953,-0.7260878129 H,0,-2.7472873934,-0.1720579014,-1.485058192 H,0,-3.4868601226,-1.0241524487,-0.114826335 C,0,-1.3881034323,-0.5989368358,0.1380813755 H,0,-1.2650345495,-1.369604978,0.9028370622 C,0,-0.1060038414,-0.4771851081,-0.6768615169 H,0,-0.265714516,0.220138133,-1.4994170148 H,0,0.1106394811,-1.4540560794,-1.1157423595 C,0,1.0931065464,-0.0187641183,0.1336430141 H,0,0.9609095885,1.0077887249,0.4713129964 C,0,1.4675469047,-0.9176916483,1.2912732247 H,0,1.5503103956,-1.9565920136,0.9686514149 H,0,0.712111151,-0.8483083925,2.0726665464 H,0,2.4190765648,-0.5997077352,1.7124718036 O,0,-1.6173351012,0.5481375183,0.9551538617 O,0,-1.7227219865,1.6975869658,0.1160454602 H,0,-2.6560919676,1.9124771971,0.2038886801 O,0,2.1910293696,0.011805446,-0.8321199031 O,0,3.2227207991,0.6602071734,-0.3813781342 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0896 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5179 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5241 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4269 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5182 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5127 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4626 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.427 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9618 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 107.9538 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.3478 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.1074 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0888 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.7663 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.5032 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.2795 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.2749 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.2276 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6239 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.6212 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.1559 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3495 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.0689 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 113.7715 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.3297 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9892 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.135 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.7557 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.1258 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.2824 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.6719 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 106.0363 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.3856 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9988 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.8467 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.8177 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.9935 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.0517 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0737 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8254 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4157 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.176 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.885 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 59.97 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.6102 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.782 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.363 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 68.0568 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 57.7707 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.6257 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -52.9545 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 52.7624 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -63.7664 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 174.8702 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 174.4209 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 57.8921 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -63.4712 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -74.6956 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 168.7756 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 47.4123 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -67.4852 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 176.4406 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 59.998 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -66.9169 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 59.5748 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 179.4225 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 55.3898 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -178.1185 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -58.2708 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 172.3153 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -61.1929 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 58.6548 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 50.4999 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -70.1087 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 171.1622 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.0345 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 56.4258 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -62.3033 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -66.4932 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 172.8981 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 54.1691 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 165.7967 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 48.8177 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -70.5573 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 110.4363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.428250 -1.887525 -1.235522 2 6 0 -2.589189 -0.937683 -0.726088 3 1 0 -2.747287 -0.172058 -1.485058 4 1 0 -3.486860 -1.024152 -0.114826 5 6 0 -1.388103 -0.598937 0.138081 6 1 0 -1.265035 -1.369605 0.902837 7 6 0 -0.106004 -0.477185 -0.676862 8 1 0 -0.265715 0.220138 -1.499417 9 1 0 0.110639 -1.454056 -1.115742 10 6 0 1.093107 -0.018764 0.133643 11 1 0 0.960910 1.007789 0.471313 12 6 0 1.467547 -0.917692 1.291273 13 1 0 1.550310 -1.956592 0.968651 14 1 0 0.712111 -0.848308 2.072667 15 1 0 2.419077 -0.599708 1.712472 16 8 0 -1.617335 0.548138 0.955154 17 8 0 -1.722722 1.697587 0.116045 18 1 0 -2.656092 1.912477 0.203889 19 8 0 2.191029 0.011805 -0.832120 20 8 0 3.222721 0.660207 -0.381378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089781 0.000000 3 H 1.762634 1.089593 0.000000 4 H 1.766926 1.089464 1.774984 0.000000 5 C 2.151546 1.517941 2.159673 2.156282 0.000000 6 H 2.488753 2.143207 3.055035 2.468093 1.092669 7 C 2.773804 2.526003 2.778968 3.470626 1.524052 8 H 3.031244 2.708712 2.512415 3.720367 2.147566 9 H 2.578411 2.776247 3.153991 3.758810 2.132963 10 C 4.215072 3.891381 4.170410 4.695598 2.548141 11 H 4.773105 4.221591 4.355474 4.924937 2.865392 12 C 4.743680 4.530701 5.101844 5.151175 3.096158 13 H 4.548856 4.587567 5.260665 5.236072 3.341759 14 H 4.678242 4.328926 5.008209 4.737869 2.866306 15 H 5.817707 5.580638 6.090846 6.196714 4.119870 16 O 3.374773 2.445146 2.783902 2.666848 1.426862 17 O 3.895835 2.899069 2.666241 3.251669 2.320878 18 H 4.069869 2.998791 2.684426 3.068477 2.814130 19 O 5.010781 4.874757 4.984687 5.816025 3.758256 20 O 6.257313 6.037414 6.127950 6.922904 4.807804 6 7 8 9 10 6 H 0.000000 7 C 2.152954 0.000000 8 H 3.049057 1.090121 0.000000 9 H 2.444233 1.092624 1.758344 0.000000 10 C 2.824404 1.518201 2.137839 2.141557 0.000000 11 H 3.285276 2.159110 2.451281 3.049981 1.088718 12 C 2.796803 2.558058 3.476608 2.814713 1.512741 13 H 2.876639 2.764007 3.758652 2.582613 2.159039 14 H 2.355707 2.892568 3.854543 3.300704 2.143155 15 H 3.849795 3.478499 4.265733 3.749345 2.142053 16 O 1.950536 2.449262 2.821237 3.359060 2.888382 17 O 3.199404 2.823493 2.629723 3.848554 3.297736 18 H 3.632579 3.604047 3.388092 4.552996 4.217952 19 O 4.106428 2.353631 2.554267 2.560706 1.462555 20 O 5.090117 3.530068 3.689560 3.833334 2.293797 11 12 13 14 15 11 H 0.000000 12 C 2.153251 0.000000 13 H 3.063053 1.090985 0.000000 14 H 2.464007 1.089070 1.774745 0.000000 15 H 2.500154 1.088086 1.774587 1.762179 0.000000 16 O 2.663217 3.431928 4.038295 2.936872 4.264235 17 O 2.793549 4.289366 4.979227 4.029685 4.998063 18 H 3.738004 5.118267 5.766141 4.739099 5.860395 19 O 2.050394 2.428207 2.743699 3.371169 2.626957 20 O 2.442066 2.892778 3.386322 3.821141 2.572438 16 17 18 19 20 16 O 0.000000 17 O 1.427040 0.000000 18 H 1.872121 0.961808 0.000000 19 O 4.240948 4.365584 5.308526 0.000000 20 O 5.022451 5.077499 6.039135 1.299223 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.417151 -1.972036 -1.128894 2 6 0 -2.585137 -0.989250 -0.688964 3 1 0 -2.739323 -0.279569 -1.501240 4 1 0 -3.487525 -1.035672 -0.080300 5 6 0 -1.392210 -0.586148 0.158725 6 1 0 -1.273084 -1.300578 0.976848 7 6 0 -0.103845 -0.517498 -0.652532 8 1 0 -0.258915 0.119566 -1.523432 9 1 0 0.119347 -1.522074 -1.019737 10 6 0 1.087186 0.001193 0.133178 11 1 0 0.949117 1.048502 0.396598 12 6 0 1.454840 -0.812595 1.354228 13 1 0 1.543391 -1.871338 1.106294 14 1 0 0.692815 -0.691055 2.122745 15 1 0 2.401916 -0.462307 1.759537 16 8 0 -1.631606 0.614806 0.891073 17 8 0 -1.733587 1.701899 -0.027769 18 1 0 -2.668292 1.919084 0.037272 19 8 0 2.192894 -0.032399 -0.823560 20 8 0 3.218887 0.649853 -0.411430 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8047873 0.8467789 0.8088470 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 497.2667370619 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 = 497.2543746580 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r034.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) = -497.865990240 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 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 0.94481991D+02 **** Warning!!: The largest beta MO coefficient is 0.77170440D+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= 6.21D+01 1.47D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.97D+00 5.17D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.47D-01 1.48D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.33D-02 9.60D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.87D-04 1.01D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-06 1.27D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-08 1.26D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-10 1.55D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.86D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.51D-14 1.05D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 469 with 63 vectors. Isotropic polarizability for W= 0.000000 83.00 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 -- -19.36562 -19.32334 -19.32021 -19.31467 -10.35851 Alpha occ. eigenvalues -- -10.35176 -10.29818 -10.29058 -10.28539 -1.30097 Alpha occ. eigenvalues -- -1.24649 -1.03282 -0.98746 -0.89076 -0.85343 Alpha occ. eigenvalues -- -0.80442 -0.72277 -0.69099 -0.63362 -0.61206 Alpha occ. eigenvalues -- -0.60233 -0.58741 -0.58381 -0.55116 -0.53317 Alpha occ. eigenvalues -- -0.52547 -0.49535 -0.48780 -0.48393 -0.47973 Alpha occ. eigenvalues -- -0.45369 -0.43542 -0.43119 -0.40064 -0.36735 Alpha occ. eigenvalues -- -0.36027 -0.35756 Alpha virt. eigenvalues -- 0.02373 0.03326 0.03740 0.04180 0.05314 Alpha virt. eigenvalues -- 0.05624 0.05863 0.06376 0.06498 0.07844 Alpha virt. eigenvalues -- 0.08228 0.09046 0.10502 0.10965 0.11209 Alpha virt. eigenvalues -- 0.11602 0.11984 0.12278 0.12555 0.13111 Alpha virt. eigenvalues -- 0.13997 0.14223 0.14483 0.14493 0.15369 Alpha virt. eigenvalues -- 0.15575 0.15901 0.16401 0.17232 0.17430 Alpha virt. eigenvalues -- 0.17486 0.19211 0.19300 0.20215 0.20469 Alpha virt. eigenvalues -- 0.21451 0.21830 0.22152 0.22545 0.23437 Alpha virt. eigenvalues -- 0.23720 0.24295 0.24575 0.25132 0.25263 Alpha virt. eigenvalues -- 0.25652 0.26155 0.26603 0.27762 0.28186 Alpha virt. eigenvalues -- 0.28285 0.29012 0.29555 0.30065 0.30538 Alpha virt. eigenvalues -- 0.31373 0.31546 0.32298 0.32762 0.33096 Alpha virt. eigenvalues -- 0.33352 0.33920 0.34279 0.34315 0.35332 Alpha virt. eigenvalues -- 0.35844 0.36286 0.37278 0.37481 0.37819 Alpha virt. eigenvalues -- 0.38406 0.39004 0.39033 0.39779 0.40267 Alpha virt. eigenvalues -- 0.40861 0.41053 0.41524 0.42014 0.42612 Alpha virt. eigenvalues -- 0.42997 0.43419 0.43776 0.43939 0.44811 Alpha virt. eigenvalues -- 0.45485 0.45714 0.45799 0.46790 0.47216 Alpha virt. eigenvalues -- 0.47589 0.48252 0.49002 0.49117 0.49662 Alpha virt. eigenvalues -- 0.50325 0.51120 0.51698 0.52421 0.52491 Alpha virt. eigenvalues -- 0.53444 0.53595 0.54435 0.55136 0.55734 Alpha virt. eigenvalues -- 0.56608 0.56744 0.57524 0.58455 0.58552 Alpha virt. eigenvalues -- 0.59323 0.59810 0.60496 0.60945 0.61722 Alpha virt. eigenvalues -- 0.62628 0.63260 0.63800 0.64890 0.65283 Alpha virt. eigenvalues -- 0.65947 0.66157 0.66936 0.67551 0.68864 Alpha virt. eigenvalues -- 0.70670 0.71026 0.71360 0.72961 0.73469 Alpha virt. eigenvalues -- 0.73723 0.74409 0.75409 0.75799 0.76829 Alpha virt. eigenvalues -- 0.77195 0.77641 0.78824 0.78985 0.79909 Alpha virt. eigenvalues -- 0.80330 0.80966 0.81247 0.81964 0.82918 Alpha virt. eigenvalues -- 0.83876 0.84385 0.84779 0.85422 0.85738 Alpha virt. eigenvalues -- 0.86326 0.87263 0.87436 0.87998 0.88346 Alpha virt. eigenvalues -- 0.88646 0.89535 0.90585 0.91011 0.91509 Alpha virt. eigenvalues -- 0.92521 0.92993 0.93413 0.93633 0.94898 Alpha virt. eigenvalues -- 0.95197 0.96576 0.97086 0.97414 0.98387 Alpha virt. eigenvalues -- 0.98549 0.98836 0.99592 1.01004 1.01332 Alpha virt. eigenvalues -- 1.01947 1.02582 1.03585 1.03995 1.04623 Alpha virt. eigenvalues -- 1.05149 1.06055 1.06888 1.07325 1.07817 Alpha virt. eigenvalues -- 1.08464 1.09028 1.09761 1.09893 1.11015 Alpha virt. eigenvalues -- 1.11855 1.12793 1.13149 1.13770 1.15022 Alpha virt. eigenvalues -- 1.15341 1.15925 1.16810 1.17606 1.18161 Alpha virt. eigenvalues -- 1.18731 1.19572 1.19929 1.20645 1.21142 Alpha virt. eigenvalues -- 1.22119 1.23638 1.24233 1.24805 1.25677 Alpha virt. eigenvalues -- 1.27307 1.28063 1.28210 1.29504 1.31063 Alpha virt. eigenvalues -- 1.31687 1.32077 1.32368 1.33627 1.34783 Alpha virt. eigenvalues -- 1.35097 1.35443 1.36615 1.37923 1.38578 Alpha virt. eigenvalues -- 1.40032 1.40167 1.40985 1.41845 1.41935 Alpha virt. eigenvalues -- 1.44017 1.44691 1.45109 1.45917 1.46888 Alpha virt. eigenvalues -- 1.47261 1.48220 1.48348 1.49886 1.50378 Alpha virt. eigenvalues -- 1.51821 1.52775 1.52939 1.54327 1.55028 Alpha virt. eigenvalues -- 1.56239 1.56485 1.57733 1.58009 1.59355 Alpha virt. eigenvalues -- 1.59572 1.60182 1.60638 1.60889 1.62090 Alpha virt. eigenvalues -- 1.62725 1.63771 1.64275 1.64513 1.65023 Alpha virt. eigenvalues -- 1.65829 1.67113 1.67757 1.68052 1.69186 Alpha virt. eigenvalues -- 1.70139 1.70669 1.71670 1.71955 1.72748 Alpha virt. eigenvalues -- 1.73253 1.75222 1.75613 1.76630 1.76937 Alpha virt. eigenvalues -- 1.77772 1.78853 1.79423 1.80771 1.81122 Alpha virt. eigenvalues -- 1.81686 1.82523 1.82959 1.84395 1.85310 Alpha virt. eigenvalues -- 1.86596 1.87554 1.88323 1.89063 1.90253 Alpha virt. eigenvalues -- 1.90584 1.91469 1.92148 1.92594 1.93482 Alpha virt. eigenvalues -- 1.95652 1.97039 1.97909 1.99504 2.00067 Alpha virt. eigenvalues -- 2.00509 2.01828 2.02481 2.04197 2.05887 Alpha virt. eigenvalues -- 2.06754 2.06965 2.08860 2.09880 2.10908 Alpha virt. eigenvalues -- 2.11140 2.11519 2.12917 2.12971 2.14131 Alpha virt. eigenvalues -- 2.15255 2.16205 2.16837 2.18570 2.19092 Alpha virt. eigenvalues -- 2.20130 2.21021 2.21512 2.23210 2.24070 Alpha virt. eigenvalues -- 2.25667 2.26808 2.27256 2.28092 2.29171 Alpha virt. eigenvalues -- 2.31637 2.32906 2.34796 2.35037 2.36214 Alpha virt. eigenvalues -- 2.37185 2.39578 2.39839 2.40974 2.41825 Alpha virt. eigenvalues -- 2.43576 2.44629 2.45544 2.46388 2.46979 Alpha virt. eigenvalues -- 2.48591 2.50158 2.50803 2.52044 2.53164 Alpha virt. eigenvalues -- 2.58150 2.58995 2.61572 2.63559 2.64519 Alpha virt. eigenvalues -- 2.65679 2.67500 2.70107 2.71005 2.73320 Alpha virt. eigenvalues -- 2.75915 2.76850 2.78141 2.80489 2.81609 Alpha virt. eigenvalues -- 2.83283 2.84765 2.86508 2.88419 2.89124 Alpha virt. eigenvalues -- 2.93952 2.94814 2.95841 2.97338 3.00290 Alpha virt. eigenvalues -- 3.01998 3.05044 3.06742 3.07486 3.11753 Alpha virt. eigenvalues -- 3.12886 3.15121 3.16215 3.19260 3.19769 Alpha virt. eigenvalues -- 3.20968 3.22511 3.24632 3.25235 3.27808 Alpha virt. eigenvalues -- 3.30201 3.31560 3.32413 3.34355 3.35227 Alpha virt. eigenvalues -- 3.36886 3.39463 3.40059 3.41937 3.43477 Alpha virt. eigenvalues -- 3.44762 3.45372 3.46036 3.47957 3.49269 Alpha virt. eigenvalues -- 3.50336 3.50978 3.52766 3.53576 3.54830 Alpha virt. eigenvalues -- 3.56485 3.57566 3.59817 3.60550 3.62251 Alpha virt. eigenvalues -- 3.62522 3.64930 3.67027 3.68038 3.68631 Alpha virt. eigenvalues -- 3.70452 3.71375 3.72822 3.73660 3.74178 Alpha virt. eigenvalues -- 3.75384 3.75507 3.77657 3.78635 3.79892 Alpha virt. eigenvalues -- 3.80776 3.82747 3.83703 3.84485 3.86745 Alpha virt. eigenvalues -- 3.86972 3.89429 3.92145 3.92799 3.93956 Alpha virt. eigenvalues -- 3.94552 3.95724 3.97902 3.98980 3.99878 Alpha virt. eigenvalues -- 4.02380 4.03683 4.04210 4.04589 4.06366 Alpha virt. eigenvalues -- 4.07447 4.08871 4.09874 4.10974 4.12518 Alpha virt. eigenvalues -- 4.13663 4.15382 4.16139 4.16875 4.19369 Alpha virt. eigenvalues -- 4.21495 4.22050 4.24996 4.25212 4.27551 Alpha virt. eigenvalues -- 4.29852 4.30697 4.32586 4.34918 4.34960 Alpha virt. eigenvalues -- 4.36187 4.37695 4.40416 4.41559 4.42285 Alpha virt. eigenvalues -- 4.44002 4.45545 4.48544 4.49328 4.50146 Alpha virt. eigenvalues -- 4.51909 4.53386 4.53787 4.55815 4.57499 Alpha virt. eigenvalues -- 4.58195 4.59249 4.61158 4.62031 4.63214 Alpha virt. eigenvalues -- 4.64554 4.66567 4.67787 4.71288 4.71830 Alpha virt. eigenvalues -- 4.73294 4.75477 4.76660 4.78565 4.79862 Alpha virt. eigenvalues -- 4.81654 4.83693 4.85367 4.86405 4.89475 Alpha virt. eigenvalues -- 4.90886 4.93663 4.95829 4.96632 4.98469 Alpha virt. eigenvalues -- 4.99697 5.00452 5.00776 5.02816 5.04962 Alpha virt. eigenvalues -- 5.06831 5.08344 5.11161 5.11950 5.12589 Alpha virt. eigenvalues -- 5.15578 5.16172 5.18729 5.19460 5.20106 Alpha virt. eigenvalues -- 5.20803 5.23541 5.25312 5.25791 5.26353 Alpha virt. eigenvalues -- 5.29357 5.31558 5.34047 5.34503 5.36108 Alpha virt. eigenvalues -- 5.38332 5.39884 5.44355 5.45181 5.47394 Alpha virt. eigenvalues -- 5.51904 5.55100 5.55869 5.57873 5.59427 Alpha virt. eigenvalues -- 5.63384 5.65896 5.66498 5.67637 5.69041 Alpha virt. eigenvalues -- 5.74753 5.80945 5.82674 5.87661 5.89894 Alpha virt. eigenvalues -- 5.91264 5.92091 5.93899 5.95245 5.96636 Alpha virt. eigenvalues -- 6.00863 6.02583 6.05145 6.08823 6.11977 Alpha virt. eigenvalues -- 6.19512 6.21443 6.24146 6.26302 6.28795 Alpha virt. eigenvalues -- 6.30750 6.31196 6.36486 6.39653 6.41587 Alpha virt. eigenvalues -- 6.43006 6.45192 6.49436 6.52341 6.55899 Alpha virt. eigenvalues -- 6.56670 6.59301 6.60630 6.62653 6.63898 Alpha virt. eigenvalues -- 6.65610 6.70946 6.72619 6.74363 6.76904 Alpha virt. eigenvalues -- 6.77336 6.80953 6.81402 6.89142 6.91804 Alpha virt. eigenvalues -- 6.93102 6.95432 6.98218 7.00443 7.00863 Alpha virt. eigenvalues -- 7.02793 7.10262 7.12789 7.16804 7.17874 Alpha virt. eigenvalues -- 7.19365 7.26315 7.27341 7.29156 7.36987 Alpha virt. eigenvalues -- 7.39033 7.47499 7.53231 7.59448 7.74558 Alpha virt. eigenvalues -- 7.82609 7.84843 7.97229 8.20883 8.32450 Alpha virt. eigenvalues -- 8.36041 13.45865 14.94735 15.22722 15.48486 Alpha virt. eigenvalues -- 17.38740 17.63905 17.66712 18.21509 19.24367 Beta occ. eigenvalues -- -19.35668 -19.32334 -19.32020 -19.29788 -10.35853 Beta occ. eigenvalues -- -10.35210 -10.29816 -10.29058 -10.28514 -1.27248 Beta occ. eigenvalues -- -1.24648 -1.03264 -0.96338 -0.88323 -0.84328 Beta occ. eigenvalues -- -0.80354 -0.71857 -0.68741 -0.62981 -0.60171 Beta occ. eigenvalues -- -0.59807 -0.57793 -0.55662 -0.54709 -0.52459 Beta occ. eigenvalues -- -0.50974 -0.48949 -0.48387 -0.48326 -0.47060 Beta occ. eigenvalues -- -0.44614 -0.43014 -0.42346 -0.40051 -0.36669 Beta occ. eigenvalues -- -0.34146 Beta virt. eigenvalues -- -0.02427 0.02376 0.03340 0.03755 0.04202 Beta virt. eigenvalues -- 0.05353 0.05668 0.05889 0.06368 0.06553 Beta virt. eigenvalues -- 0.07963 0.08241 0.09075 0.10508 0.10992 Beta virt. eigenvalues -- 0.11224 0.11623 0.12031 0.12327 0.12582 Beta virt. eigenvalues -- 0.13225 0.14101 0.14294 0.14509 0.14536 Beta virt. eigenvalues -- 0.15409 0.15690 0.15936 0.16437 0.17304 Beta virt. eigenvalues -- 0.17484 0.17611 0.19238 0.19427 0.20260 Beta virt. eigenvalues -- 0.20546 0.21496 0.22029 0.22193 0.22621 Beta virt. eigenvalues -- 0.23621 0.24189 0.24508 0.24676 0.25275 Beta virt. eigenvalues -- 0.25461 0.25683 0.26183 0.26895 0.27875 Beta virt. eigenvalues -- 0.28227 0.28382 0.29026 0.29547 0.30154 Beta virt. eigenvalues -- 0.30569 0.31493 0.31573 0.32342 0.32819 Beta virt. eigenvalues -- 0.33107 0.33678 0.33960 0.34315 0.34466 Beta virt. eigenvalues -- 0.35353 0.35904 0.36310 0.37285 0.37520 Beta virt. eigenvalues -- 0.37850 0.38436 0.39021 0.39065 0.39785 Beta virt. eigenvalues -- 0.40281 0.40904 0.41102 0.41611 0.42020 Beta virt. eigenvalues -- 0.42655 0.43009 0.43451 0.43797 0.43951 Beta virt. eigenvalues -- 0.44839 0.45511 0.45778 0.45813 0.46809 Beta virt. eigenvalues -- 0.47314 0.47609 0.48252 0.49014 0.49128 Beta virt. eigenvalues -- 0.49692 0.50340 0.51161 0.51737 0.52432 Beta virt. eigenvalues -- 0.52526 0.53473 0.53612 0.54481 0.55148 Beta virt. eigenvalues -- 0.55756 0.56617 0.56796 0.57564 0.58454 Beta virt. eigenvalues -- 0.58573 0.59387 0.59821 0.60529 0.61029 Beta virt. eigenvalues -- 0.61741 0.62713 0.63315 0.63873 0.64931 Beta virt. eigenvalues -- 0.65303 0.65996 0.66253 0.66996 0.67586 Beta virt. eigenvalues -- 0.69135 0.70697 0.71045 0.71444 0.72973 Beta virt. eigenvalues -- 0.73563 0.73820 0.74579 0.75458 0.75860 Beta virt. eigenvalues -- 0.76882 0.77252 0.77723 0.78940 0.79255 Beta virt. eigenvalues -- 0.80104 0.80346 0.81111 0.81573 0.82026 Beta virt. eigenvalues -- 0.82931 0.83918 0.84578 0.84885 0.85519 Beta virt. eigenvalues -- 0.85775 0.86401 0.87344 0.87487 0.88087 Beta virt. eigenvalues -- 0.88465 0.88699 0.89608 0.90613 0.91044 Beta virt. eigenvalues -- 0.91526 0.92617 0.93028 0.93520 0.93647 Beta virt. eigenvalues -- 0.94963 0.95269 0.96616 0.97152 0.97433 Beta virt. eigenvalues -- 0.98519 0.98583 0.98967 0.99699 1.01034 Beta virt. eigenvalues -- 1.01352 1.01983 1.02640 1.03701 1.04187 Beta virt. eigenvalues -- 1.04669 1.05223 1.06072 1.06923 1.07386 Beta virt. eigenvalues -- 1.07898 1.08532 1.09099 1.09815 1.09951 Beta virt. eigenvalues -- 1.11068 1.11931 1.12821 1.13197 1.13849 Beta virt. eigenvalues -- 1.15123 1.15381 1.15976 1.16840 1.17658 Beta virt. eigenvalues -- 1.18202 1.18781 1.19609 1.20009 1.20687 Beta virt. eigenvalues -- 1.21199 1.22163 1.23733 1.24274 1.24872 Beta virt. eigenvalues -- 1.25719 1.27344 1.28098 1.28291 1.29526 Beta virt. eigenvalues -- 1.31096 1.31704 1.32129 1.32450 1.33638 Beta virt. eigenvalues -- 1.34893 1.35184 1.35511 1.36703 1.37979 Beta virt. eigenvalues -- 1.38732 1.40064 1.40388 1.41042 1.41859 Beta virt. eigenvalues -- 1.42053 1.44187 1.44766 1.45179 1.45978 Beta virt. eigenvalues -- 1.47135 1.47405 1.48311 1.48576 1.50062 Beta virt. eigenvalues -- 1.50428 1.51868 1.52922 1.53100 1.54418 Beta virt. eigenvalues -- 1.55041 1.56285 1.56601 1.57773 1.58042 Beta virt. eigenvalues -- 1.59408 1.59611 1.60249 1.60682 1.60957 Beta virt. eigenvalues -- 1.62128 1.62791 1.63801 1.64348 1.64635 Beta virt. eigenvalues -- 1.65131 1.65879 1.67186 1.67818 1.68121 Beta virt. eigenvalues -- 1.69227 1.70180 1.70756 1.71744 1.72044 Beta virt. eigenvalues -- 1.72806 1.73320 1.75259 1.75695 1.76666 Beta virt. eigenvalues -- 1.76985 1.77851 1.78984 1.79491 1.80849 Beta virt. eigenvalues -- 1.81164 1.81765 1.82561 1.83048 1.84465 Beta virt. eigenvalues -- 1.85409 1.86679 1.87607 1.88386 1.89109 Beta virt. eigenvalues -- 1.90328 1.90665 1.91627 1.92197 1.92666 Beta virt. eigenvalues -- 1.93667 1.95793 1.97133 1.97965 1.99640 Beta virt. eigenvalues -- 2.00191 2.00581 2.02066 2.02684 2.04359 Beta virt. eigenvalues -- 2.06153 2.07016 2.07722 2.09153 2.10017 Beta virt. eigenvalues -- 2.11243 2.11628 2.12012 2.12981 2.13741 Beta virt. eigenvalues -- 2.14313 2.15454 2.16560 2.17265 2.18724 Beta virt. eigenvalues -- 2.19233 2.20442 2.21439 2.21837 2.23623 Beta virt. eigenvalues -- 2.24219 2.26141 2.27047 2.27602 2.28695 Beta virt. eigenvalues -- 2.29649 2.32017 2.32992 2.34953 2.35134 Beta virt. eigenvalues -- 2.36485 2.37442 2.39696 2.40002 2.41090 Beta virt. eigenvalues -- 2.42332 2.43804 2.44920 2.45707 2.46747 Beta virt. eigenvalues -- 2.47189 2.48681 2.50310 2.51039 2.52224 Beta virt. eigenvalues -- 2.53369 2.58310 2.59475 2.61762 2.63934 Beta virt. eigenvalues -- 2.64639 2.65728 2.67879 2.70214 2.71395 Beta virt. eigenvalues -- 2.73442 2.76176 2.76961 2.78434 2.80765 Beta virt. eigenvalues -- 2.81815 2.83456 2.84946 2.86538 2.88604 Beta virt. eigenvalues -- 2.89529 2.94414 2.95008 2.96037 2.97428 Beta virt. eigenvalues -- 3.00421 3.02383 3.05384 3.06992 3.07731 Beta virt. eigenvalues -- 3.11949 3.13008 3.15199 3.16365 3.19342 Beta virt. eigenvalues -- 3.19868 3.21148 3.22697 3.24877 3.26482 Beta virt. eigenvalues -- 3.27842 3.30252 3.31654 3.32524 3.34650 Beta virt. eigenvalues -- 3.35625 3.37148 3.39568 3.40163 3.42210 Beta virt. eigenvalues -- 3.43575 3.44967 3.45454 3.46083 3.48071 Beta virt. eigenvalues -- 3.49350 3.50404 3.51061 3.52891 3.53645 Beta virt. eigenvalues -- 3.54910 3.56557 3.57592 3.59876 3.60568 Beta virt. eigenvalues -- 3.62315 3.62556 3.64973 3.67092 3.68101 Beta virt. eigenvalues -- 3.68700 3.70500 3.71419 3.72845 3.73704 Beta virt. eigenvalues -- 3.74198 3.75453 3.75550 3.77680 3.78676 Beta virt. eigenvalues -- 3.80002 3.80881 3.82807 3.83745 3.84521 Beta virt. eigenvalues -- 3.86834 3.87040 3.89453 3.92290 3.92839 Beta virt. eigenvalues -- 3.93991 3.94660 3.95779 3.97963 3.99042 Beta virt. eigenvalues -- 3.99920 4.02471 4.03731 4.04344 4.04645 Beta virt. eigenvalues -- 4.06404 4.07501 4.08893 4.09925 4.11035 Beta virt. eigenvalues -- 4.12580 4.13705 4.15510 4.16222 4.17002 Beta virt. eigenvalues -- 4.19507 4.21564 4.22177 4.25081 4.25370 Beta virt. eigenvalues -- 4.27717 4.29885 4.31553 4.32641 4.35002 Beta virt. eigenvalues -- 4.35078 4.36696 4.38784 4.40651 4.41598 Beta virt. eigenvalues -- 4.42333 4.44822 4.45899 4.48691 4.49441 Beta virt. eigenvalues -- 4.50323 4.52296 4.53661 4.54084 4.55967 Beta virt. eigenvalues -- 4.57624 4.58283 4.59493 4.61348 4.62306 Beta virt. eigenvalues -- 4.63534 4.64822 4.66966 4.68101 4.71414 Beta virt. eigenvalues -- 4.71981 4.73555 4.75756 4.77014 4.78721 Beta virt. eigenvalues -- 4.80102 4.81919 4.84037 4.85453 4.86548 Beta virt. eigenvalues -- 4.89626 4.91166 4.93876 4.96029 4.96692 Beta virt. eigenvalues -- 4.98518 4.99807 5.00517 5.00930 5.02902 Beta virt. eigenvalues -- 5.05061 5.06866 5.08441 5.11216 5.11962 Beta virt. eigenvalues -- 5.12737 5.15626 5.16221 5.18827 5.19490 Beta virt. eigenvalues -- 5.20151 5.20835 5.23582 5.25368 5.25833 Beta virt. eigenvalues -- 5.26420 5.29399 5.31643 5.34075 5.34517 Beta virt. eigenvalues -- 5.36136 5.38364 5.39903 5.44422 5.45212 Beta virt. eigenvalues -- 5.47440 5.51945 5.55169 5.55893 5.57937 Beta virt. eigenvalues -- 5.59489 5.63457 5.65947 5.66583 5.67968 Beta virt. eigenvalues -- 5.69077 5.75454 5.80997 5.82745 5.87712 Beta virt. eigenvalues -- 5.90089 5.91576 5.92603 5.94294 5.96134 Beta virt. eigenvalues -- 5.97526 6.01011 6.03375 6.05525 6.09110 Beta virt. eigenvalues -- 6.12567 6.20381 6.23964 6.26790 6.27157 Beta virt. eigenvalues -- 6.30520 6.31700 6.32565 6.36696 6.39808 Beta virt. eigenvalues -- 6.41976 6.44454 6.45965 6.51803 6.52451 Beta virt. eigenvalues -- 6.55924 6.57262 6.59826 6.61854 6.63470 Beta virt. eigenvalues -- 6.65677 6.66016 6.72474 6.73028 6.74587 Beta virt. eigenvalues -- 6.77362 6.81389 6.82918 6.85620 6.89266 Beta virt. eigenvalues -- 6.91877 6.94720 6.98418 6.99443 7.01057 Beta virt. eigenvalues -- 7.02500 7.03448 7.10333 7.13045 7.17352 Beta virt. eigenvalues -- 7.19814 7.22265 7.27010 7.27870 7.31797 Beta virt. eigenvalues -- 7.37294 7.40266 7.49893 7.53825 7.59654 Beta virt. eigenvalues -- 7.74567 7.82976 7.85496 7.98454 8.20887 Beta virt. eigenvalues -- 8.33387 8.36130 13.48760 14.96160 15.22729 Beta virt. eigenvalues -- 15.48489 17.38737 17.63896 17.66726 18.21524 Beta virt. eigenvalues -- 19.24368 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378241 0.449038 0.003006 -0.004731 -0.017099 -0.009851 2 C 0.449038 6.563024 0.381091 0.446581 -0.443583 -0.185413 3 H 0.003006 0.381091 0.410934 -0.023087 -0.048244 0.019362 4 H -0.004731 0.446581 -0.023087 0.395985 -0.032751 -0.031675 5 C -0.017099 -0.443583 -0.048244 -0.032751 6.068075 0.153948 6 H -0.009851 -0.185413 0.019362 -0.031675 0.153948 0.820729 7 C 0.000657 0.143529 -0.040652 0.010830 -0.139908 -0.114542 8 H 0.000292 -0.044271 -0.021583 -0.000664 -0.032570 0.003255 9 H -0.016106 -0.050069 -0.007485 0.005277 0.030495 -0.023845 10 C 0.002361 0.007735 0.012740 0.001366 -0.048610 0.036841 11 H -0.000135 0.004148 0.002081 -0.000228 0.050180 -0.015341 12 C 0.001745 -0.000261 -0.002341 -0.000180 -0.017225 -0.010912 13 H 0.001286 0.007364 -0.000024 -0.000035 -0.007820 0.002409 14 H 0.000214 -0.003193 -0.000698 -0.000018 0.013525 -0.044737 15 H -0.000229 -0.001219 -0.000300 0.000113 -0.014220 0.004958 16 O -0.005839 0.058342 0.003250 -0.001336 -0.292333 0.008954 17 O -0.005198 -0.017474 0.022701 0.001324 -0.096049 0.009408 18 H 0.000178 -0.009778 0.006283 -0.003444 0.014354 0.007772 19 O 0.000259 -0.003502 -0.000435 -0.000008 0.005618 0.000425 20 O 0.000027 -0.000974 -0.000146 -0.000064 0.006496 0.000221 7 8 9 10 11 12 1 H 0.000657 0.000292 -0.016106 0.002361 -0.000135 0.001745 2 C 0.143529 -0.044271 -0.050069 0.007735 0.004148 -0.000261 3 H -0.040652 -0.021583 -0.007485 0.012740 0.002081 -0.002341 4 H 0.010830 -0.000664 0.005277 0.001366 -0.000228 -0.000180 5 C -0.139908 -0.032570 0.030495 -0.048610 0.050180 -0.017225 6 H -0.114542 0.003255 -0.023845 0.036841 -0.015341 -0.010912 7 C 6.052477 0.607744 0.053816 -0.185659 -0.130326 0.143169 8 H 0.607744 0.717629 -0.236150 -0.200834 -0.077492 0.057547 9 H 0.053816 -0.236150 1.014371 -0.074049 0.051676 -0.120724 10 C -0.185659 -0.200834 -0.074049 6.212986 0.319832 -0.257251 11 H -0.130326 -0.077492 0.051676 0.319832 0.761036 -0.185469 12 C 0.143169 0.057547 -0.120724 -0.257251 -0.185469 6.166636 13 H 0.017168 0.007008 -0.050693 -0.044793 -0.010135 0.387098 14 H 0.003338 0.005224 0.013123 0.073378 0.030198 0.283213 15 H 0.021960 0.008232 -0.014282 -0.127462 -0.091090 0.549905 16 O 0.051669 0.011978 -0.003635 -0.051394 -0.002882 0.014121 17 O -0.066293 -0.027576 0.026032 0.054781 -0.016589 -0.007227 18 H 0.013206 0.002058 -0.001210 -0.007349 0.001607 -0.000030 19 O -0.047317 -0.000604 0.009977 -0.081343 -0.020538 0.069768 20 O -0.051003 -0.005309 -0.002572 -0.114722 0.089855 0.023395 13 14 15 16 17 18 1 H 0.001286 0.000214 -0.000229 -0.005839 -0.005198 0.000178 2 C 0.007364 -0.003193 -0.001219 0.058342 -0.017474 -0.009778 3 H -0.000024 -0.000698 -0.000300 0.003250 0.022701 0.006283 4 H -0.000035 -0.000018 0.000113 -0.001336 0.001324 -0.003444 5 C -0.007820 0.013525 -0.014220 -0.292333 -0.096049 0.014354 6 H 0.002409 -0.044737 0.004958 0.008954 0.009408 0.007772 7 C 0.017168 0.003338 0.021960 0.051669 -0.066293 0.013206 8 H 0.007008 0.005224 0.008232 0.011978 -0.027576 0.002058 9 H -0.050693 0.013123 -0.014282 -0.003635 0.026032 -0.001210 10 C -0.044793 0.073378 -0.127462 -0.051394 0.054781 -0.007349 11 H -0.010135 0.030198 -0.091090 -0.002882 -0.016589 0.001607 12 C 0.387098 0.283213 0.549905 0.014121 -0.007227 -0.000030 13 H 0.406703 -0.021319 -0.000570 -0.001084 -0.000305 -0.000062 14 H -0.021319 0.410053 -0.048423 0.009632 0.001760 -0.000367 15 H -0.000570 -0.048423 0.487639 0.002681 -0.000264 -0.000031 16 O -0.001084 0.009632 0.002681 8.870445 -0.165309 0.010982 17 O -0.000305 0.001760 -0.000264 -0.165309 8.428165 0.134263 18 H -0.000062 -0.000367 -0.000031 0.010982 0.134263 0.709801 19 O 0.024216 -0.012232 0.026688 0.004010 -0.002017 0.000385 20 O 0.005372 0.000080 -0.016755 0.001498 -0.000145 -0.000040 19 20 1 H 0.000259 0.000027 2 C -0.003502 -0.000974 3 H -0.000435 -0.000146 4 H -0.000008 -0.000064 5 C 0.005618 0.006496 6 H 0.000425 0.000221 7 C -0.047317 -0.051003 8 H -0.000604 -0.005309 9 H 0.009977 -0.002572 10 C -0.081343 -0.114722 11 H -0.020538 0.089855 12 C 0.069768 0.023395 13 H 0.024216 0.005372 14 H -0.012232 0.000080 15 H 0.026688 -0.016755 16 O 0.004010 0.001498 17 O -0.002017 -0.000145 18 H 0.000385 -0.000040 19 O 8.570865 -0.294858 20 O -0.294858 8.763271 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000055 -0.000142 -0.000422 -0.000006 0.000588 -0.000331 2 C -0.000142 0.002106 -0.000241 0.000196 -0.003370 0.000228 3 H -0.000422 -0.000241 0.000074 -0.000069 0.001096 -0.000557 4 H -0.000006 0.000196 -0.000069 0.000457 -0.000254 0.000062 5 C 0.000588 -0.003370 0.001096 -0.000254 -0.005918 0.007459 6 H -0.000331 0.000228 -0.000557 0.000062 0.007459 -0.009680 7 C 0.000007 0.001924 -0.000436 -0.000202 -0.008085 -0.001443 8 H -0.000736 -0.002310 0.001854 -0.000433 0.002687 -0.001145 9 H 0.001205 0.000245 -0.000491 0.000202 0.001779 0.005850 10 C 0.000015 0.002195 -0.001019 0.000170 0.004839 0.002820 11 H 0.000112 0.000186 0.000000 -0.000005 -0.003765 0.001994 12 C -0.000283 -0.001112 -0.000227 0.000078 0.004501 -0.004673 13 H -0.000045 -0.000099 -0.000055 0.000012 0.000345 -0.000837 14 H -0.000011 0.000181 0.000039 0.000006 -0.001852 0.001237 15 H -0.000026 -0.000082 -0.000013 0.000002 0.002170 -0.000778 16 O 0.000184 0.000136 0.000429 -0.000266 -0.002677 0.000416 17 O -0.000085 -0.000101 -0.000228 0.000029 0.002102 -0.000536 18 H 0.000004 -0.000150 0.000027 0.000003 -0.000319 0.000007 19 O -0.000046 0.000251 0.000229 0.000023 -0.001341 -0.000004 20 O 0.000012 -0.000058 -0.000027 -0.000012 -0.000042 0.000094 7 8 9 10 11 12 1 H 0.000007 -0.000736 0.001205 0.000015 0.000112 -0.000283 2 C 0.001924 -0.002310 0.000245 0.002195 0.000186 -0.001112 3 H -0.000436 0.001854 -0.000491 -0.001019 0.000000 -0.000227 4 H -0.000202 -0.000433 0.000202 0.000170 -0.000005 0.000078 5 C -0.008085 0.002687 0.001779 0.004839 -0.003765 0.004501 6 H -0.001443 -0.001145 0.005850 0.002820 0.001994 -0.004673 7 C 0.042638 0.020564 -0.017590 -0.038505 -0.008565 -0.002053 8 H 0.020564 0.044266 -0.027564 -0.044599 -0.002936 0.001131 9 H -0.017590 -0.027564 0.017753 0.011948 -0.001866 0.007442 10 C -0.038505 -0.044599 0.011948 0.027023 0.009269 0.014051 11 H -0.008565 -0.002936 -0.001866 0.009269 0.006261 0.007359 12 C -0.002053 0.001131 0.007442 0.014051 0.007359 -0.001334 13 H 0.000886 -0.000950 0.003309 0.003495 0.001869 -0.008123 14 H 0.002996 0.000947 -0.002424 -0.010090 -0.005458 0.011571 15 H -0.004284 -0.000255 0.001481 0.014747 0.006500 -0.009707 16 O 0.002400 0.001969 -0.001840 -0.002184 -0.000529 0.000871 17 O -0.001059 -0.000836 0.000618 0.000710 -0.000130 -0.000247 18 H 0.000265 0.000151 -0.000015 -0.000190 0.000050 0.000021 19 O 0.025446 0.011797 0.001271 -0.018072 -0.010472 -0.016820 20 O -0.010071 -0.001840 -0.000606 0.011359 0.002057 0.002931 13 14 15 16 17 18 1 H -0.000045 -0.000011 -0.000026 0.000184 -0.000085 0.000004 2 C -0.000099 0.000181 -0.000082 0.000136 -0.000101 -0.000150 3 H -0.000055 0.000039 -0.000013 0.000429 -0.000228 0.000027 4 H 0.000012 0.000006 0.000002 -0.000266 0.000029 0.000003 5 C 0.000345 -0.001852 0.002170 -0.002677 0.002102 -0.000319 6 H -0.000837 0.001237 -0.000778 0.000416 -0.000536 0.000007 7 C 0.000886 0.002996 -0.004284 0.002400 -0.001059 0.000265 8 H -0.000950 0.000947 -0.000255 0.001969 -0.000836 0.000151 9 H 0.003309 -0.002424 0.001481 -0.001840 0.000618 -0.000015 10 C 0.003495 -0.010090 0.014747 -0.002184 0.000710 -0.000190 11 H 0.001869 -0.005458 0.006500 -0.000529 -0.000130 0.000050 12 C -0.008123 0.011571 -0.009707 0.000871 -0.000247 0.000021 13 H 0.002085 0.001159 -0.002165 -0.000155 -0.000016 0.000007 14 H 0.001159 -0.007571 0.007801 0.000342 0.000002 0.000007 15 H -0.002165 0.007801 -0.014523 -0.000042 0.000019 -0.000006 16 O -0.000155 0.000342 -0.000042 0.000232 0.000534 -0.000184 17 O -0.000016 0.000002 0.000019 0.000534 -0.001073 0.000456 18 H 0.000007 0.000007 -0.000006 -0.000184 0.000456 -0.000133 19 O 0.004452 0.000880 -0.008427 0.000180 -0.000173 -0.000009 20 O -0.004501 0.000933 0.004438 -0.000077 0.000043 0.000015 19 20 1 H -0.000046 0.000012 2 C 0.000251 -0.000058 3 H 0.000229 -0.000027 4 H 0.000023 -0.000012 5 C -0.001341 -0.000042 6 H -0.000004 0.000094 7 C 0.025446 -0.010071 8 H 0.011797 -0.001840 9 H 0.001271 -0.000606 10 C -0.018072 0.011359 11 H -0.010472 0.002057 12 C -0.016820 0.002931 13 H 0.004452 -0.004501 14 H 0.000880 0.000933 15 H -0.008427 0.004438 16 O 0.000180 -0.000077 17 O -0.000173 0.000043 18 H -0.000009 0.000015 19 O 0.466629 -0.165694 20 O -0.165694 0.870255 Mulliken charges and spin densities: 1 2 1 H 0.221885 0.000048 2 C -1.301115 -0.000016 3 H 0.283547 -0.000038 4 H 0.236743 -0.000008 5 C 0.847718 -0.000055 6 H 0.368032 0.000183 7 C -0.343862 0.004834 8 H 0.226086 0.001761 9 H 0.396053 0.000705 10 C 0.471445 -0.012017 11 H 0.239613 0.001928 12 C -1.094977 0.005376 13 H 0.278215 0.000673 14 H 0.287250 0.000695 15 H 0.212667 -0.003150 16 O -0.523750 -0.000263 17 O -0.273987 0.000027 18 H 0.121423 0.000009 19 O -0.249359 0.290100 20 O -0.403628 0.709207 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.558941 -0.000014 5 C 1.215750 0.000127 7 C 0.278278 0.007300 10 C 0.711058 -0.010089 12 C -0.316845 0.003595 16 O -0.523750 -0.000263 17 O -0.152563 0.000036 19 O -0.249359 0.290100 20 O -0.403628 0.709207 APT charges: 1 1 H 0.009539 2 C -0.022198 3 H 0.006960 4 H -0.014561 5 C 0.474110 6 H -0.028686 7 C -0.026821 8 H 0.003376 9 H -0.002122 10 C 0.439846 11 H -0.017084 12 C -0.031773 13 H -0.001217 14 H 0.021437 15 H 0.020253 16 O -0.341088 17 O -0.295282 18 H 0.251893 19 O -0.324094 20 O -0.122485 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.020261 5 C 0.445424 7 C -0.025567 10 C 0.422762 12 C 0.008699 16 O -0.341088 17 O -0.043390 19 O -0.324094 20 O -0.122485 Electronic spatial extent (au): = 1516.1260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0578 Y= -1.6839 Z= 0.3580 Tot= 4.4079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0518 YY= -52.6847 ZZ= -55.7142 XY= -3.5072 XZ= 4.8036 YZ= -0.9755 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5682 YY= 2.7989 ZZ= -0.2306 XY= -3.5072 XZ= 4.8036 YZ= -0.9755 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.5046 YYY= 10.6269 ZZZ= -0.9794 XYY= -7.4659 XXY= 8.5933 XXZ= 7.5643 XZZ= 1.8017 YZZ= 2.2557 YYZ= -1.5149 XYZ= 1.4650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1317.4788 YYYY= -305.7064 ZZZZ= -268.3237 XXXY= -79.2915 XXXZ= 15.0638 YYYX= -27.4778 YYYZ= 2.4074 ZZZX= -9.7743 ZZZY= -2.5349 XXYY= -236.6650 XXZZ= -267.4508 YYZZ= -97.6042 XXYZ= -1.5259 YYXZ= -5.0129 ZZXY= -0.8451 N-N= 4.972543746580D+02 E-N=-2.161479251683D+03 KE= 4.950165919760D+02 Exact polarizability: 96.089 3.692 78.975 2.163 -1.080 73.934 Approx polarizability: 89.989 3.030 88.311 0.936 -1.633 83.200 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01600 0.00571 0.00534 2 C(13) -0.00009 -0.10535 -0.03759 -0.03514 3 H(1) 0.00000 0.00425 0.00152 0.00142 4 H(1) -0.00001 -0.03613 -0.01289 -0.01205 5 C(13) -0.00067 -0.75171 -0.26823 -0.25074 6 H(1) 0.00006 0.26589 0.09488 0.08869 7 C(13) 0.00025 0.28301 0.10099 0.09440 8 H(1) -0.00006 -0.25881 -0.09235 -0.08633 9 H(1) -0.00013 -0.59946 -0.21390 -0.19996 10 C(13) -0.01021 -11.47414 -4.09426 -3.82736 11 H(1) 0.00319 14.23792 5.08044 4.74926 12 C(13) 0.00498 5.59538 1.99657 1.86642 13 H(1) -0.00020 -0.90888 -0.32431 -0.30317 14 H(1) -0.00016 -0.72988 -0.26044 -0.24346 15 H(1) -0.00033 -1.46967 -0.52442 -0.49023 16 O(17) 0.00023 -0.13656 -0.04873 -0.04555 17 O(17) 0.00015 -0.08917 -0.03182 -0.02974 18 H(1) 0.00001 0.02294 0.00819 0.00765 19 O(17) 0.04004 -24.27419 -8.66164 -8.09700 20 O(17) 0.03964 -24.03142 -8.57501 -8.01602 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001166 -0.000406 -0.000760 2 Atom 0.001481 -0.000653 -0.000828 3 Atom 0.001544 -0.000772 -0.000771 4 Atom 0.000993 -0.000456 -0.000537 5 Atom 0.002334 -0.001082 -0.001252 6 Atom 0.001927 -0.000945 -0.000982 7 Atom 0.008513 -0.002366 -0.006147 8 Atom 0.008477 -0.004803 -0.003675 9 Atom 0.004574 -0.000203 -0.004371 10 Atom 0.010700 -0.010969 0.000269 11 Atom 0.010570 -0.007963 -0.002606 12 Atom -0.007004 -0.010910 0.017914 13 Atom -0.003207 0.003501 -0.000294 14 Atom 0.000735 -0.003184 0.002449 15 Atom -0.005008 -0.005771 0.010779 16 Atom 0.002477 -0.001443 -0.001034 17 Atom 0.002318 -0.000977 -0.001341 18 Atom 0.001352 -0.000600 -0.000752 19 Atom -0.473468 0.795583 -0.322115 20 Atom -0.916294 1.469549 -0.553255 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000860 0.000201 0.000068 2 Atom 0.000518 -0.000096 -0.000025 3 Atom 0.000264 0.000373 0.000052 4 Atom 0.000335 -0.000121 -0.000034 5 Atom 0.001006 -0.000371 -0.000191 6 Atom 0.001253 -0.001229 -0.000454 7 Atom 0.005180 -0.000852 -0.000181 8 Atom 0.000697 0.003811 0.000100 9 Atom 0.006066 0.001314 0.000715 10 Atom 0.003861 -0.010887 -0.001858 11 Atom -0.005955 -0.010915 0.004788 12 Atom 0.000465 0.003826 -0.012854 13 Atom 0.003346 -0.002833 -0.005757 14 Atom 0.001039 -0.004365 -0.001708 15 Atom 0.003381 -0.004758 -0.006987 16 Atom -0.000330 -0.001482 0.000159 17 Atom -0.000958 -0.000530 0.000110 18 Atom -0.000601 -0.000245 0.000070 19 Atom -0.754170 0.369187 -0.906607 20 Atom -1.351682 0.739500 -1.669954 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0008 -0.427 -0.153 -0.143 -0.3598 0.6721 0.6472 1 H(1) Bbb -0.0008 -0.407 -0.145 -0.136 0.1986 -0.6226 0.7569 Bcc 0.0016 0.835 0.298 0.278 0.9117 0.4009 0.0905 Baa -0.0008 -0.112 -0.040 -0.037 0.0273 0.0628 0.9977 2 C(13) Bbb -0.0008 -0.104 -0.037 -0.035 -0.2259 0.9726 -0.0550 Bcc 0.0016 0.215 0.077 0.072 0.9738 0.2239 -0.0408 Baa -0.0008 -0.445 -0.159 -0.148 -0.1117 -0.3226 0.9399 3 H(1) Bbb -0.0008 -0.426 -0.152 -0.142 -0.1544 0.9400 0.3043 Bcc 0.0016 0.871 0.311 0.291 0.9817 0.1111 0.1548 Baa -0.0005 -0.293 -0.105 -0.098 -0.0028 0.3505 0.9366 4 H(1) Bbb -0.0005 -0.281 -0.100 -0.094 -0.2278 0.9117 -0.3418 Bcc 0.0011 0.574 0.205 0.192 0.9737 0.2143 -0.0773 Baa -0.0014 -0.190 -0.068 -0.063 -0.1584 0.8031 0.5744 5 C(13) Bbb -0.0012 -0.166 -0.059 -0.055 0.2351 -0.5343 0.8119 Bcc 0.0027 0.356 0.127 0.119 0.9590 0.2637 -0.1041 Baa -0.0014 -0.764 -0.273 -0.255 0.3975 -0.1843 0.8989 6 H(1) Bbb -0.0014 -0.754 -0.269 -0.252 -0.2385 0.9252 0.2951 Bcc 0.0028 1.518 0.542 0.506 0.8860 0.3317 -0.3239 Baa -0.0062 -0.832 -0.297 -0.278 0.0782 -0.0586 0.9952 7 C(13) Bbb -0.0044 -0.594 -0.212 -0.198 -0.3657 0.9270 0.0833 Bcc 0.0106 1.426 0.509 0.476 0.9275 0.3704 -0.0511 Baa -0.0049 -2.617 -0.934 -0.873 -0.1985 0.8121 0.5487 8 H(1) Bbb -0.0047 -2.509 -0.895 -0.837 -0.1975 -0.5815 0.7893 Bcc 0.0096 5.126 1.829 1.710 0.9600 0.0483 0.2758 Baa -0.0046 -2.463 -0.879 -0.821 -0.3418 0.3270 0.8810 9 H(1) Bbb -0.0043 -2.271 -0.810 -0.758 -0.4553 0.7625 -0.4597 Bcc 0.0089 4.734 1.689 1.579 0.8221 0.5583 0.1117 Baa -0.0116 -1.562 -0.557 -0.521 -0.1720 0.9851 -0.0036 10 C(13) Bbb -0.0065 -0.878 -0.313 -0.293 0.5166 0.0933 0.8512 Bcc 0.0182 2.439 0.870 0.814 0.8388 0.1446 -0.5249 Baa -0.0108 -5.758 -2.054 -1.921 -0.0525 0.8299 -0.5554 11 H(1) Bbb -0.0081 -4.303 -1.535 -1.435 0.5521 0.4876 0.6764 Bcc 0.0189 10.060 3.590 3.356 0.8322 -0.2712 -0.4837 Baa -0.0162 -2.170 -0.774 -0.724 -0.1985 0.9095 0.3652 12 C(13) Bbb -0.0070 -0.943 -0.336 -0.314 0.9736 0.2258 -0.0330 Bcc 0.0232 3.113 1.111 1.038 0.1125 -0.3490 0.9303 Baa -0.0049 -2.641 -0.942 -0.881 0.7947 0.0939 0.5997 13 H(1) Bbb -0.0043 -2.271 -0.810 -0.758 -0.5079 0.6438 0.5723 Bcc 0.0092 4.912 1.753 1.638 0.3324 0.7594 -0.5593 Baa -0.0037 -1.965 -0.701 -0.656 0.1248 0.9293 0.3476 14 H(1) Bbb -0.0028 -1.475 -0.526 -0.492 0.7765 -0.3096 0.5488 Bcc 0.0064 3.440 1.227 1.147 -0.6176 -0.2015 0.7603 Baa -0.0092 -4.900 -1.748 -1.634 -0.4829 0.8560 0.1845 15 H(1) Bbb -0.0057 -3.067 -1.094 -1.023 0.8320 0.3829 0.4014 Bcc 0.0149 7.967 2.843 2.657 -0.2730 -0.3473 0.8971 Baa -0.0016 0.115 0.041 0.038 0.3051 -0.3008 0.9036 16 O(17) Bbb -0.0015 0.106 0.038 0.035 0.1762 0.9502 0.2569 Bcc 0.0030 -0.221 -0.079 -0.074 0.9359 -0.0809 -0.3429 Baa -0.0014 0.103 0.037 0.034 0.1712 0.1269 0.9770 17 O(17) Bbb -0.0012 0.089 0.032 0.030 0.2339 0.9581 -0.1655 Bcc 0.0026 -0.192 -0.068 -0.064 0.9571 -0.2568 -0.1343 Baa -0.0008 -0.416 -0.149 -0.139 0.0930 -0.0745 0.9929 18 H(1) Bbb -0.0008 -0.411 -0.147 -0.137 0.2772 0.9597 0.0460 Bcc 0.0016 0.827 0.295 0.276 0.9563 -0.2709 -0.1099 Baa -0.8611 62.306 22.232 20.783 0.5719 0.5786 0.5816 19 O(17) Bbb -0.7742 56.020 19.989 18.686 0.7324 -0.0407 -0.6797 Bcc 1.6353 -118.326 -42.222 -39.469 -0.3696 0.8146 -0.4470 Baa -1.5293 110.660 39.486 36.912 0.8293 0.5059 0.2373 20 O(17) Bbb -1.4850 107.457 38.343 35.844 -0.4232 0.2913 0.8579 Bcc 3.0144 -218.117 -77.830 -72.756 -0.3649 0.8119 -0.4557 --------------------------------------------------------------------------------- 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 --- -4.9579 -0.0011 -0.0010 0.0007 0.9273 7.2652 Low frequencies --- 52.7960 63.4068 109.4343 Diagonal vibrational polarizability: 8.8482430 48.4644231 36.4232204 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 -- 52.7911 63.4049 109.4338 Red. masses -- 3.8113 5.9776 7.5323 Frc consts -- 0.0063 0.0142 0.0531 IR Inten -- 2.1463 0.0760 1.6553 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.08 -0.22 -0.15 0.11 -0.14 -0.07 -0.06 0.03 2 6 0.01 0.03 -0.10 -0.07 0.09 -0.07 -0.07 -0.08 0.07 3 1 -0.01 0.12 -0.01 0.01 0.17 -0.02 -0.14 -0.06 0.10 4 1 0.02 -0.07 -0.10 -0.09 0.13 -0.09 -0.04 -0.13 0.12 5 6 0.01 -0.05 -0.06 -0.05 -0.07 -0.02 -0.04 -0.07 0.02 6 1 0.02 -0.13 -0.13 -0.16 -0.10 -0.03 -0.02 -0.05 0.03 7 6 0.01 0.03 -0.06 -0.02 -0.20 0.02 -0.06 -0.08 -0.01 8 1 -0.02 0.01 -0.07 0.03 -0.31 -0.07 -0.11 -0.19 -0.08 9 1 0.07 0.04 -0.05 -0.01 -0.25 0.17 0.01 -0.10 0.10 10 6 -0.02 0.10 -0.07 -0.06 -0.07 0.01 -0.11 0.10 -0.06 11 1 0.02 0.15 -0.25 -0.14 -0.07 -0.06 -0.29 0.07 -0.02 12 6 -0.13 0.29 0.09 -0.03 0.03 0.07 0.05 0.13 -0.10 13 1 -0.18 0.24 0.28 0.11 0.03 0.13 0.21 0.15 -0.13 14 1 -0.15 0.47 0.03 -0.09 -0.02 0.02 0.05 -0.01 -0.08 15 1 -0.12 0.30 0.07 -0.09 0.16 0.10 0.01 0.27 -0.11 16 8 0.00 -0.12 0.06 0.06 -0.06 0.00 -0.01 -0.04 -0.01 17 8 0.01 -0.03 0.17 0.36 -0.01 0.02 0.27 -0.04 -0.04 18 1 0.01 -0.04 0.18 0.40 0.18 -0.06 0.30 0.12 -0.14 19 8 0.03 -0.11 0.00 -0.04 -0.05 0.05 -0.16 0.34 -0.13 20 8 0.06 -0.11 -0.06 -0.20 0.28 -0.08 0.08 -0.26 0.25 4 5 6 A A A Frequencies -- 146.6676 163.5466 223.8192 Red. masses -- 3.7480 3.0902 1.0681 Frc consts -- 0.0475 0.0487 0.0315 IR Inten -- 0.9275 2.9499 25.2057 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.06 0.21 -0.25 0.14 0.01 -0.21 -0.24 0.43 2 6 -0.07 -0.05 0.20 -0.06 0.19 -0.03 0.01 -0.01 -0.01 3 1 -0.24 -0.08 0.20 0.11 0.20 -0.06 0.29 -0.31 -0.32 4 1 0.05 -0.03 0.38 -0.08 0.40 -0.05 -0.08 0.48 -0.10 5 6 0.07 -0.01 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 6 1 0.20 0.01 -0.04 -0.10 -0.04 -0.03 0.00 -0.01 -0.01 7 6 -0.02 0.03 -0.17 0.03 -0.18 0.00 0.00 0.01 -0.01 8 1 -0.08 0.08 -0.12 0.07 -0.31 -0.10 -0.01 0.02 0.00 9 1 -0.02 0.05 -0.24 0.02 -0.24 0.16 0.00 0.01 -0.03 10 6 -0.03 -0.01 -0.12 -0.01 -0.05 -0.03 0.00 0.00 -0.01 11 1 -0.02 0.00 -0.13 -0.12 -0.05 -0.08 0.00 0.00 -0.01 12 6 -0.20 -0.01 -0.07 0.09 0.06 0.01 -0.02 0.00 -0.01 13 1 -0.39 -0.05 -0.01 0.31 0.07 0.05 -0.05 0.00 0.00 14 1 -0.17 0.17 -0.07 0.02 -0.07 -0.04 -0.01 0.03 -0.01 15 1 -0.14 -0.16 -0.09 -0.01 0.26 0.05 0.00 -0.02 -0.02 16 8 0.19 0.01 -0.02 0.16 0.00 0.00 0.00 -0.01 0.01 17 8 0.00 -0.02 -0.03 -0.19 -0.05 -0.02 0.02 0.02 0.05 18 1 0.03 0.01 0.18 -0.18 -0.09 0.29 -0.07 -0.26 -0.32 19 8 0.09 -0.03 0.04 0.00 0.04 -0.02 0.00 0.01 -0.01 20 8 -0.03 0.09 0.15 0.00 -0.01 0.08 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 248.2234 256.3543 284.6674 Red. masses -- 1.2576 1.1445 2.6316 Frc consts -- 0.0457 0.0443 0.1256 IR Inten -- 72.3513 21.2492 0.6645 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.09 -0.15 -0.05 -0.13 0.17 0.14 -0.12 0.05 2 6 -0.03 0.00 0.03 -0.02 -0.05 0.01 0.02 -0.10 -0.03 3 1 -0.19 0.11 0.15 0.02 -0.16 -0.09 0.00 -0.17 -0.09 4 1 0.03 -0.21 0.11 -0.02 0.08 0.01 -0.01 -0.14 -0.08 5 6 0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.04 -0.01 6 1 0.00 0.02 0.00 0.01 0.02 -0.02 -0.05 0.10 0.05 7 6 0.00 -0.03 -0.02 -0.01 0.03 -0.02 -0.01 -0.13 -0.01 8 1 0.01 -0.05 -0.04 -0.01 0.06 0.00 0.02 -0.27 -0.12 9 1 -0.03 -0.05 0.01 -0.03 0.04 -0.06 -0.09 -0.21 0.16 10 6 0.01 -0.02 -0.04 0.00 0.01 -0.01 0.02 -0.07 -0.09 11 1 0.00 -0.01 -0.06 0.02 0.01 -0.03 -0.02 -0.06 -0.15 12 6 0.02 0.01 -0.02 0.01 0.01 -0.02 0.08 0.03 -0.05 13 1 0.29 0.05 -0.07 0.47 0.08 -0.13 -0.20 -0.03 0.11 14 1 -0.09 -0.20 -0.11 -0.19 -0.37 -0.17 0.25 0.32 0.08 15 1 -0.10 0.20 0.11 -0.20 0.31 0.23 0.23 -0.10 -0.29 16 8 -0.03 0.02 -0.01 -0.03 0.00 -0.01 -0.09 0.04 -0.02 17 8 0.00 0.06 0.06 0.01 0.02 0.01 -0.03 0.16 0.10 18 1 -0.17 -0.45 -0.60 0.10 0.33 0.37 0.02 0.33 0.30 19 8 0.04 -0.04 0.00 0.03 -0.04 0.02 0.07 -0.03 -0.04 20 8 0.00 0.01 0.03 0.01 0.00 0.00 -0.02 0.03 0.10 10 11 12 A A A Frequencies -- 299.0203 345.4212 357.4398 Red. masses -- 3.7836 2.9946 3.8042 Frc consts -- 0.1993 0.2105 0.2864 IR Inten -- 3.6038 0.9795 3.7590 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 -0.08 -0.04 -0.19 -0.09 0.05 -0.28 -0.07 0.08 2 6 0.20 -0.11 -0.06 -0.11 -0.06 0.01 -0.15 -0.04 0.05 3 1 0.15 -0.15 -0.08 -0.28 -0.12 0.00 -0.30 -0.06 0.06 4 1 0.13 -0.30 -0.17 0.00 -0.04 0.19 -0.03 0.03 0.25 5 6 0.09 0.03 0.00 0.01 -0.01 -0.16 -0.03 -0.02 -0.10 6 1 0.07 0.09 0.04 0.08 -0.01 -0.17 -0.06 0.01 -0.07 7 6 0.04 -0.07 0.00 0.02 0.07 -0.08 0.09 -0.12 0.01 8 1 0.07 -0.14 -0.06 0.13 0.28 0.05 0.20 -0.28 -0.12 9 1 0.07 -0.10 0.10 0.05 0.16 -0.29 0.14 -0.19 0.22 10 6 -0.07 -0.01 0.04 -0.03 -0.04 0.11 0.05 0.00 0.08 11 1 -0.14 -0.02 0.06 -0.04 -0.05 0.14 -0.04 -0.02 0.12 12 6 -0.14 -0.04 0.04 0.18 0.03 0.11 -0.12 -0.07 0.10 13 1 0.05 -0.01 -0.03 0.15 0.00 0.21 -0.20 -0.08 0.08 14 1 -0.30 -0.21 -0.09 0.35 0.11 0.28 -0.25 -0.02 -0.03 15 1 -0.27 0.06 0.25 0.27 0.10 -0.16 -0.16 -0.19 0.29 16 8 0.20 0.08 -0.02 0.09 -0.03 -0.10 -0.05 -0.03 -0.08 17 8 -0.04 0.13 0.08 0.00 0.08 0.04 -0.02 0.09 0.06 18 1 -0.09 -0.09 0.07 -0.04 -0.06 0.02 -0.02 0.09 0.08 19 8 -0.16 0.05 -0.02 -0.10 -0.02 0.06 0.05 0.15 0.00 20 8 -0.09 -0.06 -0.05 -0.07 -0.04 -0.01 0.21 0.02 -0.15 13 14 15 A A A Frequencies -- 460.3692 492.3529 588.9076 Red. masses -- 2.5507 3.4422 3.1873 Frc consts -- 0.3185 0.4916 0.6513 IR Inten -- 1.7549 21.0454 1.9428 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 0.00 -0.21 0.09 0.07 -0.07 -0.08 0.04 2 6 -0.05 -0.03 -0.03 0.13 0.11 0.13 -0.11 -0.04 -0.05 3 1 -0.07 -0.06 -0.04 0.10 0.19 0.21 -0.29 -0.14 -0.10 4 1 -0.05 -0.05 -0.02 0.26 0.33 0.35 -0.03 -0.10 0.07 5 6 -0.03 -0.01 -0.02 0.20 0.01 -0.06 -0.04 0.05 -0.06 6 1 -0.07 -0.01 -0.01 0.29 0.03 -0.05 -0.14 -0.02 -0.10 7 6 0.01 -0.02 0.05 0.16 -0.03 -0.05 0.11 0.08 0.17 8 1 0.01 -0.28 -0.14 0.24 -0.19 -0.18 0.21 -0.08 0.03 9 1 0.20 -0.09 0.35 0.22 -0.10 0.18 0.20 0.03 0.33 10 6 -0.08 0.22 0.04 0.01 0.04 0.00 0.19 0.08 0.00 11 1 -0.03 0.23 -0.02 -0.01 0.05 -0.02 0.41 0.12 -0.03 12 6 0.02 0.01 -0.16 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.08 0.09 -0.54 -0.02 0.02 -0.12 -0.14 0.00 -0.05 14 1 0.20 -0.21 0.05 0.00 -0.06 -0.02 -0.21 0.05 -0.21 15 1 0.15 -0.19 -0.28 0.00 -0.04 -0.01 -0.06 -0.20 0.32 16 8 0.06 0.00 -0.01 -0.19 -0.07 -0.07 0.05 -0.01 0.01 17 8 0.00 0.01 0.01 -0.01 0.02 0.01 0.00 -0.03 0.00 18 1 -0.02 -0.05 0.01 0.03 0.17 0.03 0.00 -0.06 0.01 19 8 0.00 -0.08 0.16 -0.10 -0.04 0.01 -0.01 -0.04 -0.17 20 8 0.02 -0.01 -0.03 -0.12 -0.04 0.02 -0.14 -0.01 0.09 16 17 18 A A A Frequencies -- 611.1210 829.1966 854.4699 Red. masses -- 2.6252 4.2094 2.3720 Frc consts -- 0.5776 1.7053 1.0204 IR Inten -- 1.5546 11.4696 3.3367 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 -0.05 0.21 -0.21 -0.04 -0.19 0.17 -0.01 0.21 2 6 -0.01 0.01 -0.02 -0.13 -0.08 -0.08 0.05 0.06 0.01 3 1 -0.27 -0.24 -0.18 0.00 0.01 -0.02 -0.26 -0.13 -0.09 4 1 0.04 -0.18 0.04 -0.21 -0.03 -0.18 0.19 -0.06 0.21 5 6 -0.01 0.24 -0.09 0.04 -0.11 0.06 -0.02 0.09 -0.03 6 1 0.09 0.08 -0.24 0.03 -0.10 0.06 -0.28 0.04 -0.03 7 6 0.02 0.02 -0.11 0.21 -0.09 -0.12 0.02 -0.04 0.14 8 1 0.31 -0.25 -0.36 0.16 0.20 0.10 0.03 0.23 0.34 9 1 -0.13 -0.17 0.29 0.28 0.05 -0.46 -0.17 0.04 -0.18 10 6 -0.03 -0.04 0.00 0.14 -0.03 -0.05 0.05 -0.11 -0.02 11 1 -0.08 -0.05 0.04 -0.12 -0.07 0.00 -0.11 -0.15 0.08 12 6 0.01 -0.02 0.03 0.02 0.04 -0.09 -0.01 0.06 -0.17 13 1 0.06 -0.03 0.09 -0.09 0.01 0.00 -0.07 0.01 0.07 14 1 0.07 0.00 0.09 -0.14 0.20 -0.29 -0.15 0.31 -0.35 15 1 0.03 0.06 -0.07 -0.04 -0.04 0.10 -0.08 0.14 -0.07 16 8 -0.03 0.03 0.15 -0.05 0.14 0.21 0.01 -0.05 -0.08 17 8 0.02 -0.14 -0.01 -0.01 0.04 -0.06 0.01 -0.04 0.03 18 1 0.04 -0.03 -0.06 0.00 0.11 -0.09 0.01 -0.04 0.04 19 8 -0.02 0.01 0.03 -0.10 0.02 0.14 -0.05 0.02 0.11 20 8 0.01 0.00 -0.02 -0.03 -0.03 -0.02 0.02 0.00 -0.02 19 20 21 A A A Frequencies -- 903.4662 911.9842 957.1600 Red. masses -- 2.3741 1.5343 2.3175 Frc consts -- 1.1418 0.7518 1.2509 IR Inten -- 5.2062 1.3040 9.8106 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.06 -0.09 -0.30 -0.04 -0.19 0.17 0.09 -0.07 2 6 -0.01 -0.01 0.05 -0.02 -0.06 -0.04 -0.09 -0.01 0.06 3 1 0.29 0.10 0.08 0.05 0.10 0.09 0.31 0.05 0.03 4 1 -0.20 0.01 -0.24 0.01 0.12 0.02 -0.39 -0.09 -0.40 5 6 -0.04 0.02 0.05 0.05 -0.03 0.00 -0.04 0.05 0.07 6 1 0.16 0.11 0.09 0.19 -0.03 -0.02 0.07 0.26 0.23 7 6 -0.11 0.06 -0.09 -0.01 0.11 0.07 0.14 0.01 -0.03 8 1 -0.14 -0.26 -0.32 0.10 -0.17 -0.15 0.28 0.11 0.02 9 1 -0.18 -0.09 0.25 0.01 -0.02 0.41 0.29 0.07 -0.09 10 6 0.17 0.04 -0.09 -0.04 -0.07 0.01 -0.05 -0.03 0.05 11 1 0.21 0.01 0.09 0.13 -0.11 0.26 0.00 -0.03 0.08 12 6 0.09 -0.03 0.01 -0.05 -0.02 -0.09 -0.06 0.01 -0.04 13 1 -0.04 -0.09 0.21 0.17 -0.09 0.31 0.08 0.01 0.01 14 1 -0.15 0.20 -0.25 0.03 0.22 -0.05 0.07 0.00 0.09 15 1 -0.01 -0.11 0.31 -0.11 0.38 -0.29 -0.04 0.18 -0.23 16 8 0.02 -0.04 -0.10 0.02 0.00 0.03 -0.01 0.06 -0.14 17 8 0.00 -0.02 0.03 0.00 0.03 -0.02 0.01 -0.11 0.10 18 1 0.00 -0.04 0.04 -0.01 -0.01 0.00 0.04 0.01 0.04 19 8 -0.08 0.02 0.12 0.00 0.00 0.01 0.03 -0.01 -0.04 20 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 982.8180 1030.8577 1065.1620 Red. masses -- 2.1885 1.6273 2.4553 Frc consts -- 1.2455 1.0189 1.6413 IR Inten -- 3.3245 1.7815 17.1572 Atom AN X Y Z X Y Z X Y Z 1 1 -0.56 -0.10 -0.29 0.08 -0.04 0.18 0.04 0.03 -0.02 2 6 0.01 -0.10 -0.10 0.05 0.05 -0.02 0.07 -0.01 0.07 3 1 -0.13 0.12 0.11 -0.24 -0.11 -0.10 0.24 0.10 0.13 4 1 0.20 0.23 0.22 0.21 -0.04 0.21 0.05 0.07 0.03 5 6 0.09 0.04 -0.01 -0.03 -0.09 0.00 -0.08 -0.09 -0.12 6 1 0.11 0.20 0.11 -0.35 -0.09 0.04 0.04 -0.11 -0.17 7 6 -0.05 -0.02 0.04 0.01 -0.01 -0.04 -0.08 -0.02 -0.04 8 1 -0.09 0.03 0.08 -0.35 -0.12 -0.06 0.24 0.00 -0.08 9 1 -0.32 -0.05 -0.03 0.39 0.07 -0.02 0.09 0.00 0.01 10 6 0.01 -0.01 -0.03 0.01 0.07 -0.05 -0.09 0.00 0.17 11 1 -0.12 0.01 -0.17 0.21 0.05 0.16 -0.04 -0.02 0.26 12 6 0.01 0.02 0.03 -0.01 -0.08 0.02 0.11 0.04 -0.09 13 1 -0.07 0.06 -0.17 0.16 -0.14 0.33 -0.24 -0.01 0.03 14 1 -0.01 -0.12 0.04 0.06 0.10 0.06 -0.25 0.29 -0.47 15 1 0.05 -0.16 0.10 -0.05 0.20 -0.12 -0.04 -0.12 0.38 16 8 -0.01 0.15 -0.06 -0.02 0.11 -0.03 -0.01 0.10 0.02 17 8 0.01 -0.13 0.10 0.00 -0.06 0.05 0.00 -0.04 0.03 18 1 0.04 0.04 0.00 0.02 0.06 -0.01 0.02 0.07 -0.06 19 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.05 -0.03 -0.05 20 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1129.6957 1160.7259 1176.1103 Red. masses -- 2.2483 2.0649 2.1338 Frc consts -- 1.6905 1.6391 1.7390 IR Inten -- 12.9650 18.0019 10.5732 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.02 0.01 0.32 0.05 0.23 -0.12 -0.03 -0.05 2 6 0.07 -0.01 0.07 -0.10 0.10 -0.01 0.01 -0.01 -0.04 3 1 0.23 0.10 0.14 -0.18 -0.26 -0.31 -0.11 0.01 0.00 4 1 0.07 0.07 0.06 -0.17 -0.30 -0.17 0.05 0.05 0.04 5 6 -0.14 -0.10 -0.10 0.18 -0.13 0.00 0.03 0.08 0.04 6 1 -0.17 -0.18 -0.17 0.42 -0.24 -0.13 0.00 0.17 0.13 7 6 -0.02 0.04 0.01 -0.07 0.03 0.03 -0.07 -0.12 -0.11 8 1 0.25 -0.04 -0.10 -0.13 -0.08 -0.03 -0.30 -0.04 -0.01 9 1 -0.10 -0.01 0.08 -0.18 -0.06 0.17 -0.14 -0.09 -0.22 10 6 0.15 -0.11 -0.02 0.03 -0.06 0.04 0.10 0.02 0.19 11 1 0.29 -0.06 -0.14 0.07 -0.06 0.04 0.57 0.02 0.45 12 6 -0.10 0.08 0.03 -0.01 0.05 -0.01 -0.06 0.05 -0.05 13 1 0.08 0.18 -0.39 -0.05 0.09 -0.19 0.04 0.10 -0.18 14 1 0.13 -0.27 0.29 -0.02 -0.05 0.00 0.04 0.02 0.05 15 1 0.09 0.00 -0.34 0.03 -0.06 0.00 -0.02 0.14 -0.20 16 8 0.01 0.06 0.01 -0.03 0.07 -0.04 0.00 -0.04 0.01 17 8 0.00 -0.02 0.01 0.00 -0.01 0.03 0.00 0.01 -0.01 18 1 0.01 0.05 -0.04 0.01 0.07 0.00 -0.01 -0.04 0.02 19 8 -0.04 0.03 0.03 -0.01 0.00 0.00 0.02 0.01 -0.03 20 8 0.01 0.00 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1191.9486 1271.0345 1284.1191 Red. masses -- 2.3097 3.1362 2.0911 Frc consts -- 1.9334 2.9852 2.0316 IR Inten -- 18.3707 8.8593 6.9202 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.09 0.12 0.00 -0.01 0.06 0.04 0.04 -0.10 2 6 0.03 0.03 -0.08 0.01 0.01 0.00 -0.02 -0.02 0.03 3 1 -0.34 -0.04 -0.06 -0.01 -0.01 -0.01 0.11 0.02 0.03 4 1 0.22 -0.01 0.21 0.02 -0.06 0.02 -0.09 0.06 -0.07 5 6 -0.05 -0.04 0.20 -0.03 -0.06 0.03 0.04 0.06 -0.08 6 1 -0.32 -0.03 0.26 -0.05 -0.20 -0.08 -0.06 0.14 0.00 7 6 0.05 0.12 -0.12 0.05 0.01 -0.01 -0.02 0.01 0.04 8 1 0.17 -0.11 -0.30 0.24 0.06 -0.01 -0.53 -0.12 0.04 9 1 0.12 0.00 0.23 -0.75 -0.16 -0.01 0.61 0.14 0.07 10 6 -0.05 -0.12 0.04 0.03 0.09 0.03 -0.05 -0.12 -0.05 11 1 -0.09 -0.14 0.05 -0.26 0.09 -0.08 0.22 -0.10 -0.02 12 6 0.04 0.09 0.01 -0.02 -0.05 -0.01 0.03 0.05 0.02 13 1 -0.18 0.13 -0.27 0.09 -0.07 0.14 -0.12 0.07 -0.14 14 1 -0.10 -0.09 -0.11 0.08 0.09 0.06 -0.08 -0.14 -0.05 15 1 0.07 -0.18 0.15 -0.06 0.11 -0.04 0.07 -0.14 0.07 16 8 0.01 -0.03 -0.05 0.00 0.02 -0.02 0.00 -0.01 0.03 17 8 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 18 1 -0.02 -0.08 0.07 0.00 -0.01 0.01 0.01 0.04 -0.04 19 8 0.02 0.01 0.00 0.21 0.12 0.06 0.11 0.09 0.07 20 8 -0.01 -0.01 -0.01 -0.20 -0.13 -0.08 -0.10 -0.07 -0.05 31 32 33 A A A Frequencies -- 1315.2988 1355.6332 1376.1899 Red. masses -- 1.2623 1.2297 1.2341 Frc consts -- 1.2867 1.3315 1.3770 IR Inten -- 0.6118 6.5346 5.0572 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 0.10 0.05 -0.03 0.10 0.15 0.00 0.09 2 6 0.01 0.02 -0.05 0.01 0.01 -0.03 -0.02 0.03 -0.02 3 1 -0.13 0.00 -0.03 -0.03 0.05 0.01 0.06 0.01 -0.04 4 1 0.12 -0.01 0.11 0.10 0.02 0.11 0.08 -0.04 0.12 5 6 -0.05 -0.01 0.05 -0.08 -0.01 0.00 0.00 -0.07 -0.06 6 1 0.53 0.06 0.02 0.48 0.15 0.05 0.00 0.57 0.50 7 6 -0.07 -0.05 0.01 -0.02 -0.01 0.02 -0.01 0.03 -0.01 8 1 0.46 0.12 0.05 -0.07 -0.03 0.01 -0.03 -0.04 -0.06 9 1 0.29 0.06 -0.09 0.20 0.06 -0.03 -0.07 0.00 0.04 10 6 -0.03 0.00 -0.02 0.07 0.02 -0.04 0.03 -0.01 0.05 11 1 0.44 0.12 -0.29 -0.52 -0.20 0.52 -0.10 0.07 -0.34 12 6 0.00 -0.01 -0.01 -0.03 0.03 0.00 0.00 -0.03 -0.01 13 1 0.01 -0.04 0.09 0.09 0.04 -0.02 0.01 -0.01 -0.03 14 1 0.04 -0.01 0.02 0.08 -0.06 0.12 0.00 0.10 -0.03 15 1 -0.03 0.00 0.06 0.02 -0.12 0.03 -0.04 0.09 -0.02 16 8 0.00 0.00 -0.01 0.01 0.00 0.00 0.02 -0.03 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.01 -0.04 0.03 0.00 0.02 -0.03 0.03 0.33 -0.28 19 8 0.01 0.04 0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 20 8 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1391.0681 1401.2360 1412.0381 Red. masses -- 1.2554 1.1855 1.3638 Frc consts -- 1.4313 1.3714 1.6021 IR Inten -- 6.5451 58.3205 4.2090 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.01 -0.01 -0.09 -0.02 -0.02 0.41 -0.07 0.24 2 6 -0.02 0.00 0.01 0.02 -0.01 0.00 -0.08 -0.03 -0.07 3 1 0.05 -0.03 -0.03 -0.12 0.01 0.04 0.30 0.30 0.16 4 1 -0.01 -0.05 0.00 -0.03 0.05 -0.07 0.20 0.13 0.34 5 6 0.05 -0.02 -0.01 -0.03 0.04 0.06 -0.04 0.00 0.01 6 1 -0.27 0.11 0.15 0.15 -0.32 -0.28 0.20 -0.05 -0.07 7 6 -0.01 -0.01 0.01 0.02 -0.01 -0.01 0.10 0.00 0.01 8 1 0.36 0.09 0.02 -0.15 0.00 0.03 -0.23 -0.02 0.05 9 1 -0.18 -0.04 -0.03 0.04 -0.01 0.02 -0.27 -0.07 -0.02 10 6 -0.06 0.02 -0.10 0.00 -0.01 0.02 -0.07 0.00 -0.03 11 1 0.31 -0.08 0.50 -0.01 0.01 -0.07 0.28 0.00 0.13 12 6 0.00 0.05 -0.01 0.00 -0.01 0.01 0.03 -0.01 0.04 13 1 -0.02 0.00 0.19 -0.01 0.00 -0.05 -0.13 0.02 -0.13 14 1 0.09 -0.25 0.13 -0.04 0.05 -0.04 -0.13 0.01 -0.12 15 1 0.02 -0.21 0.17 0.00 0.05 -0.04 0.04 0.09 -0.07 16 8 0.02 -0.02 0.01 0.04 -0.03 -0.02 0.00 0.01 -0.01 17 8 -0.02 0.00 0.01 -0.04 -0.01 0.03 0.00 0.00 0.00 18 1 0.03 0.29 -0.24 0.06 0.65 -0.53 -0.01 -0.04 0.02 19 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 A A A Frequencies -- 1419.5253 1419.6880 1486.9304 Red. masses -- 1.5708 1.3648 1.0721 Frc consts -- 1.8649 1.6208 1.3966 IR Inten -- 32.7478 24.1932 1.2927 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.03 -0.10 0.00 -0.01 0.02 0.10 0.10 -0.19 2 6 0.09 0.05 0.05 0.01 0.00 0.00 -0.01 -0.01 0.01 3 1 -0.27 -0.23 -0.13 -0.02 0.02 0.02 0.01 -0.13 -0.11 4 1 -0.12 -0.19 -0.27 0.01 0.02 0.00 0.05 0.13 0.09 5 6 -0.10 -0.04 -0.05 -0.05 0.00 -0.01 -0.01 -0.01 0.00 6 1 0.32 0.23 0.13 0.15 -0.01 -0.05 0.01 0.02 0.03 7 6 0.11 0.01 0.02 0.08 0.02 -0.02 0.01 -0.02 -0.06 8 1 -0.22 -0.03 0.06 -0.37 -0.01 0.05 -0.06 0.44 0.30 9 1 -0.29 -0.07 -0.01 -0.13 -0.07 0.10 0.04 -0.20 0.49 10 6 -0.07 0.00 -0.05 -0.01 -0.03 0.06 -0.01 0.00 -0.01 11 1 0.26 -0.01 0.17 0.08 0.05 -0.23 0.04 0.00 0.02 12 6 0.03 -0.01 0.05 -0.02 0.06 -0.12 -0.03 0.00 0.01 13 1 -0.13 0.03 -0.16 0.04 -0.08 0.48 0.38 0.05 -0.08 14 1 -0.13 0.02 -0.12 0.30 -0.29 0.27 -0.04 0.26 -0.05 15 1 0.04 0.10 -0.07 -0.10 -0.27 0.37 0.09 -0.27 -0.02 16 8 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.06 0.05 0.00 -0.05 0.04 0.00 -0.01 0.01 19 8 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.0228 1498.9683 1509.8589 Red. masses -- 1.0447 1.0755 1.0527 Frc consts -- 1.3757 1.4238 1.4140 IR Inten -- 6.1707 3.2157 0.4651 Atom AN X Y Z X Y Z X Y Z 1 1 -0.32 -0.25 0.46 0.16 0.07 -0.12 -0.24 0.09 -0.24 2 6 0.01 0.02 -0.03 0.00 -0.02 0.01 -0.03 0.03 0.01 3 1 0.15 0.31 0.21 -0.15 -0.06 -0.01 0.51 -0.25 -0.33 4 1 -0.05 -0.47 -0.14 -0.03 0.25 -0.02 0.22 -0.40 0.34 5 6 0.02 0.02 -0.02 0.00 -0.01 0.01 -0.02 0.03 0.02 6 1 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 -0.07 -0.07 7 6 0.00 0.00 0.00 0.02 0.02 0.04 0.01 0.00 0.00 8 1 -0.03 0.01 0.02 0.02 -0.31 -0.20 -0.04 -0.06 -0.03 9 1 0.02 0.00 0.02 -0.09 0.12 -0.33 0.03 0.03 -0.06 10 6 -0.02 -0.01 0.00 -0.04 -0.02 -0.01 0.00 -0.01 0.00 11 1 0.03 0.00 -0.01 0.10 -0.01 0.02 0.01 -0.01 0.01 12 6 -0.02 0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 13 1 0.31 0.04 -0.06 0.38 0.08 -0.24 -0.04 0.02 -0.12 14 1 0.01 0.22 -0.01 0.18 0.45 0.12 0.13 0.11 0.10 15 1 0.05 -0.23 0.04 -0.06 -0.21 0.27 -0.10 0.09 0.15 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 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1513.6464 3055.7996 3056.6555 Red. masses -- 1.0514 1.0379 1.0372 Frc consts -- 1.4193 5.7103 5.7098 IR Inten -- 14.4695 10.8384 10.0663 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 -0.12 -0.02 0.12 0.05 -0.09 0.48 0.21 2 6 -0.01 0.01 0.01 -0.01 0.00 -0.01 -0.04 -0.01 -0.02 3 1 0.10 -0.11 -0.12 0.02 -0.08 0.09 0.07 -0.35 0.39 4 1 0.07 -0.04 0.11 0.11 0.00 -0.08 0.45 0.02 -0.31 5 6 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.05 0.00 0.00 0.01 -0.06 0.07 0.00 -0.01 0.01 7 6 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 8 1 0.00 -0.20 -0.14 -0.01 0.04 -0.05 -0.02 0.08 -0.10 9 1 -0.05 0.08 -0.22 0.02 -0.09 -0.03 0.05 -0.21 -0.08 10 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.04 -0.08 0.00 -0.03 -0.01 0.00 0.03 0.01 12 6 -0.02 0.04 0.01 0.01 -0.04 0.03 0.00 0.01 -0.01 13 1 0.29 -0.02 0.32 -0.06 0.68 0.17 0.02 -0.18 -0.04 14 1 -0.34 -0.17 -0.29 0.34 -0.06 -0.34 -0.09 0.02 0.09 15 1 0.30 -0.38 -0.37 -0.38 -0.15 -0.16 0.10 0.04 0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.4242 3072.0843 3108.5170 Red. masses -- 1.0604 1.0844 1.0899 Frc consts -- 5.8593 6.0301 6.2053 IR Inten -- 17.0376 8.6277 1.0069 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.13 0.06 -0.01 0.02 0.01 -0.01 0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 3 1 0.02 -0.11 0.13 -0.02 0.09 -0.09 -0.01 0.04 -0.04 4 1 0.15 0.01 -0.11 0.03 0.00 -0.02 0.02 0.00 -0.01 5 6 0.00 0.00 0.00 -0.01 0.05 -0.06 0.00 0.01 -0.01 6 1 0.00 -0.03 0.03 0.11 -0.64 0.72 0.01 -0.07 0.08 7 6 0.01 -0.04 -0.05 0.00 -0.01 0.01 -0.01 0.04 -0.03 8 1 0.07 -0.29 0.37 -0.03 0.10 -0.13 0.07 -0.31 0.43 9 1 -0.17 0.76 0.27 -0.01 0.06 0.02 0.05 -0.21 -0.08 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 11 1 0.01 -0.07 -0.02 0.00 -0.02 0.00 -0.09 0.73 0.18 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.02 13 1 0.00 0.03 0.01 0.01 -0.08 -0.02 0.01 -0.14 -0.03 14 1 0.02 0.00 -0.02 -0.01 0.00 0.01 0.12 -0.02 -0.12 15 1 -0.01 0.00 -0.01 0.04 0.02 0.02 -0.10 -0.03 -0.04 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3121.2371 3135.6944 3139.2319 Red. masses -- 1.0978 1.1018 1.0999 Frc consts -- 6.3011 6.3830 6.3861 IR Inten -- 7.8856 14.8271 22.4546 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.10 0.05 -0.12 0.72 0.32 -0.02 0.10 0.05 2 6 0.00 -0.01 0.00 0.05 -0.07 -0.03 0.00 -0.02 0.01 3 1 -0.02 0.08 -0.10 -0.03 0.17 -0.22 -0.03 0.13 -0.15 4 1 0.01 0.00 0.00 -0.40 -0.03 0.28 0.08 0.00 -0.05 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.08 0.09 -0.01 0.04 -0.05 0.00 0.01 -0.02 7 6 -0.01 0.06 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 8 1 0.09 -0.37 0.52 -0.01 0.04 -0.05 -0.02 0.07 -0.10 9 1 0.08 -0.38 -0.14 -0.02 0.06 0.02 -0.02 0.10 0.04 10 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 11 1 0.06 -0.49 -0.12 0.00 -0.01 0.00 -0.05 0.36 0.09 12 6 0.00 -0.02 -0.02 0.00 0.01 0.01 0.02 -0.06 -0.05 13 1 -0.01 0.19 0.05 0.01 -0.09 -0.02 -0.04 0.55 0.13 14 1 -0.15 0.02 0.14 0.06 -0.01 -0.06 -0.44 0.06 0.44 15 1 0.13 0.04 0.05 -0.04 -0.01 -0.02 0.19 0.06 0.07 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 -- 3139.7977 3151.6099 3840.7222 Red. masses -- 1.1029 1.1019 1.0685 Frc consts -- 6.4062 6.4486 9.2865 IR Inten -- 20.2518 8.0763 43.4897 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.06 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.11 0.47 -0.53 0.00 0.01 -0.02 0.00 0.00 0.00 4 1 0.52 0.02 -0.35 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.09 -0.11 0.00 0.02 -0.02 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.04 -0.05 0.00 0.01 -0.02 0.00 0.00 0.00 9 1 -0.01 0.03 0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.01 -0.07 -0.02 -0.01 0.07 0.01 0.00 0.00 0.00 12 6 0.00 0.02 0.01 -0.09 -0.03 0.00 0.00 0.00 0.00 13 1 0.01 -0.15 -0.03 -0.03 0.17 0.04 0.00 0.00 0.00 14 1 0.11 -0.01 -0.11 0.34 -0.06 -0.36 0.00 0.00 0.00 15 1 -0.08 -0.02 -0.03 0.73 0.27 0.32 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 -0.06 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.97 -0.22 -0.08 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 -- 643.450302131.301692231.25176 X 0.99951 0.00663 0.03049 Y -0.00553 0.99934 -0.03594 Z -0.03071 0.03575 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13461 0.04064 0.03882 Rotational constants (GHZ): 2.80479 0.84678 0.80885 Zero-point vibrational energy 436225.2 (Joules/Mol) 104.26034 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.95 91.23 157.45 211.02 235.31 (Kelvin) 322.03 357.14 368.84 409.57 430.22 496.98 514.28 662.37 708.39 847.31 879.27 1193.03 1229.39 1299.88 1312.14 1377.14 1414.05 1483.17 1532.53 1625.38 1670.02 1692.16 1714.95 1828.73 1847.56 1892.42 1950.45 1980.03 2001.43 2016.06 2031.61 2042.38 2042.61 2139.36 2151.00 2156.68 2172.35 2177.80 4396.61 4397.84 4406.14 4420.04 4472.46 4490.76 4511.56 4516.65 4517.46 4534.46 5525.94 Zero-point correction= 0.166149 (Hartree/Particle) Thermal correction to Energy= 0.177054 Thermal correction to Enthalpy= 0.177998 Thermal correction to Gibbs Free Energy= 0.128842 Sum of electronic and zero-point Energies= -497.699841 Sum of electronic and thermal Energies= -497.688936 Sum of electronic and thermal Enthalpies= -497.687992 Sum of electronic and thermal Free Energies= -497.737148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.103 38.290 103.459 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.505 Vibrational 109.326 32.329 31.962 Vibration 1 0.596 1.976 4.710 Vibration 2 0.597 1.972 4.348 Vibration 3 0.606 1.942 3.279 Vibration 4 0.617 1.906 2.715 Vibration 5 0.623 1.887 2.508 Vibration 6 0.649 1.805 1.928 Vibration 7 0.662 1.766 1.743 Vibration 8 0.666 1.752 1.686 Vibration 9 0.683 1.702 1.505 Vibration 10 0.692 1.676 1.422 Vibration 11 0.724 1.585 1.187 Vibration 12 0.733 1.560 1.133 Vibration 13 0.818 1.338 0.765 Vibration 14 0.848 1.267 0.678 Vibration 15 0.946 1.055 0.469 Vibration 16 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.545799D-59 -59.262967 -136.458025 Total V=0 0.144644D+18 17.160299 39.513050 Vib (Bot) 0.706365D-73 -73.150971 -168.436335 Vib (Bot) 1 0.391478D+01 0.592707 1.364759 Vib (Bot) 2 0.325556D+01 0.512626 1.180365 Vib (Bot) 3 0.187178D+01 0.272255 0.626891 Vib (Bot) 4 0.138382D+01 0.141080 0.324850 Vib (Bot) 5 0.123477D+01 0.091587 0.210887 Vib (Bot) 6 0.882340D+00 -0.054364 -0.125177 Vib (Bot) 7 0.786934D+00 -0.104062 -0.239610 Vib (Bot) 8 0.759020D+00 -0.119747 -0.275727 Vib (Bot) 9 0.673717D+00 -0.171522 -0.394945 Vib (Bot) 10 0.636350D+00 -0.196304 -0.452007 Vib (Bot) 11 0.535709D+00 -0.271071 -0.624164 Vib (Bot) 12 0.513660D+00 -0.289325 -0.666195 Vib (Bot) 13 0.369347D+00 -0.432565 -0.996018 Vib (Bot) 14 0.336070D+00 -0.473570 -1.090435 Vib (Bot) 15 0.256442D+00 -0.591011 -1.360853 Vib (Bot) 16 0.241539D+00 -0.617013 -1.420725 Vib (V=0) 0.187196D+04 3.272296 7.534739 Vib (V=0) 1 0.444658D+01 0.648026 1.492135 Vib (V=0) 2 0.379374D+01 0.579067 1.333351 Vib (V=0) 3 0.243741D+01 0.386929 0.890937 Vib (V=0) 4 0.197138D+01 0.294771 0.678735 Vib (V=0) 5 0.183217D+01 0.262965 0.605499 Vib (V=0) 6 0.151416D+01 0.180172 0.414862 Vib (V=0) 7 0.143234D+01 0.156047 0.359312 Vib (V=0) 8 0.140891D+01 0.148882 0.342814 Vib (V=0) 9 0.133898D+01 0.126776 0.291911 Vib (V=0) 10 0.130928D+01 0.117034 0.269481 Vib (V=0) 11 0.123279D+01 0.090890 0.209282 Vib (V=0) 12 0.121683D+01 0.085230 0.196250 Vib (V=0) 13 0.112162D+01 0.049848 0.114778 Vib (V=0) 14 0.110245D+01 0.042358 0.097533 Vib (V=0) 15 0.106193D+01 0.026095 0.060086 Vib (V=0) 16 0.105528D+01 0.023370 0.053810 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.626182D+06 5.796701 13.347397 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001739 0.000001742 0.000002663 2 6 0.000001048 0.000000543 0.000002943 3 1 -0.000001796 -0.000001633 0.000000860 4 1 0.000003717 0.000000418 -0.000000496 5 6 0.000001563 -0.000019404 -0.000026811 6 1 -0.000001221 0.000001860 0.000004535 7 6 -0.000005951 -0.000000883 0.000003777 8 1 -0.000000851 -0.000001587 0.000000634 9 1 0.000000565 -0.000000565 -0.000003023 10 6 0.000022634 0.000010543 -0.000013843 11 1 -0.000001979 0.000002700 0.000001094 12 6 0.000003419 -0.000003579 -0.000001737 13 1 -0.000001575 0.000000613 0.000003235 14 1 0.000006230 0.000002798 -0.000000849 15 1 -0.000000006 -0.000001123 0.000000785 16 8 -0.000004591 0.000022586 0.000004642 17 8 -0.000003442 -0.000004984 0.000004701 18 1 0.000007876 -0.000005303 0.000003059 19 8 0.000007419 0.000013272 0.000023498 20 8 -0.000031319 -0.000018015 -0.000009668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031319 RMS 0.000009167 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036758 RMS 0.000005990 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 --- 0.00219 0.00242 0.00296 0.00384 0.00486 Eigenvalues --- 0.00686 0.01372 0.03444 0.03716 0.03912 Eigenvalues --- 0.04119 0.04428 0.04490 0.04553 0.04630 Eigenvalues --- 0.05359 0.05527 0.06673 0.06947 0.07287 Eigenvalues --- 0.11265 0.12340 0.12427 0.13012 0.13174 Eigenvalues --- 0.14247 0.14382 0.17886 0.18154 0.18704 Eigenvalues --- 0.19419 0.20233 0.22150 0.24621 0.27878 Eigenvalues --- 0.28526 0.30217 0.30921 0.31925 0.32936 Eigenvalues --- 0.33541 0.33871 0.34151 0.34200 0.34348 Eigenvalues --- 0.34643 0.34701 0.34751 0.34914 0.35046 Eigenvalues --- 0.35346 0.44217 0.52885 0.53715 Angle between quadratic step and forces= 78.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030526 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05939 0.00000 0.00000 -0.00001 -0.00001 2.05938 R2 2.05903 0.00000 0.00000 0.00000 0.00000 2.05903 R3 2.05879 0.00000 0.00000 -0.00001 -0.00001 2.05878 R4 2.86849 0.00000 0.00000 -0.00003 -0.00003 2.86846 R5 2.06485 0.00000 0.00000 0.00001 0.00001 2.06485 R6 2.88004 -0.00001 0.00000 -0.00004 -0.00004 2.88000 R7 2.69638 0.00002 0.00000 0.00008 0.00008 2.69646 R8 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R9 2.06476 0.00000 0.00000 0.00001 0.00001 2.06477 R10 2.86898 0.00001 0.00000 0.00003 0.00003 2.86902 R11 2.05738 0.00000 0.00000 0.00001 0.00001 2.05739 R12 2.85867 0.00001 0.00000 0.00002 0.00002 2.85869 R13 2.76383 -0.00003 0.00000 -0.00011 -0.00011 2.76372 R14 2.06166 0.00000 0.00000 0.00000 0.00000 2.06166 R15 2.05804 0.00000 0.00000 -0.00001 -0.00001 2.05803 R16 2.05618 0.00000 0.00000 0.00000 0.00000 2.05618 R17 2.69671 -0.00001 0.00000 -0.00003 -0.00003 2.69668 R18 1.81755 -0.00001 0.00000 -0.00002 -0.00002 1.81753 R19 2.45518 -0.00004 0.00000 -0.00007 -0.00007 2.45511 A1 1.88415 0.00000 0.00000 0.00001 0.00001 1.88415 A2 1.89103 0.00000 0.00000 -0.00001 -0.00001 1.89102 A3 1.92174 0.00000 0.00000 0.00001 0.00001 1.92175 A4 1.90396 0.00000 0.00000 -0.00001 -0.00001 1.90395 A5 1.93324 0.00000 0.00000 0.00002 0.00002 1.93326 A6 1.92864 0.00000 0.00000 -0.00002 -0.00002 1.92862 A7 1.90729 0.00000 0.00000 0.00002 0.00002 1.90731 A8 1.95957 0.00000 0.00000 0.00006 0.00006 1.95963 A9 1.95874 0.00000 0.00000 -0.00002 -0.00002 1.95872 A10 1.91330 0.00000 0.00000 0.00002 0.00002 1.91332 A11 1.75617 0.00000 0.00000 -0.00005 -0.00005 1.75612 A12 1.95749 0.00000 0.00000 -0.00004 -0.00004 1.95745 A13 1.90851 0.00000 0.00000 0.00000 0.00000 1.90851 A14 1.88616 0.00000 0.00000 0.00003 0.00003 1.88618 A15 1.98569 0.00000 0.00000 0.00002 0.00002 1.98570 A16 1.87326 0.00000 0.00000 -0.00003 -0.00003 1.87323 A17 1.90222 0.00000 0.00000 -0.00001 -0.00001 1.90221 A18 1.90477 0.00000 0.00000 -0.00001 -0.00001 1.90475 A19 1.93305 0.00000 0.00000 -0.00001 -0.00001 1.93304 A20 2.00932 0.00001 0.00000 0.00000 0.00000 2.00933 A21 1.82007 0.00000 0.00000 -0.00003 -0.00003 1.82005 A22 1.93159 0.00000 0.00000 -0.00002 -0.00002 1.93157 A23 1.85068 0.00000 0.00000 0.00004 0.00004 1.85072 A24 1.90914 0.00000 0.00000 0.00002 0.00002 1.90916 A25 1.93729 0.00000 0.00000 0.00005 0.00005 1.93735 A26 1.91719 0.00000 0.00000 -0.00003 -0.00003 1.91716 A27 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A28 1.90230 0.00000 0.00000 0.00000 0.00000 1.90229 A29 1.90331 0.00000 0.00000 0.00001 0.00001 1.90332 A30 1.88624 0.00000 0.00000 -0.00003 -0.00003 1.88621 A31 1.89936 0.00000 0.00000 0.00000 0.00000 1.89936 A32 1.77004 -0.00001 0.00000 -0.00003 -0.00003 1.77000 A33 1.95784 -0.00001 0.00000 0.00000 0.00000 1.95784 D1 -1.08010 0.00000 0.00000 -0.00002 -0.00002 -1.08011 D2 1.04667 0.00000 0.00000 0.00007 0.00007 1.04674 D3 -3.01262 0.00000 0.00000 0.00005 0.00005 -3.01257 D4 3.12033 0.00000 0.00000 -0.00004 -0.00004 3.12029 D5 -1.03608 0.00000 0.00000 0.00004 0.00004 -1.03603 D6 1.18782 0.00000 0.00000 0.00002 0.00002 1.18783 D7 1.00829 0.00000 0.00000 -0.00003 -0.00003 1.00825 D8 3.13506 0.00000 0.00000 0.00005 0.00005 3.13511 D9 -0.92423 0.00000 0.00000 0.00003 0.00003 -0.92420 D10 0.92088 0.00000 0.00000 -0.00017 -0.00017 0.92070 D11 -1.11293 0.00000 0.00000 -0.00016 -0.00016 -1.11309 D12 3.05206 0.00000 0.00000 -0.00017 -0.00017 3.05189 D13 3.04422 0.00000 0.00000 -0.00009 -0.00009 3.04413 D14 1.01041 0.00000 0.00000 -0.00007 -0.00007 1.01034 D15 -1.10778 0.00000 0.00000 -0.00009 -0.00009 -1.10787 D16 -1.30368 0.00000 0.00000 -0.00016 -0.00016 -1.30385 D17 2.94569 0.00000 0.00000 -0.00015 -0.00015 2.94554 D18 0.82750 0.00000 0.00000 -0.00016 -0.00016 0.82734 D19 -1.17784 0.00000 0.00000 -0.00004 -0.00004 -1.17788 D20 3.07947 0.00000 0.00000 -0.00003 -0.00003 3.07944 D21 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04716 D22 -1.16792 0.00000 0.00000 -0.00024 -0.00024 -1.16816 D23 1.03978 0.00000 0.00000 -0.00028 -0.00028 1.03950 D24 3.13151 0.00000 0.00000 -0.00027 -0.00027 3.13125 D25 0.96673 0.00000 0.00000 -0.00024 -0.00024 0.96650 D26 -3.10875 0.00000 0.00000 -0.00027 -0.00027 -3.10903 D27 -1.01702 0.00000 0.00000 -0.00026 -0.00026 -1.01728 D28 3.00747 0.00000 0.00000 -0.00028 -0.00028 3.00719 D29 -1.06802 0.00000 0.00000 -0.00031 -0.00031 -1.06833 D30 1.02372 0.00000 0.00000 -0.00030 -0.00030 1.02341 D31 0.88139 0.00000 0.00000 -0.00049 -0.00049 0.88090 D32 -1.22363 0.00000 0.00000 -0.00051 -0.00051 -1.22414 D33 2.98734 0.00000 0.00000 -0.00046 -0.00046 2.98689 D34 3.08983 0.00000 0.00000 -0.00052 -0.00052 3.08931 D35 0.98482 0.00000 0.00000 -0.00054 -0.00054 0.98428 D36 -1.08740 0.00000 0.00000 -0.00048 -0.00048 -1.08788 D37 -1.16053 0.00000 0.00000 -0.00048 -0.00048 -1.16101 D38 3.01764 0.00000 0.00000 -0.00049 -0.00049 3.01715 D39 0.94543 0.00000 0.00000 -0.00044 -0.00044 0.94499 D40 2.89370 0.00000 0.00000 0.00009 0.00009 2.89379 D41 0.85203 0.00000 0.00000 0.00010 0.00010 0.85213 D42 -1.23146 0.00000 0.00000 0.00009 0.00009 -1.23137 D43 1.92748 0.00000 0.00000 0.00018 0.00018 1.92766 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.003468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0898 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0896 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5241 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4269 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0901 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0926 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5182 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0887 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5127 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4626 -DE/DX = 0.0 ! ! R14 R(12,13) 1.091 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.427 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 107.9538 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.3478 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.1074 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0888 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.7663 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.5032 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.2795 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.2749 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.2276 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6239 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.6212 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.1559 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3495 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0689 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.7715 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.3297 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9892 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.135 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.7557 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1258 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.2824 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6719 -DE/DX = 0.0 ! ! A23 A(11,10,19) 106.0363 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.3856 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9988 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.8467 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.8177 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.9935 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.0517 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0737 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8254 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4157 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.176 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.885 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 59.97 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.6102 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.782 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.363 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 68.0568 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 57.7707 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.6257 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -52.9545 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 52.7624 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.7664 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 174.8702 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 174.4209 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 57.8921 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -63.4712 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -74.6956 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 168.7756 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 47.4123 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -67.4852 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 176.4406 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 59.998 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -66.9169 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 59.5748 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 179.4225 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 55.3898 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -178.1185 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -58.2708 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 172.3153 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -61.1929 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 58.6548 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 50.4999 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -70.1087 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 171.1622 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.0345 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 56.4258 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -62.3033 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -66.4932 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 172.8981 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 54.1691 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 165.7967 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 48.8177 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -70.5573 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 110.4363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE354\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,-2.4282499477,-1.887524704,-1.2355221712\C,-2.5891 889425,-0.9376831953,-0.7260878129\H,-2.7472873934,-0.1720579014,-1.48 5058192\H,-3.4868601226,-1.0241524487,-0.114826335\C,-1.3881034323,-0. 5989368358,0.1380813755\H,-1.2650345495,-1.369604978,0.9028370622\C,-0 .1060038414,-0.4771851081,-0.6768615169\H,-0.265714516,0.220138133,-1. 4994170148\H,0.1106394811,-1.4540560794,-1.1157423595\C,1.0931065464,- 0.0187641183,0.1336430141\H,0.9609095885,1.0077887249,0.4713129964\C,1 .4675469047,-0.9176916483,1.2912732247\H,1.5503103956,-1.9565920136,0. 9686514149\H,0.712111151,-0.8483083925,2.0726665464\H,2.4190765648,-0. 5997077352,1.7124718036\O,-1.6173351012,0.5481375183,0.9551538617\O,-1 .7227219865,1.6975869658,0.1160454602\H,-2.6560919676,1.9124771971,0.2 038886801\O,2.1910293696,0.011805446,-0.8321199031\O,3.2227207991,0.66 02071734,-0.3813781342\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.865 9902\S2=0.754602\S2-1=0.\S2A=0.750014\RMSD=5.215e-09\RMSF=9.167e-06\Ze roPoint=0.1661494\Thermal=0.1770542\Dipole=-1.5976502,-0.6659417,0.106 9275\DipoleDeriv=0.0637415,0.0468298,0.0204052,0.0157375,-0.071088,-0. 0822285,-0.000584,-0.0783549,0.0359634,-0.0945339,-0.0492025,-0.108887 6,0.0041087,0.0198197,-0.0406124,-0.0274906,-0.068087,0.0081201,0.0403 326,-0.0181726,-0.0021036,0.0330825,-0.0090252,0.1076021,-0.0388248,0. 0645861,-0.0104289,-0.116661,-0.0243528,0.0465693,-0.0067564,0.0776985 ,0.0004164,0.0915307,0.0121186,-0.004722,0.5530764,-0.0115918,0.011603 1,-0.0345482,0.4935297,0.1899191,-0.0951941,0.2745212,0.3757244,0.0398 546,0.0271793,-0.0149198,0.0321217,-0.0587154,0.0451271,0.001124,0.034 1683,-0.0671973,-0.1356588,-0.0333016,0.0612724,-0.0565559,0.083136,0. 0089285,0.0165933,-0.0177784,-0.0279413,0.0248089,0.0215902,-0.0529847 ,-0.0102991,0.019133,0.0855188,-0.0444979,0.0551283,-0.0338127,0.03218 34,0.0436087,0.0159529,0.0166183,-0.082466,-0.0792391,-0.0082543,-0.05 22271,0.0439173,0.6530117,0.0651812,-0.0530169,0.0299967,0.2754276,-0. 0900919,-0.0468336,-0.128,0.3910988,0.0036866,-0.0392207,-0.0073045,0. 0163042,-0.0655832,-0.0188073,0.022996,0.0228199,0.0106438,-0.1048774, -0.0080162,-0.0580984,0.0110243,0.0763891,0.0764158,-0.0237428,0.07952 92,-0.0668309,0.0809987,-0.0004282,-0.0069426,0.0161867,-0.1075621,-0. 0169147,-0.001606,-0.0838158,0.022911,0.0096932,0.0032802,0.1064807,-0 .0001555,0.0493533,-0.0001863,0.1208885,0.0165952,0.0052642,-0.0436165 ,-0.0079152,-0.0923125,-0.0370752,0.0519159,-0.014834,-0.04941,0.00044 34,0.0524591,-0.4342081,-0.0512981,0.0579378,-0.0105796,-0.2668333,-0. 1726751,0.0590548,-0.2473513,-0.3222236,-0.1404342,0.1129903,-0.049736 ,0.0886016,-0.4660931,-0.0921368,-0.0546354,-0.0061419,-0.2793196,0.17 57127,-0.0290209,0.020622,-0.0418294,0.2995129,0.0491059,0.029247,0.06 92414,0.2804522,-0.4872615,-0.1725214,-0.0428606,-0.122798,-0.2200172, -0.033942,-0.0696818,-0.0168005,-0.2650038,-0.1198491,0.1243823,0.1483 237,0.0568147,-0.0985322,0.0786345,0.1193209,0.0694052,-0.1490743\Pola r=96.1485838,3.4728059,79.0803862,2.2328075,-0.7508714,73.7689891\PG=C 01 [X(C5H11O4)]\NImag=0\\0.05590685,-0.03897619,0.27162239,-0.01903899 ,0.12087029,0.11088499,-0.05429316,0.03488228,0.01785866,0.52442684,0. 03688813,-0.25206468,-0.10927492,-0.01974215,0.57395738,0.01933177,-0. 10995302,-0.10360098,-0.05056521,-0.01243689,0.55209275,-0.00175940,0. 00316497,-0.00349940,-0.05404415,0.02512291,-0.02381417,0.05673141,0.0 0325344,-0.01859200,0.02033975,0.02697321,-0.18122498,0.13282826,-0.02 845177,0.19498737,0.00237189,-0.01142751,0.01211659,-0.02472132,0.1318 5739,-0.17614280,0.03014852,-0.14480752,0.18995199,-0.00297165,-0.0003 7592,0.00136152,-0.22690782,-0.01728035,0.12387861,0.00511605,-0.00006 107,-0.00372399,0.24801425,0.02410794,0.00370129,-0.01561252,-0.016619 05,-0.04943844,0.01332395,-0.02002364,-0.00085049,0.01215078,0.0194190 5,0.04814894,0.01103199,0.00254609,-0.00843294,0.12691247,0.01296371,- 0.13628541,0.01759392,-0.00063084,-0.01174745,-0.13527089,-0.01326678, 0.14388352,0.00650105,0.00326033,0.00654057,-0.16226818,-0.01051681,-0 .05161735,-0.00461658,-0.00121520,-0.00329310,-0.02280461,-0.00628733, -0.01828258,0.48794075,-0.02279513,-0.00633509,-0.01579862,-0.01559999 ,-0.08074792,-0.00587031,0.02206072,0.00626491,0.01486700,-0.00075916, -0.00247710,-0.00185721,-0.00184451,0.51412993,-0.00867874,-0.00095870 ,-0.00812754,-0.05480628,-0.00015017,-0.11542277,-0.01921014,-0.005685 71,-0.01522086,0.01741629,0.00393328,0.01145631,0.02082347,-0.09540420 ,0.56902659,0.00098824,-0.00026886,0.00053453,-0.00476380,0.01791914,- 0.02034193,-0.00369071,-0.00135404,-0.00301570,0.00061493,0.00054593,0 .00063838,-0.05180591,0.01931931,-0.01912802,0.06146740,0.00054828,0.0 0041960,0.00041249,-0.00160089,0.00725343,-0.00564163,-0.00187059,0.00 038140,-0.00155597,0.00047025,0.00009010,0.00028150,0.01902433,-0.1710 9501,0.12276742,-0.02305139,0.20079208,0.00028666,-0.00022114,0.000014 69,-0.00308377,0.01261445,-0.01293979,-0.00296291,-0.00121067,-0.00118 885,-0.00008898,-0.00027608,0.00097446,-0.02050297,0.13292091,-0.17913 063,0.02235227,-0.13388302,0.19365058,0.00016715,0.00050873,0.00063683 ,-0.03019931,-0.00722554,0.01396319,0.00155180,0.00045638,0.00132383,- 0.00345793,-0.00099402,-0.00262832,-0.15399107,-0.01616004,0.04061969, 0.00175983,-0.00051399,-0.00041052,0.48610928,0.00010823,-0.00008484,- 0.00003008,-0.00688570,0.00177610,0.00613408,0.00134868,0.00024938,-0. 00041533,-0.00146982,-0.00021913,-0.00131475,-0.01892391,-0.07994531,0 .01824431,-0.02016181,-0.00034501,0.01249984,-0.02083251,0.60193095,0. 00049734,0.00008407,0.00038112,-0.01602514,0.00020616,0.01262698,-0.00 099629,-0.00033716,0.00035190,-0.00504857,-0.00105634,-0.00241682,0.04 528760,0.01115378,-0.11268616,0.02075972,0.00185493,-0.01286103,0.0082 9223,-0.01693319,0.54971873,0.00001292,0.00001327,-0.00005025,0.001684 96,-0.00053033,0.00094830,-0.00063462,0.00031213,-0.00045047,0.0002568 1,0.00026391,-0.00016103,0.00304515,-0.02123493,0.02262008,-0.00461744 ,0.00012000,0.00306739,-0.05409311,0.02462173,-0.03010128,0.06318984,- 0.00001774,-0.00013674,0.00012813,0.00016005,0.00006849,-0.00006959,-0 .00052637,0.00016992,-0.00006408,0.00000456,0.00015515,-0.00028203,-0. 00014999,-0.00219715,0.00203441,-0.00052212,0.00105788,-0.00007278,0.0 2538400,-0.16091558,0.12901046,-0.02533064,0.17149917,0.00006575,-0.00 012464,0.00000072,-0.00107766,-0.00080142,0.00074099,0.00051227,0.0000 8663,0.00065433,-0.00013872,-0.00035043,0.00009954,-0.00157404,0.01303 780,-0.01528759,0.00260757,-0.00021853,-0.00102114,-0.03071500,0.12659 876,-0.19648281,0.03358786,-0.14030395,0.21412686,-0.00104133,-0.00043 129,-0.00018295,0.00027162,0.00003928,-0.00053596,-0.00002235,-0.00000 052,0.00011399,0.00036339,-0.00024879,-0.00002104,-0.00305016,0.025503 47,0.00772220,0.00120015,-0.00028693,-0.00000998,-0.05905254,0.0479299 2,0.02047121,-0.00155854,0.00358520,0.00194499,0.06566172,-0.00013881, 0.00050103,0.00017408,-0.00025009,-0.00027335,-0.00016091,-0.00006995, -0.00002792,-0.00010492,0.00011330,0.00028314,0.00014600,-0.00155092,0 .00129767,0.00174028,0.00040611,0.00062227,-0.00027556,0.04831310,-0.2 5673389,-0.09147420,0.00411086,-0.01753326,-0.00890455,-0.04988794,0.2 7874514,0.00000173,0.00013594,0.00045842,-0.00066689,0.00007001,0.0003 3737,-0.00003165,0.00011820,0.00001637,-0.00014929,0.00022237,-0.00013 999,0.00233442,-0.01690507,-0.00785203,-0.00067396,-0.00004188,0.00010 624,0.01968894,-0.09045284,-0.08782254,-0.00512108,0.02169710,0.010916 18,-0.02186313,0.10248997,0.09530842,0.00017172,-0.00016370,-0.0000005 6,-0.00162675,0.00019083,0.00218459,0.00006086,0.00002158,0.00014916,- 0.00019517,-0.00023282,-0.00055930,-0.02823919,-0.00711526,-0.00868160 ,0.00109773,0.00026272,-0.00077083,-0.13745621,-0.02722967,-0.05923176 ,-0.00545405,-0.00215554,-0.00315022,0.00434268,0.00113986,0.00399475, 0.44264151,0.00017293,0.00023324,0.00020906,0.00089169,0.00000896,-0.0 0082652,-0.00028986,0.00012998,-0.00011634,0.00036539,0.00067570,0.000 05608,-0.00180991,-0.00057972,0.00319906,-0.00066446,-0.00049963,-0.00 029549,-0.02150490,-0.09662507,-0.02502918,0.01846305,0.00746040,0.012 58137,-0.02679697,-0.01168845,-0.01805537,-0.00934449,0.61160697,-0.00 010705,0.00004710,-0.00010354,0.00403268,0.00042825,-0.00405153,-0.000 04337,-0.00017014,0.00005794,0.00174396,0.00025984,0.00102963,0.012061 46,0.00838020,0.01822560,0.00065820,0.00077291,-0.00050459,-0.04498870 ,-0.02165287,-0.12487691,-0.02083892,-0.00978923,-0.01517414,-0.012376 25,-0.00466171,-0.00858270,0.06126647,0.05665226,0.48033335,0.00014203 ,0.00015997,0.00011954,-0.00007089,0.00020791,0.00011807,-0.00001043,- 0.00001336,-0.00006673,-0.00010695,0.00005342,0.00004013,0.00127741,-0 .00105908,-0.00089807,-0.00004862,0.00005042,0.00002413,0.00443574,-0. 02567404,-0.00915573,0.00106391,0.00062132,0.00033131,-0.00446743,-0.0 0184998,-0.00272868,-0.05095134,0.02371936,0.00215070,0.06212038,0.000 03271,0.00007490,0.00007742,-0.00014443,0.00005778,0.00014167,-0.00000 158,-0.00001846,-0.00001555,-0.00008054,-0.00000380,-0.00001548,0.0000 0230,-0.00103285,-0.00101152,0.00007268,0.00004553,-0.00002959,0.00013 581,-0.00716847,-0.00242879,-0.00015014,0.00072871,-0.00011628,-0.0009 2940,0.00083908,-0.00052765,0.02991227,-0.29498337,-0.07764549,-0.0311 7252,0.31263102,0.00000570,0.00007483,0.00002622,-0.00005352,-0.000096 15,0.00002305,-0.00000159,-0.00000562,-0.00001561,-0.00005295,0.000059 89,0.00002004,0.00039915,-0.00025562,-0.00047947,-0.00001872,0.0000251 7,0.00001607,-0.00015662,-0.01580227,-0.00519104,0.00047973,-0.0001678 9,0.00021756,-0.00226437,-0.00087539,-0.00107865,0.00700975,-0.0727304 3,-0.07030214,-0.01192743,0.08184136,0.08760801,0.00006731,0.00003185, 0.00002236,0.00008617,0.00022078,-0.00004444,0.00001837,-0.00011403,0. 00007267,-0.00007235,-0.00006359,0.00009616,0.00081512,-0.00005760,-0. 00097851,-0.00081959,0.00002369,-0.00051038,-0.00581793,0.01886068,-0. 02379826,-0.00449797,-0.00214255,-0.00301968,0.00122420,0.00007822,0.0 0097472,-0.08943044,0.02227143,-0.03299908,0.00044440,0.00179380,-0.00 374946,0.58282410,0.00001748,0.00000021,-0.00002509,-0.00015147,0.0003 4160,0.00004723,-0.00001585,-0.00006488,-0.00003447,-0.00008114,-0.000 05987,0.00001284,0.00007621,-0.00029210,-0.00043825,-0.00030168,0.0005 0685,-0.00009167,-0.00020782,0.00740252,-0.00763322,-0.00276379,-0.000 41874,-0.00221915,-0.00079678,0.00110709,-0.00101709,0.02286954,-0.133 80573,0.05449818,0.00869274,-0.01768834,0.02674369,0.01694507,0.548607 53,-0.00000836,-0.00003852,-0.00004006,0.00022814,0.00033732,-0.000314 77,-0.00011820,-0.00005491,-0.00007529,0.00006007,-0.00003178,0.000069 10,-0.00105945,-0.00027014,0.00062818,-0.00002436,0.00058824,-0.000225 34,-0.00864253,0.00980226,-0.01423471,-0.00154410,-0.00043993,-0.00038 780,0.00097396,0.00093219,0.00047251,-0.02902853,0.05274729,-0.1373627 6,0.00077730,-0.00424071,0.00804198,-0.01807507,0.04639598,0.52408016, -0.00002771,-0.00001421,-0.00004655,-0.00001993,-0.00013119,0.00004255 ,0.00004536,-0.00000168,0.00003605,0.00001544,0.00000295,-0.00000876,0 .00002427,0.00057075,0.00008940,-0.00017011,-0.00006709,0.00024189,0.0 0024884,0.00081227,0.00072482,0.00009322,-0.00021597,0.00002328,0.0000 1320,-0.00011088,-0.00036099,-0.00224782,0.00837092,0.00368153,0.00051 496,0.00087239,-0.00176711,-0.04999823,0.01760627,0.00497481,0.0480423 1,0.00001328,0.00001556,0.00003087,0.00006462,0.00002473,-0.00006295,- 0.00002437,-0.00000294,-0.00001793,0.00002084,-0.00000397,0.00001277,0 .00011761,-0.00022640,0.00002698,0.00024464,-0.00010427,-0.00007743,-0 .00101188,0.00103333,-0.00079551,-0.00019778,0.00036029,0.00004512,0.0 0069364,0.00048099,0.00071684,0.00231917,-0.02167024,-0.00659288,0.000 79662,-0.00071181,0.00363045,0.01767668,-0.28535878,-0.07667676,-0.021 56581,0.31214726,-0.00000063,-0.00000829,0.00001478,0.00000312,0.00002 454,0.00000745,-0.00000441,0.00000577,-0.00001127,0.00000847,-0.000008 34,-0.00000746,-0.00018501,-0.00020785,0.00017052,0.00001982,-0.000018 45,-0.00008707,0.00066359,0.00058930,0.00176784,0.00031766,-0.00017040 ,0.00007237,0.00005414,-0.00059420,-0.00027679,-0.00263565,0.02780104, 0.00784119,-0.00119962,0.00295317,-0.00399084,0.00593334,-0.07848111,- 0.07361570,-0.00442089,0.08177940,0.07682314,0.00001647,0.00000288,0.0 0001210,0.00001783,0.00013400,0.00001725,-0.00003071,-0.00000425,-0.00 002197,0.00000663,0.00000344,-0.00000599,-0.00159417,-0.00011555,-0.00 096407,-0.00121861,-0.00010912,-0.00116887,-0.00000247,-0.00067560,0.0 0059606,0.00010181,0.00012928,0.00017188,-0.00006376,0.00006361,-0.000 05619,0.00515492,-0.00091821,-0.00659060,0.00047128,-0.00030721,0.0005 6679,-0.17732577,0.01261387,0.13619948,-0.00106835,-0.00023913,-0.0006 7127,0.19287166,-0.00002663,-0.00001432,-0.00004557,0.00000042,-0.0001 9670,-0.00004210,0.00002880,0.00000203,0.00005367,0.00001183,0.0000213 1,0.00000674,0.00033845,0.00095759,0.00003997,-0.00036956,-0.00007400, -0.00010962,0.00002543,0.00021997,-0.00050270,-0.00010076,-0.00007218, -0.00001242,0.00006053,0.00007697,-0.00000186,-0.01545601,0.00154260,0 .01120887,-0.00032904,0.00026987,-0.00076039,0.01427048,-0.04892505,-0 .01315023,0.02191042,0.00006913,-0.02193220,-0.01370226,0.04884477,0.0 0000841,0.00004453,0.00000856,-0.00010970,-0.00036873,0.00031480,0.000 17459,0.00000820,0.00010371,-0.00002941,-0.00000384,-0.00002375,-0.000 30159,0.00031602,-0.00130606,-0.00103304,-0.00057991,0.00001500,-0.000 02649,-0.00043733,0.00017662,-0.00006082,0.00012814,0.00014947,-0.0000 1711,0.00016166,0.00004953,0.01881236,-0.00421751,-0.01623583,0.000056 51,0.00020720,0.00097023,0.13441451,-0.01185891,-0.18579475,0.00522872 ,0.00013150,-0.00639564,-0.14706735,0.01198013,0.20099420,0.00000996,- 0.00000645,-0.00000154,-0.00002249,0.00014646,-0.00003815,-0.00004963, -0.00002042,-0.00002717,-0.00002946,-0.00001105,0.00000642,0.00034987, -0.00027390,0.00009968,0.00015065,0.00024363,-0.00010154,0.00051436,0. 00139456,-0.00027395,-0.00026931,-0.00030782,-0.00021331,-0.00002475,- 0.00004900,-0.00003765,-0.00752979,-0.00273529,-0.00284563,0.00019825, 0.00028884,-0.00015206,-0.25658258,-0.07020106,-0.09360289,0.00450608, 0.00165132,0.00247331,-0.01777069,-0.00621999,-0.00909517,0.27666334,- 0.00000085,-0.00000456,0.00002609,0.00006716,0.00001463,-0.00008266,-0 .00003421,0.00002242,-0.00002645,0.00003253,0.00001140,-0.00000567,-0. 00045466,-0.00027906,0.00026159,0.00011239,0.00001501,-0.00019259,-0.0 0032943,-0.00236490,0.00310483,0.00079709,0.00058867,0.00078639,0.0001 2936,0.00012806,0.00038258,0.02023300,0.00679697,0.00745570,0.00005435 ,0.00067547,-0.00077597,-0.07224451,-0.07326846,-0.03242573,-0.0271404 3,-0.00757151,-0.01052303,0.00268194,-0.00032488,0.00133101,0.07647292 ,0.07513465,0.00001826,0.00002478,0.00000513,-0.00012651,-0.00014756,0 .00016987,0.00009770,-0.00000914,0.00006668,-0.00006343,-0.00002364,0. 00000341,0.00092300,0.00024126,-0.00057351,-0.00009907,-0.00031823,0.0 0023222,-0.00006776,0.00444091,-0.00374439,-0.00146567,-0.00039355,-0. 00079361,0.00028439,0.00012239,0.00029896,-0.02356050,-0.00852403,-0.0 1288130,0.00072656,-0.00007829,0.00077677,-0.09045190,-0.03172730,-0.0 8545813,-0.00815166,-0.00215294,-0.00437111,0.02095219,0.00762805,0.01 050376,0.10172466,0.03206401,0.09330051,-0.00403762,-0.00148037,-0.004 81164,0.00913730,-0.02299995,-0.01589439,0.00069256,0.00084634,0.00005 688,0.00325967,0.00029672,0.00108598,-0.06638883,0.01275532,0.02141057 ,-0.00041494,0.00451391,0.00146649,-0.00422768,0.03045368,0.01999579,0 .00065074,-0.00030851,-0.00002987,-0.00564420,-0.00075278,0.00462830,0 .00103488,-0.00052120,-0.00006495,-0.00113696,0.00127590,0.00050513,-0 .00026961,0.00009561,0.00001194,-0.00001279,0.00006025,0.00008969,-0.0 0042020,-0.00003605,0.00000315,-0.00004360,0.00008329,-0.00005991,0.10 732431,-0.00371558,-0.00022493,-0.00250097,-0.00082035,-0.02275606,-0. 01726232,0.00069924,0.00031791,0.00092656,0.00079893,0.00079134,0.0012 8664,0.01491084,-0.12701327,-0.08261710,0.00640538,-0.03206478,-0.0126 0382,0.01076311,-0.01147483,-0.00921712,-0.00057141,-0.00017773,0.0007 9030,0.00183013,0.00121826,-0.00087172,-0.00144688,-0.00047561,-0.0011 0313,0.00028349,0.00056590,0.00037904,0.00039038,-0.00029204,-0.000258 52,-0.00009060,0.00016166,-0.00002870,0.00003555,-0.00016148,0.0002942 5,-0.00000957,-0.00000257,0.00016556,-0.06750365,0.38616351,-0.0060493 6,-0.00063411,-0.00422873,0.00379595,-0.03313974,-0.01887803,0.0011431 8,0.00094059,0.00013027,0.00041943,0.00077026,0.00165546,0.00951681,-0 .03870474,-0.15312143,-0.00360210,0.01949591,0.01108647,0.00965642,-0. 03059134,-0.01628926,-0.00116154,0.00035722,-0.00003430,0.00534404,0.0 0154680,-0.00354030,-0.00223802,-0.00091860,-0.00059288,0.00116321,0.0 0054961,0.00036369,0.00019735,0.00040645,-0.00028756,-0.00013225,0.000 09832,-0.00009027,-0.00030495,-0.00005101,0.00032330,-0.00000253,-0.00 009772,0.00024041,-0.00929081,-0.01341368,0.32208766,0.00025243,-0.000 25507,0.00047347,0.00026161,-0.00262876,0.00065411,0.00060753,-0.00054 077,0.00126972,0.00001434,0.00020639,-0.00010205,-0.00378502,0.0085043 3,-0.01185761,0.00023530,0.00307333,0.00227950,-0.00059319,0.00184954, -0.00007090,-0.00059976,0.00115853,-0.00037104,0.00019086,-0.00000391, -0.00049646,-0.00005337,0.00047066,-0.00046076,-0.00045453,-0.00010118 ,0.00000825,0.00001742,0.00016277,-0.00008239,-0.00005784,-0.00003073, 0.00003362,0.00019213,-0.00011555,0.00024415,-0.00006387,-0.00001590,0 .00003383,-0.04689482,0.04308617,-0.00899929,0.55705473,0.00072757,0.0 0048006,0.00100631,-0.00045566,0.00270050,-0.00103040,-0.00093243,-0.0 0149981,-0.00019469,-0.00040710,-0.00037139,0.00011350,0.00177049,-0.0 4540504,0.03336318,0.00134933,-0.00582264,-0.00781799,-0.00030086,0.00 379105,-0.00144626,0.00182599,-0.00102444,-0.00057153,-0.00097198,0.00 012254,0.00092720,-0.00052087,-0.00112924,-0.00042263,0.00029377,0.000 35843,-0.00003072,0.00032628,0.00015712,0.00026921,-0.00016061,0.00013 007,0.00003221,-0.00010280,-0.00015035,-0.00028189,0.00017261,0.000018 06,-0.00001756,0.00833174,-0.17304230,0.09055397,-0.12413434,0.2632892 4,0.00027706,-0.00088198,0.00089666,-0.00086575,-0.00147748,-0.0010706 7,0.00073631,-0.00122873,0.00174724,0.00004340,-0.00001614,0.00000235, -0.00002714,-0.00366456,0.01492367,0.00084989,-0.00404970,0.00130079,0 .00148504,-0.00143937,0.00054303,-0.00034877,-0.00130084,0.00087642,0. 00008979,-0.00035730,0.00051782,0.00016440,0.00002096,-0.00031203,-0.0 0015232,-0.00008249,-0.00004332,0.00023635,0.00000514,-0.00014976,-0.0 0005279,0.00001383,0.00005758,0.00013804,-0.00013135,0.00015782,-0.000 02832,-0.00000029,0.00009138,0.00926346,0.11373096,-0.13187921,-0.0642 9273,-0.11241684,0.13220269,-0.00019486,0.00002343,0.00008915,0.000092 67,0.00022555,-0.00043243,0.00002608,-0.00018022,-0.00014054,-0.000277 81,-0.00024405,0.00016935,0.00006124,0.00079819,0.00229293,0.00010657, -0.00070793,-0.00040532,-0.00002913,-0.00049259,-0.00035139,0.00009118 ,0.00001412,-0.00015963,0.00016798,0.00001190,-0.00013644,-0.00019111, -0.00024917,-0.00008955,0.00012058,0.00004172,0.00012138,0.00000749,0. 00008762,0.00008627,-0.00002073,0.00001433,-0.00003686,-0.00003387,0.0 0002583,-0.00007095,0.00002922,-0.00000239,-0.00000580,0.00734108,-0.0 0517778,0.00028729,-0.50633127,0.11276399,0.05255893,0.49892588,-0.000 26415,0.00039638,-0.00003630,0.00004479,0.00038133,0.00001499,-0.00015 992,-0.00026272,-0.00101214,-0.00034282,-0.00038059,0.00014683,0.00455 775,-0.00359147,0.00471697,-0.00004336,-0.00125526,-0.00085325,-0.0004 2619,-0.00031017,0.00027879,-0.00000639,0.00006451,-0.00005429,-0.0000 0032,0.00009305,-0.00004514,0.00008128,-0.00008700,0.00009157,0.000193 04,0.00001361,0.00009857,-0.00008927,-0.00001403,0.00003126,0.00002341 ,0.00003751,-0.00001806,-0.00001447,0.00001448,-0.00000773,-0.00002208 ,0.00001550,-0.00002208,0.03430320,-0.02215538,0.00223349,0.06940390,- 0.04300578,0.01333750,-0.10702192,0.07004100,-0.00008943,0.00037104,-0 .00030072,0.00001324,-0.00057859,0.00153986,0.00017548,-0.00017372,-0. 00081692,-0.00000558,-0.00000281,0.00001397,0.00098413,-0.00016796,-0. 00215606,-0.00021842,0.00032587,0.00036361,0.00001619,-0.00017355,-0.0 0063208,0.00016683,-0.00014420,0.00030653,0.00008798,-0.00017687,0.000 12865,-0.00005743,0.00022022,-0.00003938,-0.00010642,-0.00006646,-0.00 010536,-0.00002889,-0.00002350,-0.00005711,0.00000217,-0.00002585,0.00 001723,0.00003968,-0.00000328,0.00008111,-0.00003591,0.00000969,0.0000 1916,-0.02880478,0.02181190,-0.00744524,0.08165383,-0.00223561,-0.0200 0737,-0.05376973,-0.01889337,0.02914995,0.00002548,-0.00006375,-0.0000 4219,-0.00089558,-0.00009753,0.00113160,-0.00000021,0.00005639,-0.0000 5776,-0.00044444,-0.00010967,-0.00030291,-0.00083933,-0.00123368,-0.00 409308,-0.00009685,-0.00006828,0.00027169,-0.03912875,-0.00373522,0.01 870296,0.00140508,0.00029126,0.00139627,0.00154029,0.00061742,0.000762 42,-0.07378370,0.01840494,0.04789960,-0.01900886,-0.00172782,0.0152396 4,-0.00297187,-0.00509792,0.01240869,0.00061218,-0.00006977,-0.0007924 0,0.00016748,-0.00092273,-0.00041256,-0.00054360,-0.00065650,-0.001352 18,-0.00014694,-0.00009777,0.00002868,0.00001341,0.00026925,-0.0000438 1,0.00006119,-0.00016868,-0.00001208,0.42889849,0.00005071,0.00001218, 0.00004417,-0.00060478,0.00009391,0.00067949,-0.00002131,0.00001332,-0 .00004805,-0.00029271,-0.00004386,-0.00014208,-0.00137333,-0.00142628, -0.00290737,0.00030817,0.00004325,0.00002143,-0.01602108,-0.00134051,0 .00847038,0.00049658,0.00032497,0.00015713,0.00015570,0.00051867,0.000 98751,0.00427921,-0.05814446,-0.02515687,0.02300337,0.00334027,-0.0211 7184,-0.01810778,0.00132872,0.01630389,-0.00020671,0.00139946,-0.00095 064,0.00009509,-0.00238248,0.00352293,-0.00044639,0.00052081,-0.001157 06,0.00066815,0.00048092,0.00043257,-0.00008890,0.00031863,-0.00004961 ,0.00004688,0.00001487,-0.00005320,0.17501920,0.17422128,0.00010029,0. 00003628,0.00004352,-0.00100038,0.00003871,0.00108304,0.00008156,0.000 00637,0.00000436,-0.00047629,-0.00009442,-0.00020497,-0.00269618,-0.00 211974,-0.00392857,-0.00013907,-0.00016825,0.00013028,-0.01207708,0.00 010583,0.01344377,-0.00010520,0.00003917,0.00096357,-0.00020230,-0.000 07214,0.00076766,0.02542403,-0.03804656,-0.13653908,0.02016586,-0.0018 2562,-0.01864595,0.02986667,0.00398096,-0.03426162,-0.00043245,-0.0003 3942,0.00200938,-0.00247656,0.00569598,-0.00436427,0.00055466,-0.00142 342,0.00138181,0.00062167,0.00043263,0.00041920,0.00003881,0.00028369, 0.00011370,0.00000850,-0.00003865,-0.00005534,0.03264358,0.12324159,0. 28692274,0.00006411,-0.00001191,0.00002533,-0.00086696,0.00005762,0.00 101400,0.00000877,0.00003786,-0.00002397,-0.00039332,-0.00006574,-0.00 023195,-0.00063184,-0.00126325,-0.00379820,0.00002578,-0.00005435,0.00 002604,-0.00673766,-0.00129842,0.00972554,0.00012920,0.00032893,-0.000 19202,-0.00005102,-0.00019013,-0.00006286,-0.05734534,-0.02829590,-0.0 1208975,0.00546709,0.00018640,-0.00419171,0.00228176,0.00045033,-0.003 53478,-0.00049236,-0.00053351,0.00034997,0.00052839,0.00060638,-0.0007 1820,0.00050804,0.00021484,0.00064379,0.00019765,0.00023037,0.00022847 ,-0.00000610,0.00015563,-0.00003103,0.00004762,-0.00004781,-0.00001084 ,-0.29486345,-0.16696005,-0.08990013,0.35212965,0.00001439,0.00000031, 0.00000539,-0.00020967,0.00002328,0.00026963,-0.00000345,0.00000555,-0 .00001443,-0.00008605,-0.00002971,-0.00005786,0.00006826,-0.00000635,- 0.00115445,0.00005420,0.00003319,-0.00004593,-0.00005830,0.00112441,0. 00269026,-0.00013843,-0.00000233,-0.00040632,0.00042369,0.00022290,0.0 0017089,-0.01764422,-0.00876630,0.00740006,0.00196824,0.00200653,-0.00 018069,-0.00007000,0.00073637,0.00017959,-0.00046420,-0.00021007,-0.00 024415,0.00042894,0.00028271,-0.00036972,-0.00006732,-0.00012574,-0.00 011558,-0.00008162,0.00014148,0.00016575,-0.00000051,0.00008527,-0.000 01170,0.00002248,-0.00000985,-0.00001975,-0.18060913,-0.11929367,-0.08 973299,0.19645270,0.12378199,-0.00002430,0.00001296,-0.00001692,0.0002 5787,-0.00006890,-0.00022940,0.00001860,-0.00001961,0.00001768,0.00011 638,0.00002274,0.00005098,0.00066878,0.00030904,0.00086181,-0.00012598 ,-0.00004887,0.00006805,0.00336705,0.00082762,-0.00177222,0.00022127,- 0.00019616,0.00005686,0.00038640,0.00034439,-0.00008513,0.01090887,0.0 1527269,0.02007109,0.00056167,0.00231350,0.00178876,0.00184154,0.00145 931,-0.00102656,0.00032822,0.00025559,0.00006467,0.00063435,0.00012932 ,0.00027218,0.00159709,0.00013166,0.00073195,-0.00018270,0.00005922,0. 00008074,0.00004392,-0.00008314,0.00003122,-0.00001517,0.00003103,-0.0 0000451,-0.12337616,-0.10222436,-0.10928324,0.10277230,0.08147197,0.08 832198\\0.00000174,-0.00000174,-0.00000266,-0.00000105,-0.00000054,-0. 00000294,0.00000180,0.00000163,-0.00000086,-0.00000372,-0.00000042,0.0 0000050,-0.00000156,0.00001940,0.00002681,0.00000122,-0.00000186,-0.00 000453,0.00000595,0.00000088,-0.00000378,0.00000085,0.00000159,-0.0000 0063,-0.00000057,0.00000056,0.00000302,-0.00002263,-0.00001054,0.00001 384,0.00000198,-0.00000270,-0.00000109,-0.00000342,0.00000358,0.000001 74,0.00000158,-0.00000061,-0.00000324,-0.00000623,-0.00000280,0.000000 85,0.,0.00000112,-0.00000078,0.00000459,-0.00002259,-0.00000464,0.0000 0344,0.00000498,-0.00000470,-0.00000788,0.00000530,-0.00000306,-0.0000 0742,-0.00001327,-0.00002350,0.00003132,0.00001802,0.00000967\\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 2 days 15 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:23:37 2017.