Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204114/Gau-22749.inp" -scrdir="/scratch/8204114/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 22758. 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 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p125.chk ------------------------------------------ #opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.45129 2.71875 -0.45139 6 1.26012 1.99234 -0.58117 1 1.4354 1.85737 -1.65455 1 2.17215 2.3944 -0.13084 6 0.90313 0.66317 0.08262 1 0.78516 0.78885 1.16526 6 -0.39234 0.05433 -0.52998 1 -0.20722 -0.12571 -1.59471 6 -1.61591 0.88754 -0.32828 1 -2.04447 1.38783 -1.1932 6 -2.17453 1.17885 1.027 1 -1.83782 2.15834 1.41132 1 -1.87403 0.42439 1.76307 1 -3.27146 1.22317 1.00717 8 2.02436 -0.195 -0.14638 8 2.08121 -1.2039 0.89566 1 1.35829 -1.80166 0.61169 8 -0.52038 -1.2488 0.1077 8 -1.41125 -2.06302 -0.70203 1 -2.24169 -1.99744 -0.19447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0949 estimate D2E/DX2 ! ! R2 R(2,3) 1.0959 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.528 estimate D2E/DX2 ! ! R5 R(5,6) 1.0963 estimate D2E/DX2 ! ! R6 R(5,7) 1.557 estimate D2E/DX2 ! ! R7 R(5,15) 1.4304 estimate D2E/DX2 ! ! R8 R(7,8) 1.0956 estimate D2E/DX2 ! ! R9 R(7,9) 1.494 estimate D2E/DX2 ! ! R10 R(7,18) 1.4564 estimate D2E/DX2 ! ! R11 R(9,10) 1.0872 estimate D2E/DX2 ! ! R12 R(9,11) 1.4946 estimate D2E/DX2 ! ! R13 R(11,12) 1.1047 estimate D2E/DX2 ! ! R14 R(11,13) 1.096 estimate D2E/DX2 ! ! R15 R(11,14) 1.098 estimate D2E/DX2 ! ! R16 R(15,16) 1.4515 estimate D2E/DX2 ! ! R17 R(16,17) 0.9801 estimate D2E/DX2 ! ! R18 R(18,19) 1.4534 estimate D2E/DX2 ! ! R19 R(19,20) 0.9755 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4184 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.8641 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.6742 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.371 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8371 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6166 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7591 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.3227 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.6168 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.1114 estimate D2E/DX2 ! ! A11 A(6,5,15) 108.1341 estimate D2E/DX2 ! ! A12 A(7,5,15) 110.7689 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.8207 estimate D2E/DX2 ! ! A14 A(5,7,9) 114.2187 estimate D2E/DX2 ! ! A15 A(5,7,18) 104.5222 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.1763 estimate D2E/DX2 ! ! A17 A(8,7,18) 107.0569 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.5858 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.1679 estimate D2E/DX2 ! ! A20 A(7,9,11) 122.4966 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.9712 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.9843 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.86 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.4014 estimate D2E/DX2 ! ! A25 A(12,11,13) 107.0442 estimate D2E/DX2 ! ! A26 A(12,11,14) 105.9611 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.2891 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.4367 estimate D2E/DX2 ! ! A29 A(15,16,17) 100.7796 estimate D2E/DX2 ! ! A30 A(7,18,19) 108.1325 estimate D2E/DX2 ! ! A31 A(18,19,20) 101.2024 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.9577 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 59.9098 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -179.8015 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.7139 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.4186 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 59.87 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.1327 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -179.9998 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -59.7112 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 60.9971 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -63.1046 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 174.6717 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -175.7646 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 60.1338 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -62.0899 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -56.2032 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 179.6952 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 57.4714 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 154.2123 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 35.6048 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -85.1369 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 109.4264 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -63.5672 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -12.8586 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 174.1478 estimate D2E/DX2 ! ! D26 D(18,7,9,10) -132.3017 estimate D2E/DX2 ! ! D27 D(18,7,9,11) 54.7048 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -161.0769 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -46.862 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 74.9915 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 96.6597 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -23.5089 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -144.8681 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -76.2799 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 163.5515 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 42.1923 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 75.7443 estimate D2E/DX2 ! ! D38 D(7,18,19,20) -101.2608 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.451290 2.718749 -0.451393 2 6 0 1.260120 1.992339 -0.581169 3 1 0 1.435395 1.857366 -1.654546 4 1 0 2.172151 2.394399 -0.130843 5 6 0 0.903133 0.663173 0.082623 6 1 0 0.785156 0.788848 1.165255 7 6 0 -0.392342 0.054331 -0.529982 8 1 0 -0.207219 -0.125710 -1.594713 9 6 0 -1.615906 0.887544 -0.328275 10 1 0 -2.044474 1.387831 -1.193195 11 6 0 -2.174530 1.178855 1.026997 12 1 0 -1.837817 2.158341 1.411316 13 1 0 -1.874027 0.424393 1.763073 14 1 0 -3.271457 1.223173 1.007169 15 8 0 2.024361 -0.195000 -0.146384 16 8 0 2.081210 -1.203900 0.895657 17 1 0 1.358289 -1.801658 0.611692 18 8 0 -0.520379 -1.248799 0.107695 19 8 0 -1.411247 -2.063019 -0.702032 20 1 0 -2.241694 -1.997437 -0.194465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094860 0.000000 3 H 1.777082 1.095937 0.000000 4 H 1.780258 1.093730 1.775636 0.000000 5 C 2.171342 1.527986 2.174202 2.157109 0.000000 6 H 2.539593 2.173471 3.084772 2.486246 1.096269 7 C 2.795892 2.547376 2.802892 3.494546 1.556994 8 H 3.135564 2.768842 2.575723 3.762349 2.160711 9 C 2.764375 3.091287 3.465543 4.081540 2.562174 10 H 2.924115 3.414725 3.541581 4.463373 3.292602 11 C 3.384057 3.878759 4.547814 4.659590 3.260334 12 H 3.003956 3.687108 4.494887 4.302769 3.393193 13 H 3.946521 4.216255 4.968481 4.882561 3.254773 14 H 4.268840 4.863088 5.444390 5.683283 4.312260 15 O 3.325284 2.357447 2.614123 2.593660 1.430405 16 O 4.456272 3.615404 4.036330 3.742957 2.352626 17 H 4.731477 3.978312 4.304676 4.338274 2.561732 18 O 4.122882 3.761607 4.071708 4.536464 2.383831 19 O 5.137818 4.857647 4.937618 5.747658 3.661169 20 H 5.436965 5.322645 5.523796 6.226901 4.128627 6 7 8 9 10 6 H 0.000000 7 C 2.190855 0.000000 8 H 3.072238 1.095599 0.000000 9 C 2.829394 1.494001 2.148243 0.000000 10 H 3.732007 2.224323 2.414028 1.087219 0.000000 11 C 2.988472 2.620102 3.527827 1.494552 2.233795 12 H 2.969182 3.207007 4.112414 2.165721 2.723944 13 H 2.749812 2.755075 3.788877 2.157515 3.113966 14 H 4.082859 3.466746 4.240145 2.153348 2.524718 15 O 2.055233 2.459627 2.661279 3.802174 4.489609 16 O 2.392380 3.119944 3.549837 4.420499 5.301098 17 H 2.710283 2.795143 3.182427 4.118395 5.000925 18 O 2.640996 1.456425 2.063393 2.440125 3.311646 19 O 4.055132 2.356043 2.449434 2.981175 3.542680 20 H 4.332902 2.782522 3.098894 2.955103 3.535024 11 12 13 14 15 11 C 0.000000 12 H 1.104749 0.000000 13 H 1.096049 1.769638 0.000000 14 H 1.098001 1.758749 1.778272 0.000000 15 O 4.571103 4.783415 4.384872 5.602463 0.000000 16 O 4.879149 5.189349 4.364361 5.878279 1.451537 17 H 4.640770 5.151319 4.090091 5.544416 1.897283 18 O 3.078122 3.878617 2.715182 3.806328 2.765999 19 O 3.752584 4.740051 3.532439 4.144974 3.949891 20 H 3.403720 4.473493 3.135665 3.588407 4.631449 16 17 18 19 20 16 O 0.000000 17 H 0.980084 0.000000 18 O 2.718670 2.022142 0.000000 19 O 3.935473 3.076444 1.453361 0.000000 20 H 4.528307 3.694333 1.901232 0.975483 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.451291 2.718749 -0.451393 2 6 0 1.260120 1.992339 -0.581169 3 1 0 1.435395 1.857366 -1.654546 4 1 0 2.172152 2.394398 -0.130843 5 6 0 0.903133 0.663173 0.082623 6 1 0 0.785156 0.788848 1.165255 7 6 0 -0.392342 0.054331 -0.529982 8 1 0 -0.207219 -0.125710 -1.594713 9 6 0 -1.615906 0.887544 -0.328275 10 1 0 -2.044474 1.387832 -1.193195 11 6 0 -2.174530 1.178856 1.026997 12 1 0 -1.837816 2.158341 1.411316 13 1 0 -1.874027 0.424393 1.763073 14 1 0 -3.271457 1.223174 1.007169 15 8 0 2.024361 -0.195001 -0.146384 16 8 0 2.081210 -1.203901 0.895657 17 1 0 1.358288 -1.801658 0.611692 18 8 0 -0.520379 -1.248799 0.107695 19 8 0 -1.411248 -2.063019 -0.702032 20 1 0 -2.241695 -1.997436 -0.194465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7689600 1.3168992 0.9112550 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 502.3737617533 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 = 502.3621024174 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.72D-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) = -497.834635101 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, 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 -- -19.33023 -19.32370 -19.30894 -19.29589 -10.35810 Alpha occ. eigenvalues -- -10.35680 -10.31666 -10.29952 -10.29225 -1.23562 Alpha occ. eigenvalues -- -1.21274 -1.03336 -1.00766 -0.90104 -0.85246 Alpha occ. eigenvalues -- -0.79358 -0.72713 -0.66856 -0.64437 -0.62203 Alpha occ. eigenvalues -- -0.58504 -0.57525 -0.55637 -0.52777 -0.51960 Alpha occ. eigenvalues -- -0.51633 -0.50947 -0.48425 -0.47742 -0.47018 Alpha occ. eigenvalues -- -0.45162 -0.44067 -0.40178 -0.39036 -0.37424 Alpha occ. eigenvalues -- -0.35847 -0.29605 Alpha virt. eigenvalues -- 0.02299 0.03313 0.03457 0.04207 0.05150 Alpha virt. eigenvalues -- 0.05395 0.05683 0.05864 0.06491 0.07616 Alpha virt. eigenvalues -- 0.08168 0.08415 0.09680 0.09995 0.10677 Alpha virt. eigenvalues -- 0.11210 0.11607 0.11978 0.12138 0.12738 Alpha virt. eigenvalues -- 0.13131 0.13529 0.13789 0.14385 0.14725 Alpha virt. eigenvalues -- 0.15253 0.15877 0.16004 0.16521 0.17569 Alpha virt. eigenvalues -- 0.18040 0.18595 0.19228 0.19567 0.20203 Alpha virt. eigenvalues -- 0.20648 0.20940 0.21595 0.22199 0.23010 Alpha virt. eigenvalues -- 0.23122 0.23703 0.24546 0.24957 0.25656 Alpha virt. eigenvalues -- 0.25893 0.26312 0.26950 0.27294 0.27758 Alpha virt. eigenvalues -- 0.28304 0.28488 0.29327 0.29672 0.30036 Alpha virt. eigenvalues -- 0.30623 0.31332 0.31929 0.32263 0.32415 Alpha virt. eigenvalues -- 0.33122 0.33391 0.34028 0.34952 0.35339 Alpha virt. eigenvalues -- 0.35997 0.36183 0.36579 0.37283 0.37793 Alpha virt. eigenvalues -- 0.38486 0.38734 0.39170 0.39832 0.40359 Alpha virt. eigenvalues -- 0.40845 0.41216 0.41310 0.41893 0.42107 Alpha virt. eigenvalues -- 0.42990 0.43340 0.43471 0.44133 0.44840 Alpha virt. eigenvalues -- 0.45264 0.45548 0.46059 0.46228 0.47079 Alpha virt. eigenvalues -- 0.47814 0.48378 0.48891 0.49098 0.49883 Alpha virt. eigenvalues -- 0.49992 0.50249 0.51211 0.51913 0.52645 Alpha virt. eigenvalues -- 0.53337 0.53893 0.54139 0.54809 0.54978 Alpha virt. eigenvalues -- 0.55226 0.56030 0.56595 0.57017 0.57497 Alpha virt. eigenvalues -- 0.58087 0.58750 0.59562 0.60612 0.61209 Alpha virt. eigenvalues -- 0.61292 0.62157 0.62761 0.63743 0.64293 Alpha virt. eigenvalues -- 0.64730 0.66115 0.67550 0.67768 0.68668 Alpha virt. eigenvalues -- 0.69217 0.70129 0.70277 0.71363 0.71738 Alpha virt. eigenvalues -- 0.72973 0.74363 0.74841 0.75232 0.75619 Alpha virt. eigenvalues -- 0.76412 0.76823 0.77948 0.78496 0.79364 Alpha virt. eigenvalues -- 0.79924 0.80847 0.81792 0.81882 0.82486 Alpha virt. eigenvalues -- 0.82967 0.83228 0.84239 0.84539 0.85806 Alpha virt. eigenvalues -- 0.87212 0.87619 0.87915 0.88064 0.88853 Alpha virt. eigenvalues -- 0.89406 0.90100 0.90528 0.90984 0.91417 Alpha virt. eigenvalues -- 0.92133 0.92553 0.93512 0.93818 0.94940 Alpha virt. eigenvalues -- 0.95193 0.95952 0.96895 0.97855 0.98185 Alpha virt. eigenvalues -- 0.98802 0.99140 0.99562 1.00852 1.01447 Alpha virt. eigenvalues -- 1.02020 1.03193 1.03393 1.03781 1.04082 Alpha virt. eigenvalues -- 1.04611 1.04873 1.05806 1.06777 1.07156 Alpha virt. eigenvalues -- 1.07760 1.07970 1.08740 1.09393 1.10657 Alpha virt. eigenvalues -- 1.11563 1.12013 1.12707 1.13481 1.13890 Alpha virt. eigenvalues -- 1.14459 1.15481 1.15943 1.16281 1.16953 Alpha virt. eigenvalues -- 1.17486 1.18918 1.19777 1.20141 1.21200 Alpha virt. eigenvalues -- 1.22040 1.22607 1.23273 1.24218 1.24694 Alpha virt. eigenvalues -- 1.25350 1.26094 1.26396 1.27339 1.28539 Alpha virt. eigenvalues -- 1.29795 1.29867 1.30466 1.31914 1.32696 Alpha virt. eigenvalues -- 1.34192 1.34509 1.35095 1.35600 1.36914 Alpha virt. eigenvalues -- 1.37402 1.38033 1.38937 1.39898 1.40637 Alpha virt. eigenvalues -- 1.41288 1.42115 1.43002 1.43853 1.44411 Alpha virt. eigenvalues -- 1.45173 1.45448 1.46241 1.46622 1.47625 Alpha virt. eigenvalues -- 1.48286 1.49947 1.50905 1.51901 1.52297 Alpha virt. eigenvalues -- 1.53124 1.53883 1.55233 1.55441 1.56098 Alpha virt. eigenvalues -- 1.56664 1.57946 1.58645 1.58924 1.60326 Alpha virt. eigenvalues -- 1.60968 1.61464 1.61533 1.62219 1.62933 Alpha virt. eigenvalues -- 1.63023 1.64484 1.65021 1.65722 1.66291 Alpha virt. eigenvalues -- 1.66956 1.67573 1.67750 1.69693 1.70764 Alpha virt. eigenvalues -- 1.71033 1.72634 1.73487 1.74343 1.75046 Alpha virt. eigenvalues -- 1.75489 1.75758 1.76662 1.78748 1.79563 Alpha virt. eigenvalues -- 1.81204 1.81825 1.81967 1.82658 1.83997 Alpha virt. eigenvalues -- 1.85078 1.85795 1.86181 1.86901 1.89161 Alpha virt. eigenvalues -- 1.89693 1.90736 1.91218 1.93115 1.93731 Alpha virt. eigenvalues -- 1.93925 1.95484 1.96754 1.98117 1.98459 Alpha virt. eigenvalues -- 1.98949 2.00383 2.01539 2.03415 2.04562 Alpha virt. eigenvalues -- 2.04809 2.05669 2.06851 2.08120 2.08557 Alpha virt. eigenvalues -- 2.09858 2.10688 2.11767 2.13063 2.13492 Alpha virt. eigenvalues -- 2.14767 2.15882 2.16641 2.17006 2.18520 Alpha virt. eigenvalues -- 2.19150 2.20637 2.22533 2.24190 2.24918 Alpha virt. eigenvalues -- 2.26029 2.26128 2.27236 2.28408 2.29822 Alpha virt. eigenvalues -- 2.30401 2.32564 2.33570 2.36739 2.37479 Alpha virt. eigenvalues -- 2.38515 2.39718 2.40036 2.42061 2.44909 Alpha virt. eigenvalues -- 2.45929 2.47149 2.49433 2.50345 2.51254 Alpha virt. eigenvalues -- 2.52726 2.54000 2.55093 2.55835 2.58143 Alpha virt. eigenvalues -- 2.58261 2.60610 2.62473 2.63900 2.65063 Alpha virt. eigenvalues -- 2.67080 2.68703 2.70233 2.71809 2.73691 Alpha virt. eigenvalues -- 2.75556 2.76404 2.79218 2.80668 2.82120 Alpha virt. eigenvalues -- 2.83534 2.84274 2.85968 2.89321 2.90922 Alpha virt. eigenvalues -- 2.91902 2.94469 2.95240 2.99755 3.00047 Alpha virt. eigenvalues -- 3.01596 3.03284 3.05848 3.06623 3.07945 Alpha virt. eigenvalues -- 3.10824 3.11710 3.13632 3.16188 3.17443 Alpha virt. eigenvalues -- 3.20326 3.21559 3.22790 3.24534 3.26495 Alpha virt. eigenvalues -- 3.27299 3.28193 3.29925 3.31701 3.33269 Alpha virt. eigenvalues -- 3.34249 3.34559 3.35040 3.37887 3.39705 Alpha virt. eigenvalues -- 3.40165 3.41785 3.42327 3.43036 3.44411 Alpha virt. eigenvalues -- 3.46922 3.48057 3.49074 3.51430 3.52913 Alpha virt. eigenvalues -- 3.53209 3.54966 3.55374 3.56198 3.57722 Alpha virt. eigenvalues -- 3.58581 3.62105 3.63983 3.64330 3.65460 Alpha virt. eigenvalues -- 3.67122 3.67724 3.68128 3.70118 3.71084 Alpha virt. eigenvalues -- 3.71887 3.73713 3.74467 3.75072 3.77002 Alpha virt. eigenvalues -- 3.78456 3.79371 3.80518 3.81030 3.83405 Alpha virt. eigenvalues -- 3.84312 3.86548 3.87143 3.89207 3.91007 Alpha virt. eigenvalues -- 3.93283 3.93896 3.95631 3.96704 3.97833 Alpha virt. eigenvalues -- 3.99173 4.00451 4.01083 4.02637 4.03854 Alpha virt. eigenvalues -- 4.04948 4.05799 4.07063 4.08330 4.09311 Alpha virt. eigenvalues -- 4.09878 4.11165 4.12724 4.14359 4.15865 Alpha virt. eigenvalues -- 4.16342 4.18480 4.18743 4.20478 4.22536 Alpha virt. eigenvalues -- 4.24802 4.25366 4.26141 4.27188 4.27824 Alpha virt. eigenvalues -- 4.30407 4.32248 4.33247 4.33914 4.36951 Alpha virt. eigenvalues -- 4.38146 4.40067 4.41569 4.42584 4.44464 Alpha virt. eigenvalues -- 4.46000 4.47629 4.49306 4.49380 4.50158 Alpha virt. eigenvalues -- 4.51930 4.54916 4.55988 4.58450 4.58635 Alpha virt. eigenvalues -- 4.60403 4.61806 4.62966 4.64461 4.64674 Alpha virt. eigenvalues -- 4.66393 4.67994 4.70147 4.71899 4.72913 Alpha virt. eigenvalues -- 4.74922 4.76476 4.79175 4.82568 4.82954 Alpha virt. eigenvalues -- 4.84592 4.87559 4.90428 4.90985 4.92321 Alpha virt. eigenvalues -- 4.94239 4.95215 4.95436 4.96207 4.99102 Alpha virt. eigenvalues -- 4.99785 5.01359 5.02275 5.04079 5.05858 Alpha virt. eigenvalues -- 5.06621 5.09252 5.11025 5.13066 5.13621 Alpha virt. eigenvalues -- 5.14672 5.15292 5.17219 5.17960 5.20281 Alpha virt. eigenvalues -- 5.21583 5.22058 5.23883 5.25338 5.27495 Alpha virt. eigenvalues -- 5.28341 5.30113 5.32821 5.35043 5.37000 Alpha virt. eigenvalues -- 5.39243 5.40722 5.43414 5.48620 5.50357 Alpha virt. eigenvalues -- 5.51509 5.56057 5.59679 5.60335 5.65182 Alpha virt. eigenvalues -- 5.67516 5.70672 5.76378 5.78513 5.83807 Alpha virt. eigenvalues -- 5.86306 5.89136 5.89795 5.90853 5.95213 Alpha virt. eigenvalues -- 6.00809 6.01704 6.03939 6.09590 6.11733 Alpha virt. eigenvalues -- 6.14556 6.29762 6.32412 6.33265 6.37829 Alpha virt. eigenvalues -- 6.39712 6.40078 6.46149 6.47823 6.49797 Alpha virt. eigenvalues -- 6.50422 6.53395 6.54952 6.56127 6.59035 Alpha virt. eigenvalues -- 6.60215 6.63104 6.68474 6.69112 6.71908 Alpha virt. eigenvalues -- 6.73816 6.76200 6.78700 6.79842 6.86158 Alpha virt. eigenvalues -- 6.88389 6.89297 6.90832 6.93497 6.95515 Alpha virt. eigenvalues -- 6.97685 6.99851 7.01116 7.03944 7.04952 Alpha virt. eigenvalues -- 7.09886 7.10340 7.12066 7.16841 7.18375 Alpha virt. eigenvalues -- 7.27710 7.30013 7.32187 7.36817 7.40791 Alpha virt. eigenvalues -- 7.46968 7.55523 7.66775 7.68950 7.73821 Alpha virt. eigenvalues -- 7.77433 7.82592 8.14892 8.15447 8.30810 Alpha virt. eigenvalues -- 8.34835 14.69456 15.07902 15.42362 15.48638 Alpha virt. eigenvalues -- 15.94453 17.08095 17.38146 18.04863 19.07020 Beta occ. eigenvalues -- -19.32919 -19.32364 -19.30864 -19.29590 -10.35894 Beta occ. eigenvalues -- -10.35596 -10.30567 -10.30019 -10.29217 -1.23413 Beta occ. eigenvalues -- -1.21223 -1.03130 -1.00695 -0.88507 -0.84745 Beta occ. eigenvalues -- -0.79037 -0.71734 -0.65723 -0.64301 -0.61979 Beta occ. eigenvalues -- -0.57919 -0.57152 -0.55289 -0.52547 -0.51788 Beta occ. eigenvalues -- -0.50805 -0.50097 -0.48198 -0.47426 -0.46768 Beta occ. eigenvalues -- -0.44878 -0.43935 -0.40076 -0.38670 -0.37145 Beta occ. eigenvalues -- -0.35474 Beta virt. eigenvalues -- -0.00858 0.02525 0.03473 0.03717 0.04284 Beta virt. eigenvalues -- 0.05231 0.05554 0.05885 0.05999 0.06570 Beta virt. eigenvalues -- 0.07773 0.08267 0.08603 0.09728 0.10125 Beta virt. eigenvalues -- 0.10807 0.11486 0.11766 0.12188 0.12304 Beta virt. eigenvalues -- 0.12831 0.13193 0.13646 0.13910 0.14526 Beta virt. eigenvalues -- 0.14792 0.15491 0.16002 0.16067 0.16685 Beta virt. eigenvalues -- 0.17670 0.18101 0.18706 0.19355 0.19685 Beta virt. eigenvalues -- 0.20281 0.20738 0.21062 0.21753 0.22404 Beta virt. eigenvalues -- 0.23103 0.23256 0.23861 0.25005 0.25050 Beta virt. eigenvalues -- 0.25744 0.26007 0.26490 0.26996 0.27398 Beta virt. eigenvalues -- 0.27989 0.28567 0.28789 0.29446 0.29781 Beta virt. eigenvalues -- 0.30198 0.30931 0.31480 0.32167 0.32462 Beta virt. eigenvalues -- 0.32502 0.33345 0.33629 0.34244 0.35062 Beta virt. eigenvalues -- 0.35423 0.36079 0.36307 0.36667 0.37360 Beta virt. eigenvalues -- 0.37911 0.38605 0.38890 0.39346 0.40014 Beta virt. eigenvalues -- 0.40539 0.41048 0.41323 0.41528 0.42034 Beta virt. eigenvalues -- 0.42263 0.43030 0.43395 0.43670 0.44177 Beta virt. eigenvalues -- 0.45027 0.45404 0.45659 0.46321 0.46360 Beta virt. eigenvalues -- 0.47234 0.47918 0.48516 0.48975 0.49177 Beta virt. eigenvalues -- 0.49905 0.50119 0.50323 0.51301 0.51977 Beta virt. eigenvalues -- 0.52709 0.53375 0.54012 0.54136 0.54930 Beta virt. eigenvalues -- 0.55141 0.55541 0.56119 0.56696 0.57185 Beta virt. eigenvalues -- 0.57553 0.58159 0.58845 0.59671 0.60662 Beta virt. eigenvalues -- 0.61233 0.61440 0.62359 0.62789 0.63838 Beta virt. eigenvalues -- 0.64389 0.64781 0.66121 0.67640 0.67740 Beta virt. eigenvalues -- 0.68705 0.69085 0.70152 0.70337 0.71438 Beta virt. eigenvalues -- 0.71777 0.73203 0.74533 0.74939 0.75269 Beta virt. eigenvalues -- 0.75650 0.76440 0.76886 0.78014 0.78646 Beta virt. eigenvalues -- 0.79441 0.79974 0.80864 0.81875 0.81951 Beta virt. eigenvalues -- 0.82498 0.82965 0.83361 0.84305 0.84589 Beta virt. eigenvalues -- 0.85974 0.87277 0.87752 0.88023 0.88123 Beta virt. eigenvalues -- 0.88990 0.89467 0.90185 0.90603 0.91117 Beta virt. eigenvalues -- 0.91410 0.92219 0.92668 0.93680 0.93859 Beta virt. eigenvalues -- 0.95003 0.95300 0.95970 0.97062 0.97897 Beta virt. eigenvalues -- 0.98260 0.98829 0.99209 0.99677 1.00890 Beta virt. eigenvalues -- 1.01536 1.02046 1.03184 1.03472 1.03811 Beta virt. eigenvalues -- 1.04110 1.04705 1.04929 1.05813 1.06894 Beta virt. eigenvalues -- 1.07203 1.07673 1.08019 1.08789 1.09448 Beta virt. eigenvalues -- 1.10684 1.11569 1.12041 1.12782 1.13476 Beta virt. eigenvalues -- 1.13961 1.14549 1.15626 1.16069 1.16367 Beta virt. eigenvalues -- 1.17057 1.17451 1.18986 1.19927 1.20137 Beta virt. eigenvalues -- 1.21272 1.22040 1.22585 1.23328 1.24306 Beta virt. eigenvalues -- 1.24694 1.25448 1.26106 1.26444 1.27344 Beta virt. eigenvalues -- 1.28723 1.29850 1.29989 1.30457 1.31976 Beta virt. eigenvalues -- 1.32677 1.34259 1.34597 1.35135 1.35665 Beta virt. eigenvalues -- 1.36967 1.37691 1.38111 1.38945 1.40000 Beta virt. eigenvalues -- 1.40648 1.41411 1.42097 1.43229 1.44068 Beta virt. eigenvalues -- 1.44571 1.45203 1.45628 1.46300 1.46684 Beta virt. eigenvalues -- 1.47678 1.48353 1.49976 1.51028 1.52008 Beta virt. eigenvalues -- 1.52323 1.53203 1.54037 1.55355 1.55440 Beta virt. eigenvalues -- 1.56185 1.56745 1.58035 1.58707 1.59028 Beta virt. eigenvalues -- 1.60550 1.61272 1.61552 1.61718 1.62465 Beta virt. eigenvalues -- 1.63015 1.63156 1.64790 1.65247 1.65807 Beta virt. eigenvalues -- 1.66408 1.67076 1.67641 1.67802 1.69901 Beta virt. eigenvalues -- 1.70950 1.71151 1.72816 1.73547 1.74476 Beta virt. eigenvalues -- 1.75224 1.75554 1.75843 1.76948 1.78870 Beta virt. eigenvalues -- 1.79710 1.81356 1.81946 1.82065 1.82850 Beta virt. eigenvalues -- 1.84306 1.85299 1.86153 1.86402 1.87002 Beta virt. eigenvalues -- 1.89698 1.89876 1.90874 1.91332 1.93238 Beta virt. eigenvalues -- 1.93841 1.94090 1.95612 1.96949 1.98409 Beta virt. eigenvalues -- 1.98756 1.99163 2.00471 2.01747 2.03599 Beta virt. eigenvalues -- 2.04780 2.05051 2.05768 2.06978 2.08355 Beta virt. eigenvalues -- 2.08630 2.09945 2.10829 2.12043 2.13162 Beta virt. eigenvalues -- 2.13630 2.14954 2.15951 2.16975 2.17131 Beta virt. eigenvalues -- 2.18644 2.19278 2.20716 2.22797 2.24275 Beta virt. eigenvalues -- 2.25025 2.26065 2.26280 2.27276 2.28560 Beta virt. eigenvalues -- 2.30000 2.30476 2.32795 2.33713 2.36836 Beta virt. eigenvalues -- 2.37578 2.38687 2.39884 2.40084 2.42306 Beta virt. eigenvalues -- 2.44990 2.46071 2.47255 2.49501 2.50451 Beta virt. eigenvalues -- 2.51399 2.52868 2.54212 2.55254 2.55993 Beta virt. eigenvalues -- 2.58274 2.58477 2.60671 2.62611 2.64010 Beta virt. eigenvalues -- 2.65502 2.67160 2.68977 2.70277 2.71867 Beta virt. eigenvalues -- 2.73788 2.75674 2.76481 2.79307 2.80823 Beta virt. eigenvalues -- 2.82303 2.83871 2.84480 2.86185 2.89522 Beta virt. eigenvalues -- 2.91304 2.92150 2.94689 2.95343 2.99992 Beta virt. eigenvalues -- 3.00160 3.01706 3.03526 3.06209 3.06796 Beta virt. eigenvalues -- 3.08102 3.11246 3.12324 3.14500 3.16403 Beta virt. eigenvalues -- 3.18075 3.21337 3.21925 3.23151 3.24757 Beta virt. eigenvalues -- 3.26997 3.27559 3.28504 3.30286 3.32489 Beta virt. eigenvalues -- 3.33479 3.34669 3.34905 3.35697 3.38493 Beta virt. eigenvalues -- 3.40127 3.41130 3.42876 3.43045 3.43408 Beta virt. eigenvalues -- 3.44690 3.47561 3.48347 3.49411 3.51708 Beta virt. eigenvalues -- 3.53179 3.53500 3.55319 3.55852 3.56621 Beta virt. eigenvalues -- 3.58047 3.58881 3.63153 3.64595 3.65039 Beta virt. eigenvalues -- 3.66186 3.67412 3.68459 3.68569 3.70437 Beta virt. eigenvalues -- 3.71402 3.72406 3.74143 3.74826 3.75557 Beta virt. eigenvalues -- 3.77545 3.78772 3.79768 3.81228 3.81815 Beta virt. eigenvalues -- 3.84173 3.84836 3.87090 3.87717 3.89713 Beta virt. eigenvalues -- 3.91242 3.93776 3.94432 3.96247 3.96931 Beta virt. eigenvalues -- 3.98115 3.99615 4.00710 4.01545 4.02792 Beta virt. eigenvalues -- 4.04037 4.05348 4.06090 4.07428 4.08722 Beta virt. eigenvalues -- 4.09552 4.10111 4.11521 4.12872 4.14733 Beta virt. eigenvalues -- 4.16107 4.16705 4.18841 4.19261 4.20687 Beta virt. eigenvalues -- 4.22766 4.25231 4.25635 4.26354 4.27278 Beta virt. eigenvalues -- 4.28444 4.30665 4.32857 4.33390 4.34163 Beta virt. eigenvalues -- 4.37179 4.38380 4.40276 4.41732 4.42876 Beta virt. eigenvalues -- 4.44844 4.46239 4.48143 4.49474 4.49916 Beta virt. eigenvalues -- 4.50437 4.52150 4.55313 4.56166 4.58688 Beta virt. eigenvalues -- 4.58988 4.60792 4.62085 4.63302 4.64644 Beta virt. eigenvalues -- 4.65186 4.66724 4.68266 4.70399 4.72034 Beta virt. eigenvalues -- 4.73224 4.75200 4.76823 4.79535 4.82965 Beta virt. eigenvalues -- 4.83124 4.84869 4.87826 4.90544 4.91148 Beta virt. eigenvalues -- 4.92535 4.94396 4.95515 4.95693 4.96339 Beta virt. eigenvalues -- 4.99213 4.99911 5.01605 5.02468 5.04410 Beta virt. eigenvalues -- 5.06186 5.06856 5.09594 5.11171 5.13184 Beta virt. eigenvalues -- 5.14092 5.14789 5.15852 5.17735 5.18093 Beta virt. eigenvalues -- 5.20551 5.21731 5.22157 5.23976 5.25504 Beta virt. eigenvalues -- 5.27710 5.28450 5.30224 5.33022 5.35396 Beta virt. eigenvalues -- 5.37254 5.39440 5.40862 5.43574 5.48968 Beta virt. eigenvalues -- 5.50414 5.51801 5.56183 5.59801 5.60479 Beta virt. eigenvalues -- 5.65264 5.67693 5.70925 5.76679 5.78845 Beta virt. eigenvalues -- 5.83961 5.86484 5.89319 5.89923 5.91059 Beta virt. eigenvalues -- 5.95439 6.01060 6.01828 6.04097 6.09953 Beta virt. eigenvalues -- 6.11791 6.14598 6.29790 6.32543 6.33514 Beta virt. eigenvalues -- 6.37883 6.39749 6.40297 6.46196 6.47849 Beta virt. eigenvalues -- 6.49869 6.50536 6.53555 6.55005 6.56168 Beta virt. eigenvalues -- 6.59109 6.60244 6.63160 6.68550 6.69177 Beta virt. eigenvalues -- 6.72033 6.73905 6.76276 6.78782 6.79888 Beta virt. eigenvalues -- 6.86214 6.88452 6.89337 6.90861 6.93541 Beta virt. eigenvalues -- 6.95553 6.97743 6.99951 7.01197 7.03972 Beta virt. eigenvalues -- 7.05026 7.09938 7.10396 7.12165 7.16860 Beta virt. eigenvalues -- 7.18455 7.27802 7.30108 7.32271 7.37048 Beta virt. eigenvalues -- 7.40842 7.47122 7.55655 7.66808 7.69020 Beta virt. eigenvalues -- 7.73914 7.77513 7.82734 8.14939 8.15521 Beta virt. eigenvalues -- 8.30881 8.34856 14.69568 15.07942 15.42403 Beta virt. eigenvalues -- 15.48780 15.95885 17.08168 17.38258 18.04950 Beta virt. eigenvalues -- 19.07403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.367085 0.328817 -0.018861 -0.014048 0.000264 0.002961 2 C 0.328817 6.060561 0.411946 0.449454 -0.161760 -0.133979 3 H -0.018861 0.411946 0.417761 -0.004333 -0.023409 -0.005552 4 H -0.014048 0.449454 -0.004333 0.414383 -0.021135 -0.048102 5 C 0.000264 -0.161760 -0.023409 -0.021135 5.692674 0.352145 6 H 0.002961 -0.133979 -0.005552 -0.048102 0.352145 0.703827 7 C -0.015047 0.040061 -0.027194 -0.007908 -0.103231 -0.032787 8 H 0.012491 -0.037756 -0.028478 -0.007725 -0.128158 0.018438 9 C -0.002515 0.006506 0.006443 0.006700 0.049869 -0.067127 10 H -0.004646 0.021608 0.004804 0.000872 -0.005270 0.002931 11 C 0.006180 0.009907 0.003792 -0.004305 -0.004571 -0.006872 12 H 0.001741 0.003051 0.000284 -0.000640 -0.001952 -0.004015 13 H 0.000815 0.003207 0.000647 -0.000580 -0.010173 -0.002673 14 H 0.000188 -0.001840 -0.000188 0.000000 0.011275 0.000039 15 O -0.006948 0.054277 0.013766 0.027472 -0.182499 -0.103914 16 O 0.001772 -0.021374 -0.004529 -0.004087 -0.081357 0.008369 17 H 0.000662 0.004657 -0.000917 -0.000823 -0.004318 0.004330 18 O 0.001475 0.015581 0.006845 0.001213 0.037649 -0.008091 19 O -0.000084 0.000680 0.000039 0.000241 -0.017578 -0.003310 20 H 0.000269 0.000933 0.000033 0.000069 0.000446 -0.001814 7 8 9 10 11 12 1 H -0.015047 0.012491 -0.002515 -0.004646 0.006180 0.001741 2 C 0.040061 -0.037756 0.006506 0.021608 0.009907 0.003051 3 H -0.027194 -0.028478 0.006443 0.004804 0.003792 0.000284 4 H -0.007908 -0.007725 0.006700 0.000872 -0.004305 -0.000640 5 C -0.103231 -0.128158 0.049869 -0.005270 -0.004571 -0.001952 6 H -0.032787 0.018438 -0.067127 0.002931 -0.006872 -0.004015 7 C 5.759707 0.394359 -0.282582 -0.068581 -0.112141 -0.022885 8 H 0.394359 0.799698 -0.188490 -0.071698 0.011149 0.003024 9 C -0.282582 -0.188490 7.232004 0.243133 -0.242761 0.012227 10 H -0.068581 -0.071698 0.243133 0.636615 -0.052641 -0.014280 11 C -0.112141 0.011149 -0.242761 -0.052641 5.877647 0.381721 12 H -0.022885 0.003024 0.012227 -0.014280 0.381721 0.375448 13 H -0.041701 -0.000017 0.033699 0.005459 0.346924 0.007511 14 H -0.001098 0.003552 -0.120057 -0.030848 0.470472 -0.011741 15 O 0.064887 0.043692 -0.003105 -0.001005 -0.002139 0.000280 16 O 0.033004 -0.004726 -0.003395 0.000485 0.003328 0.000184 17 H 0.013963 -0.011368 -0.001420 0.000476 -0.000917 -0.000051 18 O -0.090632 -0.158065 0.006906 0.010523 0.059309 0.002267 19 O -0.095249 0.018464 0.003515 -0.005507 -0.009484 -0.001267 20 H -0.009448 -0.005351 0.000411 0.002048 0.009267 -0.000699 13 14 15 16 17 18 1 H 0.000815 0.000188 -0.006948 0.001772 0.000662 0.001475 2 C 0.003207 -0.001840 0.054277 -0.021374 0.004657 0.015581 3 H 0.000647 -0.000188 0.013766 -0.004529 -0.000917 0.006845 4 H -0.000580 0.000000 0.027472 -0.004087 -0.000823 0.001213 5 C -0.010173 0.011275 -0.182499 -0.081357 -0.004318 0.037649 6 H -0.002673 0.000039 -0.103914 0.008369 0.004330 -0.008091 7 C -0.041701 -0.001098 0.064887 0.033004 0.013963 -0.090632 8 H -0.000017 0.003552 0.043692 -0.004726 -0.011368 -0.158065 9 C 0.033699 -0.120057 -0.003105 -0.003395 -0.001420 0.006906 10 H 0.005459 -0.030848 -0.001005 0.000485 0.000476 0.010523 11 C 0.346924 0.470472 -0.002139 0.003328 -0.000917 0.059309 12 H 0.007511 -0.011741 0.000280 0.000184 -0.000051 0.002267 13 H 0.359016 -0.036407 0.000202 0.000879 -0.000851 0.003271 14 H -0.036407 0.501181 -0.000111 -0.000247 -0.000122 0.013428 15 O 0.000202 -0.000111 8.737950 -0.146199 0.028306 0.004442 16 O 0.000879 -0.000247 -0.146199 8.482070 0.173382 -0.011629 17 H -0.000851 -0.000122 0.028306 0.173382 0.507467 0.017134 18 O 0.003271 0.013428 0.004442 -0.011629 0.017134 8.668829 19 O 0.001752 0.000416 -0.004818 0.004681 -0.005146 -0.165512 20 H 0.000747 0.001841 0.000689 0.000248 -0.000067 0.049242 19 20 1 H -0.000084 0.000269 2 C 0.000680 0.000933 3 H 0.000039 0.000033 4 H 0.000241 0.000069 5 C -0.017578 0.000446 6 H -0.003310 -0.001814 7 C -0.095249 -0.009448 8 H 0.018464 -0.005351 9 C 0.003515 0.000411 10 H -0.005507 0.002048 11 C -0.009484 0.009267 12 H -0.001267 -0.000699 13 H 0.001752 0.000747 14 H 0.000416 0.001841 15 O -0.004818 0.000689 16 O 0.004681 0.000248 17 H -0.005146 -0.000067 18 O -0.165512 0.049242 19 O 8.463066 0.190860 20 H 0.190860 0.540926 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003347 -0.001066 0.000826 -0.000449 -0.000019 -0.001464 2 C -0.001066 0.016271 0.001319 -0.002170 0.004420 0.001309 3 H 0.000826 0.001319 -0.002642 -0.000095 0.001285 -0.000470 4 H -0.000449 -0.002170 -0.000095 0.003259 -0.002892 0.000547 5 C -0.000019 0.004420 0.001285 -0.002892 0.055899 0.008230 6 H -0.001464 0.001309 -0.000470 0.000547 0.008230 -0.006053 7 C 0.001820 -0.002015 -0.003138 0.002827 0.009411 0.009475 8 H -0.000463 -0.002673 -0.000126 0.000077 -0.017686 -0.000870 9 C 0.003070 -0.004766 0.000854 0.000703 -0.012434 -0.008817 10 H -0.000807 -0.000167 0.000407 -0.000323 0.002363 0.000568 11 C -0.000437 0.000612 0.000008 -0.000282 -0.005393 -0.000228 12 H 0.000420 0.000699 -0.000016 -0.000002 0.000731 -0.000786 13 H 0.000004 -0.000108 0.000137 -0.000215 -0.001366 -0.000999 14 H -0.000169 -0.000414 -0.000062 0.000043 -0.001544 0.000368 15 O 0.000227 -0.001013 -0.000241 0.000537 -0.007129 -0.001142 16 O 0.000026 0.000048 -0.000033 0.000070 -0.001421 -0.000174 17 H -0.000002 0.000004 0.000004 0.000015 0.000324 -0.000104 18 O 0.000091 0.000226 0.000412 -0.000341 -0.007981 -0.000571 19 O -0.000023 -0.000065 0.000025 0.000022 0.001500 0.000039 20 H 0.000012 0.000041 0.000002 0.000012 -0.000084 -0.000044 7 8 9 10 11 12 1 H 0.001820 -0.000463 0.003070 -0.000807 -0.000437 0.000420 2 C -0.002015 -0.002673 -0.004766 -0.000167 0.000612 0.000699 3 H -0.003138 -0.000126 0.000854 0.000407 0.000008 -0.000016 4 H 0.002827 0.000077 0.000703 -0.000323 -0.000282 -0.000002 5 C 0.009411 -0.017686 -0.012434 0.002363 -0.005393 0.000731 6 H 0.009475 -0.000870 -0.008817 0.000568 -0.000228 -0.000786 7 C -0.030770 0.026331 -0.097920 0.002198 0.028837 -0.007270 8 H 0.026331 0.025027 -0.043949 -0.003926 0.006507 -0.000267 9 C -0.097920 -0.043949 1.465413 -0.039131 -0.114691 0.002028 10 H 0.002198 -0.003926 -0.039131 -0.080153 -0.004695 0.003487 11 C 0.028837 0.006507 -0.114691 -0.004695 -0.005521 0.011725 12 H -0.007270 -0.000267 0.002028 0.003487 0.011725 0.045476 13 H -0.001799 -0.000497 -0.014810 -0.000997 0.011808 0.003720 14 H 0.012523 0.001613 -0.035065 -0.006499 0.023705 -0.013963 15 O 0.001583 0.003043 0.000211 -0.000494 0.000076 0.000025 16 O 0.001181 0.000406 -0.000178 -0.000091 -0.000028 -0.000014 17 H 0.000817 -0.000260 0.000039 0.000005 0.000019 0.000011 18 O -0.005748 0.006798 -0.028226 -0.001530 0.006005 0.000272 19 O 0.005601 -0.003771 -0.002252 -0.000813 -0.001357 0.000120 20 H -0.001759 -0.000485 0.007663 -0.000091 -0.001024 0.000030 13 14 15 16 17 18 1 H 0.000004 -0.000169 0.000227 0.000026 -0.000002 0.000091 2 C -0.000108 -0.000414 -0.001013 0.000048 0.000004 0.000226 3 H 0.000137 -0.000062 -0.000241 -0.000033 0.000004 0.000412 4 H -0.000215 0.000043 0.000537 0.000070 0.000015 -0.000341 5 C -0.001366 -0.001544 -0.007129 -0.001421 0.000324 -0.007981 6 H -0.000999 0.000368 -0.001142 -0.000174 -0.000104 -0.000571 7 C -0.001799 0.012523 0.001583 0.001181 0.000817 -0.005748 8 H -0.000497 0.001613 0.003043 0.000406 -0.000260 0.006798 9 C -0.014810 -0.035065 0.000211 -0.000178 0.000039 -0.028226 10 H -0.000997 -0.006499 -0.000494 -0.000091 0.000005 -0.001530 11 C 0.011808 0.023705 0.000076 -0.000028 0.000019 0.006005 12 H 0.003720 -0.013963 0.000025 -0.000014 0.000011 0.000272 13 H -0.000585 0.001978 0.000017 -0.000001 -0.000057 0.002077 14 H 0.001978 0.043294 0.000061 0.000013 -0.000003 0.000648 15 O 0.000017 0.000061 0.014414 0.000523 -0.000283 0.000246 16 O -0.000001 0.000013 0.000523 -0.000421 -0.000055 -0.000477 17 H -0.000057 -0.000003 -0.000283 -0.000055 0.000255 -0.000617 18 O 0.002077 0.000648 0.000246 -0.000477 -0.000617 0.058110 19 O -0.000835 -0.000071 -0.000335 -0.000067 0.000200 0.000160 20 H 0.000083 -0.000320 0.000029 0.000006 0.000014 -0.000001 19 20 1 H -0.000023 0.000012 2 C -0.000065 0.000041 3 H 0.000025 0.000002 4 H 0.000022 0.000012 5 C 0.001500 -0.000084 6 H 0.000039 -0.000044 7 C 0.005601 -0.001759 8 H -0.003771 -0.000485 9 C -0.002252 0.007663 10 H -0.000813 -0.000091 11 C -0.001357 -0.001024 12 H 0.000120 0.000030 13 H -0.000835 0.000083 14 H -0.000071 -0.000320 15 O -0.000335 0.000029 16 O -0.000067 0.000006 17 H 0.000200 0.000014 18 O 0.000160 -0.000001 19 O 0.004977 0.000287 20 H 0.000287 -0.000662 Mulliken charges and spin densities: 1 2 1 H 0.337429 -0.001750 2 C -1.054537 0.010492 3 H 0.247102 -0.001543 4 H 0.213285 0.001341 5 C 0.601089 0.026214 6 H 0.325196 -0.001185 7 C 0.604501 -0.047814 8 H 0.336965 -0.005171 9 C -0.689963 1.077742 10 H 0.325523 -0.130688 11 C -0.743866 -0.044353 12 H 0.269791 0.046426 13 H 0.328274 -0.002444 14 H 0.200268 0.026137 15 O -0.525225 0.010353 16 O -0.430857 -0.000688 17 H 0.275620 0.000326 18 O -0.464188 0.029552 19 O -0.375757 0.003343 20 H 0.219350 0.003711 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.256720 0.008540 5 C 0.926285 0.025030 7 C 0.941466 -0.052985 9 C -0.364440 0.947053 11 C 0.054466 0.025767 15 O -0.525225 0.010353 16 O -0.155237 -0.000362 18 O -0.464188 0.029552 19 O -0.156407 0.007054 Electronic spatial extent (au): = 1365.6918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8039 Y= 2.2795 Z= 0.0473 Tot= 4.4349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7285 YY= -53.1349 ZZ= -55.3588 XY= 3.4101 XZ= -2.6427 YZ= -1.3279 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6544 YY= 1.9392 ZZ= -0.2848 XY= 3.4101 XZ= -2.6427 YZ= -1.3279 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.7820 YYY= -16.2764 ZZZ= -1.9803 XYY= 0.4539 XXY= -4.6189 XXZ= -0.7770 XZZ= 0.9928 YZZ= -1.8171 YYZ= 5.5456 XYZ= 3.6344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -861.3315 YYYY= -631.9628 ZZZZ= -217.0959 XXXY= 51.9830 XXXZ= -3.4011 YYYX= 7.1754 YYYZ= -9.3299 ZZZX= 3.8808 ZZZY= -2.5258 XXYY= -224.7308 XXZZ= -188.1521 YYZZ= -144.5846 XXYZ= 3.0183 YYXZ= -1.2199 ZZXY= 1.0935 N-N= 5.023621024174D+02 E-N=-2.171733685009D+03 KE= 4.946533714436D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00078 3.49081 1.24561 1.16441 2 C(13) 0.00257 2.88799 1.03051 0.96333 3 H(1) 0.00012 0.52653 0.18788 0.17563 4 H(1) 0.00007 0.30847 0.11007 0.10290 5 C(13) 0.03970 44.62664 15.92389 14.88584 6 H(1) -0.00020 -0.91113 -0.32512 -0.30392 7 C(13) -0.02663 -29.94248 -10.68422 -9.98773 8 H(1) 0.00200 8.94690 3.19248 2.98436 9 C(13) 0.03386 38.06875 13.58387 12.69837 10 H(1) -0.01368 -61.14338 -21.81748 -20.39524 11 C(13) -0.02582 -29.02934 -10.35839 -9.68315 12 H(1) 0.02902 129.70302 46.28126 43.26427 13 H(1) 0.00361 16.13200 5.75630 5.38106 14 H(1) 0.01140 50.96943 18.18716 17.00157 15 O(17) 0.00150 -0.90677 -0.32356 -0.30247 16 O(17) 0.00095 -0.57868 -0.20649 -0.19303 17 H(1) 0.00015 0.66359 0.23678 0.22135 18 O(17) 0.04136 -25.07193 -8.94629 -8.36310 19 O(17) 0.00019 -0.11799 -0.04210 -0.03936 20 H(1) -0.00007 -0.29660 -0.10584 -0.09894 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.006886 0.001901 -0.008787 2 Atom 0.012744 -0.003814 -0.008930 3 Atom 0.004000 -0.002796 -0.001204 4 Atom 0.003544 -0.000914 -0.002630 5 Atom 0.030401 -0.017395 -0.013006 6 Atom 0.004125 -0.006441 0.002315 7 Atom 0.007599 -0.003470 -0.004129 8 Atom 0.003870 -0.000902 -0.002968 9 Atom 0.038095 0.486654 -0.524749 10 Atom -0.023064 0.005823 0.017241 11 Atom -0.005753 0.000259 0.005494 12 Atom -0.008867 0.001666 0.007201 13 Atom -0.007072 -0.008102 0.015175 14 Atom 0.006186 -0.007465 0.001279 15 Atom 0.057975 -0.029288 -0.028687 16 Atom 0.001229 0.000523 -0.001751 17 Atom 0.001729 0.000635 -0.002364 18 Atom -0.032678 0.081503 -0.048825 19 Atom 0.007654 0.005551 -0.013205 20 Atom -0.004797 0.011248 -0.006451 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.008930 -0.001259 -0.000557 2 Atom -0.000869 -0.002171 0.000541 3 Atom 0.002108 -0.003769 -0.001214 4 Atom 0.002485 0.000432 0.000251 5 Atom 0.022305 0.031477 0.013061 6 Atom -0.000797 0.006894 0.000545 7 Atom -0.017762 0.006211 -0.008055 8 Atom -0.008274 -0.011273 0.008530 9 Atom 0.783074 0.125303 0.162403 10 Atom 0.008355 0.050085 -0.047342 11 Atom 0.010236 -0.003506 0.010855 12 Atom -0.000443 -0.003296 0.010931 13 Atom 0.000894 -0.001825 -0.004080 14 Atom -0.004993 -0.012191 0.002757 15 Atom 0.011968 0.018110 -0.002130 16 Atom -0.002536 0.000606 0.000011 17 Atom -0.002829 0.001075 -0.001269 18 Atom -0.079035 0.044651 -0.077689 19 Atom -0.007053 0.003227 -0.002397 20 Atom 0.002817 -0.000892 -0.001130 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0089 -4.744 -1.693 -1.583 0.0946 -0.0269 0.9951 1 H(1) Bbb -0.0049 -2.589 -0.924 -0.864 -0.5982 0.7975 0.0784 Bcc 0.0137 7.333 2.617 2.446 0.7957 0.6028 -0.0594 Baa -0.0092 -1.232 -0.440 -0.411 0.0949 -0.0845 0.9919 2 C(13) Bbb -0.0038 -0.513 -0.183 -0.171 0.0625 0.9949 0.0788 Bcc 0.0130 1.746 0.623 0.582 0.9935 -0.0545 -0.0997 Baa -0.0035 -1.844 -0.658 -0.615 -0.0599 0.9170 0.3943 3 H(1) Bbb -0.0032 -1.681 -0.600 -0.561 0.5132 -0.3105 0.8001 Bcc 0.0066 3.525 1.258 1.176 0.8561 0.2503 -0.4521 Baa -0.0027 -1.424 -0.508 -0.475 -0.0285 -0.1017 0.9944 4 H(1) Bbb -0.0020 -1.077 -0.384 -0.359 -0.4117 0.9077 0.0811 Bcc 0.0047 2.501 0.892 0.834 0.9109 0.4071 0.0677 Baa -0.0299 -4.013 -1.432 -1.339 -0.3539 -0.2955 0.8874 5 C(13) Bbb -0.0261 -3.503 -1.250 -1.169 -0.4253 0.8958 0.1287 Bcc 0.0560 7.517 2.682 2.507 0.8330 0.3319 0.4427 Baa -0.0067 -3.594 -1.282 -1.199 0.2063 0.9547 -0.2146 6 H(1) Bbb -0.0034 -1.837 -0.655 -0.613 -0.6257 0.2974 0.7212 Bcc 0.0102 5.430 1.938 1.811 0.7523 -0.0145 0.6587 Baa -0.0173 -2.319 -0.827 -0.773 0.5190 0.8160 0.2547 7 C(13) Bbb -0.0068 -0.912 -0.326 -0.304 -0.4159 -0.0192 0.9092 Bcc 0.0241 3.231 1.153 1.078 0.7468 -0.5778 0.3294 Baa -0.0120 -6.408 -2.286 -2.137 0.4265 -0.3293 0.8424 8 H(1) Bbb -0.0071 -3.802 -1.357 -1.268 0.6046 0.7965 0.0052 Bcc 0.0191 10.210 3.643 3.406 0.6727 -0.5071 -0.5388 Baa -0.5538 -74.316 -26.518 -24.789 0.6942 -0.4327 -0.5751 9 C(13) Bbb -0.5490 -73.667 -26.286 -24.573 0.4015 -0.4304 0.8084 Bcc 1.1028 147.983 52.804 49.362 0.5974 0.7922 0.1250 Baa -0.0730 -38.968 -13.905 -12.998 0.6736 -0.4316 -0.6000 10 H(1) Bbb 0.0012 0.615 0.219 0.205 0.6425 0.7432 0.1867 Bcc 0.0719 38.353 13.685 12.793 0.3654 -0.5113 0.7779 Baa -0.0175 -2.347 -0.838 -0.783 0.6675 -0.6288 0.3988 11 C(13) Bbb 0.0027 0.356 0.127 0.119 0.7125 0.3839 -0.5873 Bcc 0.0148 1.991 0.711 0.664 0.2162 0.6762 0.7043 Baa -0.0101 -5.367 -1.915 -1.790 0.8827 -0.3022 0.3600 12 H(1) Bbb -0.0060 -3.192 -1.139 -1.065 0.4557 0.7379 -0.4979 Bcc 0.0160 8.560 3.054 2.855 -0.1151 0.6035 0.7890 Baa -0.0090 -4.794 -1.711 -1.599 -0.3107 0.9408 0.1354 13 H(1) Bbb -0.0070 -3.761 -1.342 -1.254 0.9468 0.2937 0.1317 Bcc 0.0160 8.555 3.053 2.854 -0.0841 -0.1691 0.9820 Baa -0.0097 -5.187 -1.851 -1.730 0.5618 0.6952 0.4484 14 H(1) Bbb -0.0077 -4.115 -1.468 -1.373 -0.3262 0.6843 -0.6522 Bcc 0.0174 9.302 3.319 3.103 0.7602 -0.2201 -0.6112 Baa -0.0360 2.604 0.929 0.869 -0.2234 0.6347 0.7398 15 O(17) Bbb -0.0270 1.955 0.697 0.652 0.0301 0.7631 -0.6456 Bcc 0.0630 -4.559 -1.627 -1.521 0.9743 0.1220 0.1896 Baa -0.0021 0.155 0.055 0.052 -0.4788 -0.4581 0.7489 16 O(17) Bbb -0.0013 0.096 0.034 0.032 0.4465 0.6074 0.6570 Bcc 0.0035 -0.251 -0.090 -0.084 0.7559 -0.6490 0.0863 Baa -0.0028 -1.510 -0.539 -0.504 -0.0162 0.3322 0.9431 17 H(1) Bbb -0.0016 -0.868 -0.310 -0.290 0.6693 0.7043 -0.2366 Bcc 0.0045 2.378 0.849 0.793 0.7428 -0.6274 0.2338 Baa -0.0882 6.383 2.278 2.129 -0.4020 0.2197 0.8889 18 O(17) Bbb -0.0720 5.211 1.860 1.738 0.8110 0.5361 0.2343 Bcc 0.1602 -11.595 -4.137 -3.868 -0.4250 0.8151 -0.3937 Baa -0.0138 0.998 0.356 0.333 -0.1233 0.0776 0.9893 19 O(17) Bbb -0.0005 0.038 0.013 0.013 0.6482 0.7611 0.0211 Bcc 0.0143 -1.036 -0.370 -0.346 0.7514 -0.6439 0.1442 Baa -0.0068 -3.650 -1.302 -1.218 0.4072 -0.0064 0.9133 20 H(1) Bbb -0.0050 -2.654 -0.947 -0.885 0.8973 -0.1838 -0.4013 Bcc 0.0118 6.304 2.250 2.103 0.1704 0.9830 -0.0691 --------------------------------------------------------------------------------- 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 0.002289189 -0.002811199 -0.000225556 2 6 -0.000653365 -0.001060303 0.000670020 3 1 -0.000941011 -0.000185252 0.003736038 4 1 -0.003448766 -0.001696642 -0.001357374 5 6 0.003154153 -0.002842602 -0.002337348 6 1 -0.000426807 -0.000317215 -0.002870919 7 6 0.000776508 -0.004916077 0.003996731 8 1 -0.000603712 0.001101984 0.002850743 9 6 0.000858673 0.000789691 0.000868470 10 1 0.001801557 -0.001925146 0.003199931 11 6 0.000391756 -0.000224371 -0.000242695 12 1 -0.000571260 -0.003886421 -0.002264719 13 1 -0.000507245 0.002226752 -0.002933389 14 1 0.004311343 -0.000342694 -0.000418046 15 8 -0.006230557 -0.006005516 0.012178224 16 8 -0.008934537 0.004931874 -0.014902325 17 1 0.007920186 0.007506725 0.003297070 18 8 -0.009635095 -0.001288862 -0.012425983 19 8 0.000281760 0.011050957 0.015137379 20 1 0.010167230 -0.000105682 -0.005956255 ------------------------------------------------------------------- Cartesian Forces: Max 0.015137379 RMS 0.005196896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017650987 RMS 0.004086285 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00396 0.00589 0.00613 0.00838 Eigenvalues --- 0.00845 0.00862 0.00945 0.01290 0.04240 Eigenvalues --- 0.04663 0.04995 0.05517 0.05597 0.05716 Eigenvalues --- 0.07071 0.07189 0.07374 0.08167 0.15898 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16237 0.17557 Eigenvalues --- 0.19489 0.19924 0.22017 0.25000 0.25000 Eigenvalues --- 0.27065 0.29610 0.32956 0.33015 0.33162 Eigenvalues --- 0.33904 0.34098 0.34123 0.34135 0.34174 Eigenvalues --- 0.34257 0.34385 0.35136 0.37416 0.37808 Eigenvalues --- 0.38044 0.40931 0.51368 0.52272 RFO step: Lambda=-4.28989836D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05509499 RMS(Int)= 0.00129358 Iteration 2 RMS(Cart)= 0.00137296 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00002185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06899 -0.00358 0.00000 -0.01033 -0.01033 2.05866 R2 2.07102 -0.00379 0.00000 -0.01096 -0.01096 2.06006 R3 2.06685 -0.00406 0.00000 -0.01166 -0.01166 2.05520 R4 2.88748 -0.00688 0.00000 -0.02289 -0.02289 2.86459 R5 2.07165 -0.00283 0.00000 -0.00818 -0.00818 2.06346 R6 2.94229 -0.00773 0.00000 -0.02812 -0.02812 2.91417 R7 2.70307 -0.00963 0.00000 -0.02328 -0.02328 2.67979 R8 2.07038 -0.00305 0.00000 -0.00882 -0.00882 2.06156 R9 2.82325 -0.00726 0.00000 -0.02172 -0.02172 2.80153 R10 2.75224 -0.01013 0.00000 -0.02678 -0.02678 2.72547 R11 2.05455 -0.00414 0.00000 -0.01165 -0.01165 2.04290 R12 2.82429 -0.00710 0.00000 -0.02127 -0.02127 2.80302 R13 2.08767 -0.00441 0.00000 -0.01312 -0.01312 2.07455 R14 2.07123 -0.00364 0.00000 -0.01054 -0.01054 2.06069 R15 2.07492 -0.00431 0.00000 -0.01256 -0.01256 2.06236 R16 2.74301 -0.01702 0.00000 -0.04423 -0.04423 2.69878 R17 1.85209 -0.01138 0.00000 -0.02196 -0.02196 1.83013 R18 2.74645 -0.01765 0.00000 -0.04616 -0.04616 2.70029 R19 1.84340 -0.01176 0.00000 -0.02232 -0.02232 1.82108 A1 1.89226 0.00060 0.00000 0.00213 0.00211 1.89437 A2 1.90004 0.00046 0.00000 0.00321 0.00321 1.90325 A3 1.93163 -0.00066 0.00000 -0.00462 -0.00463 1.92699 A4 1.89143 0.00063 0.00000 0.00501 0.00501 1.89644 A5 1.93447 -0.00082 0.00000 -0.00521 -0.00522 1.92926 A6 1.91317 -0.00016 0.00000 -0.00016 -0.00016 1.91301 A7 1.93311 0.00047 0.00000 0.00016 0.00009 1.93321 A8 1.94295 -0.00200 0.00000 -0.01263 -0.01265 1.93029 A9 1.84336 0.00084 0.00000 0.00461 0.00461 1.84797 A10 1.92181 0.00032 0.00000 -0.00180 -0.00185 1.91996 A11 1.88730 -0.00008 0.00000 0.00761 0.00761 1.89490 A12 1.93328 0.00052 0.00000 0.00292 0.00293 1.93622 A13 1.88183 0.00074 0.00000 0.00616 0.00608 1.88791 A14 1.99349 -0.00251 0.00000 -0.01604 -0.01605 1.97744 A15 1.82426 0.00173 0.00000 0.00718 0.00708 1.83134 A16 1.94039 0.00054 0.00000 -0.00032 -0.00030 1.94010 A17 1.86850 0.00009 0.00000 0.01034 0.01029 1.87879 A18 1.94754 -0.00036 0.00000 -0.00510 -0.00509 1.94245 A19 2.06242 0.00126 0.00000 0.00484 0.00481 2.06723 A20 2.13797 -0.00292 0.00000 -0.01330 -0.01333 2.12464 A21 2.07644 0.00162 0.00000 0.00705 0.00702 2.08346 A22 1.95450 -0.00124 0.00000 -0.00801 -0.00803 1.94647 A23 1.95233 -0.00073 0.00000 -0.00490 -0.00492 1.94741 A24 1.94432 -0.00022 0.00000 -0.00041 -0.00041 1.94391 A25 1.86827 0.00077 0.00000 0.00296 0.00293 1.87120 A26 1.84937 0.00092 0.00000 0.00640 0.00640 1.85577 A27 1.89000 0.00068 0.00000 0.00500 0.00500 1.89500 A28 1.91003 -0.00254 0.00000 -0.00998 -0.00998 1.90005 A29 1.75894 -0.00078 0.00000 -0.00474 -0.00474 1.75419 A30 1.88727 -0.00341 0.00000 -0.01341 -0.01341 1.87386 A31 1.76631 -0.00107 0.00000 -0.00651 -0.00651 1.75981 D1 -1.09882 0.00032 0.00000 0.00453 0.00453 -1.09429 D2 1.04562 -0.00034 0.00000 -0.00656 -0.00655 1.03908 D3 -3.13813 -0.00030 0.00000 -0.00717 -0.00717 3.13789 D4 3.08424 0.00055 0.00000 0.00834 0.00833 3.09257 D5 -1.05450 -0.00011 0.00000 -0.00275 -0.00274 -1.05725 D6 1.04493 -0.00007 0.00000 -0.00335 -0.00337 1.04156 D7 0.99715 0.00038 0.00000 0.00549 0.00549 1.00264 D8 -3.14159 -0.00029 0.00000 -0.00560 -0.00559 3.13601 D9 -1.04216 -0.00024 0.00000 -0.00620 -0.00621 -1.04837 D10 1.06460 -0.00018 0.00000 0.01889 0.01885 1.08345 D11 -1.10138 0.00030 0.00000 0.02573 0.02571 -1.07567 D12 3.04860 0.00103 0.00000 0.03655 0.03656 3.08516 D13 -3.06767 -0.00074 0.00000 0.00906 0.00904 -3.05863 D14 1.04953 -0.00026 0.00000 0.01589 0.01590 1.06544 D15 -1.08367 0.00048 0.00000 0.02671 0.02675 -1.05692 D16 -0.98093 -0.00030 0.00000 0.01923 0.01920 -0.96173 D17 3.13627 0.00018 0.00000 0.02607 0.02606 -3.12085 D18 1.00307 0.00091 0.00000 0.03689 0.03691 1.03998 D19 2.69151 0.00052 0.00000 -0.01388 -0.01387 2.67764 D20 0.62142 -0.00044 0.00000 -0.02027 -0.02027 0.60115 D21 -1.48592 -0.00109 0.00000 -0.02467 -0.02468 -1.51060 D22 1.90985 -0.00026 0.00000 -0.00132 -0.00133 1.90852 D23 -1.10946 -0.00009 0.00000 0.01166 0.01163 -1.09783 D24 -0.22443 0.00021 0.00000 0.00268 0.00267 -0.22175 D25 3.03945 0.00038 0.00000 0.01566 0.01563 3.05509 D26 -2.30910 -0.00002 0.00000 -0.00679 -0.00675 -2.31585 D27 0.95478 0.00015 0.00000 0.00618 0.00621 0.96099 D28 -2.81132 -0.00179 0.00000 -0.04872 -0.04877 -2.86009 D29 -0.81790 -0.00014 0.00000 -0.03417 -0.03413 -0.85203 D30 1.30885 0.00036 0.00000 -0.03086 -0.03085 1.27800 D31 1.68703 -0.00032 0.00000 -0.01138 -0.01137 1.67566 D32 -0.41031 0.00007 0.00000 -0.00616 -0.00618 -0.41649 D33 -2.52842 -0.00013 0.00000 -0.00887 -0.00887 -2.53729 D34 -1.33134 -0.00012 0.00000 0.00186 0.00187 -1.32946 D35 2.85451 0.00027 0.00000 0.00708 0.00707 2.86158 D36 0.73640 0.00007 0.00000 0.00437 0.00438 0.74077 D37 1.32199 -0.00110 0.00000 -0.10587 -0.10587 1.21612 D38 -1.76734 0.00077 0.00000 0.07608 0.07608 -1.69125 Item Value Threshold Converged? Maximum Force 0.017651 0.000450 NO RMS Force 0.004086 0.000300 NO Maximum Displacement 0.238294 0.001800 NO RMS Displacement 0.055046 0.001200 NO Predicted change in Energy=-2.232653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.385573 2.670736 -0.423755 2 6 0 1.212418 1.974752 -0.560553 3 1 0 1.388060 1.850946 -1.629301 4 1 0 2.107740 2.393708 -0.107048 5 6 0 0.892421 0.640517 0.083881 6 1 0 0.764575 0.752339 1.162528 7 6 0 -0.379594 0.029052 -0.537569 8 1 0 -0.189236 -0.148087 -1.597056 9 6 0 -1.587663 0.866167 -0.343573 10 1 0 -2.008043 1.370420 -1.202463 11 6 0 -2.123757 1.161010 1.007662 12 1 0 -1.764658 2.128881 1.381089 13 1 0 -1.823022 0.403794 1.732446 14 1 0 -3.213446 1.220630 0.999026 15 8 0 2.020137 -0.185707 -0.153971 16 8 0 2.097223 -1.170079 0.877837 17 1 0 1.328628 -1.716807 0.658126 18 8 0 -0.524557 -1.255787 0.101392 19 8 0 -1.441081 -2.021330 -0.683323 20 1 0 -2.261708 -1.871337 -0.200894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089394 0.000000 3 H 1.769287 1.090138 0.000000 4 H 1.772825 1.087562 1.769120 0.000000 5 C 2.153225 1.515875 2.155409 2.141760 0.000000 6 H 2.517972 2.159598 3.064307 2.471843 1.091938 7 C 2.752622 2.514116 2.763290 3.458869 1.542112 8 H 3.106897 2.746893 2.546573 3.735900 2.148820 9 C 2.675175 3.019354 3.387892 4.005662 2.526747 10 H 2.833127 3.338957 3.456387 4.380265 3.255784 11 C 3.259596 3.775121 4.445497 4.546173 3.197126 12 H 2.859119 3.557627 4.367989 4.156940 3.310294 13 H 3.829637 4.115780 4.868946 4.774347 3.185504 14 H 4.132801 4.752816 5.336596 5.560084 4.246430 15 O 3.302097 2.342072 2.593082 2.581329 1.418084 16 O 4.401789 3.569567 3.989392 3.697390 2.315205 17 H 4.616313 3.889253 4.238480 4.253098 2.465159 18 O 4.064690 3.727149 4.037969 4.504582 2.367299 19 O 5.041778 4.798417 4.888091 5.693750 3.622052 20 H 5.261957 5.195316 5.405233 6.106676 4.042157 6 7 8 9 10 6 H 0.000000 7 C 2.173153 0.000000 8 H 3.055459 1.090930 0.000000 9 C 2.795410 1.482507 2.134368 0.000000 10 H 3.696297 2.212057 2.402005 1.081056 0.000000 11 C 2.921208 2.590593 3.498666 1.483295 2.223037 12 H 2.887846 3.163689 4.066434 2.144815 2.703561 13 H 2.672442 2.716042 3.749588 2.139868 3.095527 14 H 4.008825 3.436815 4.214128 2.138080 2.514356 15 O 2.046836 2.439667 2.639174 3.762792 4.443771 16 O 2.356415 3.094497 3.521002 4.383665 5.256899 17 H 2.582491 2.719510 3.138573 4.022425 4.911836 18 O 2.611598 1.442255 2.055277 2.414721 3.285990 19 O 3.995663 2.313454 2.431267 2.911109 3.477775 20 H 4.230955 2.695771 3.035456 2.822875 3.402422 11 12 13 14 15 11 C 0.000000 12 H 1.097804 0.000000 13 H 1.090472 1.761472 0.000000 14 H 1.091353 1.752107 1.771554 0.000000 15 O 4.509423 4.694507 4.321568 5.540539 0.000000 16 O 4.823639 5.103971 4.309960 5.825236 1.428132 17 H 4.508100 4.988026 3.947659 5.419888 1.865999 18 O 3.036391 3.825108 2.664687 3.764108 2.772319 19 O 3.667801 4.646585 3.444278 4.059789 3.953449 20 H 3.267226 4.330298 3.017693 3.450489 4.601928 16 17 18 19 20 16 O 0.000000 17 H 0.968463 0.000000 18 O 2.735680 1.989168 0.000000 19 O 3.959980 3.092492 1.428933 0.000000 20 H 4.544854 3.694903 1.867611 0.963672 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.415690 2.665287 -0.425003 2 6 0 1.232471 1.958858 -0.568555 3 1 0 1.397558 1.832680 -1.638708 4 1 0 2.136804 2.366497 -0.122680 5 6 0 0.901005 0.628880 0.078874 6 1 0 0.783639 0.742470 1.158528 7 6 0 -0.383826 0.033499 -0.531733 8 1 0 -0.204623 -0.146194 -1.592734 9 6 0 -1.579518 0.885888 -0.327823 10 1 0 -2.000663 1.395305 -1.183284 11 6 0 -2.100478 1.187699 1.027786 12 1 0 -1.726021 2.150995 1.397945 13 1 0 -1.803296 0.426837 1.750212 14 1 0 -3.189358 1.261127 1.028273 15 8 0 2.016123 -0.211607 -0.168218 16 8 0 2.089379 -1.196728 0.863155 17 1 0 1.312101 -1.733700 0.650034 18 8 0 -0.539698 -1.249307 0.108744 19 8 0 -1.472401 -2.003285 -0.668065 20 1 0 -2.286985 -1.842831 -0.178809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8271539 1.3391512 0.9312234 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 508.0554922170 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 = 508.0435584039 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.48D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000309 -0.005606 0.006035 Ang= 0.94 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.836592090 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0057 = 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 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 0.000345630 0.000306618 -0.000222440 2 6 -0.000314218 0.001295008 0.000578550 3 1 -0.000021820 0.000085889 -0.000031771 4 1 -0.000008711 0.000253197 -0.000231868 5 6 0.002356492 0.001379299 -0.003547519 6 1 -0.000005425 -0.000170999 0.000287046 7 6 0.001702164 -0.002409598 0.003311315 8 1 0.000457029 -0.000124365 -0.000096557 9 6 -0.001795151 0.000988588 -0.001166208 10 1 -0.000020854 0.000112681 0.000091278 11 6 -0.000413174 -0.000076028 0.000323386 12 1 0.000065166 0.000040845 0.000176266 13 1 -0.000043800 0.000083242 0.000108105 14 1 0.000108130 0.000188256 0.000294955 15 8 -0.001395767 -0.001175697 0.004824380 16 8 -0.001671204 0.001489049 -0.003792178 17 1 0.001305356 -0.002601860 0.001028447 18 8 -0.001887192 -0.000036753 -0.005955086 19 8 0.002028900 0.001549576 0.005492478 20 1 -0.000791552 -0.001176949 -0.001472581 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955086 RMS 0.001751317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005988948 RMS 0.001306077 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-03 DEPred=-2.23D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 5.0454D-01 6.0625D-01 Trust test= 8.77D-01 RLast= 2.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00396 0.00582 0.00710 0.00838 Eigenvalues --- 0.00845 0.00866 0.00957 0.01336 0.04322 Eigenvalues --- 0.04773 0.05058 0.05581 0.05651 0.05734 Eigenvalues --- 0.07117 0.07227 0.07243 0.08064 0.15496 Eigenvalues --- 0.15872 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.16230 0.17430 Eigenvalues --- 0.19581 0.19970 0.21717 0.23912 0.25005 Eigenvalues --- 0.27575 0.30041 0.32678 0.33040 0.33341 Eigenvalues --- 0.33955 0.34096 0.34129 0.34161 0.34216 Eigenvalues --- 0.34334 0.34705 0.35247 0.36351 0.37495 Eigenvalues --- 0.38461 0.40990 0.51468 0.52132 RFO step: Lambda=-1.58213732D-03 EMin= 2.30201141D-03 Quartic linear search produced a step of -0.09356. Iteration 1 RMS(Cart)= 0.06207212 RMS(Int)= 0.01267259 Iteration 2 RMS(Cart)= 0.02099989 RMS(Int)= 0.00118843 Iteration 3 RMS(Cart)= 0.00115191 RMS(Int)= 0.00001350 Iteration 4 RMS(Cart)= 0.00000305 RMS(Int)= 0.00001336 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 -0.00009 0.00097 -0.00539 -0.00443 2.05423 R2 2.06006 0.00002 0.00103 -0.00541 -0.00438 2.05568 R3 2.05520 -0.00001 0.00109 -0.00582 -0.00473 2.05047 R4 2.86459 0.00167 0.00214 -0.00629 -0.00415 2.86044 R5 2.06346 0.00027 0.00077 -0.00336 -0.00260 2.06087 R6 2.91417 0.00038 0.00263 -0.01272 -0.01009 2.90408 R7 2.67979 -0.00041 0.00218 -0.01251 -0.01033 2.66946 R8 2.06156 0.00019 0.00083 -0.00388 -0.00305 2.05851 R9 2.80153 0.00244 0.00203 -0.00410 -0.00206 2.79947 R10 2.72547 -0.00109 0.00251 -0.01598 -0.01348 2.71199 R11 2.04290 -0.00001 0.00109 -0.00583 -0.00474 2.03816 R12 2.80302 0.00097 0.00199 -0.00792 -0.00593 2.79709 R13 2.07455 0.00012 0.00123 -0.00621 -0.00498 2.06957 R14 2.06069 0.00000 0.00099 -0.00524 -0.00426 2.05644 R15 2.06236 -0.00010 0.00118 -0.00652 -0.00535 2.05701 R16 2.69878 -0.00125 0.00414 -0.02499 -0.02086 2.67792 R17 1.83013 0.00020 0.00205 -0.01057 -0.00852 1.82161 R18 2.70029 -0.00320 0.00432 -0.03066 -0.02634 2.67395 R19 1.82108 -0.00025 0.00209 -0.01154 -0.00945 1.81163 A1 1.89437 -0.00030 -0.00020 -0.00071 -0.00091 1.89346 A2 1.90325 -0.00044 -0.00030 -0.00031 -0.00061 1.90263 A3 1.92699 0.00065 0.00043 0.00164 0.00207 1.92906 A4 1.89644 -0.00021 -0.00047 0.00078 0.00031 1.89675 A5 1.92926 -0.00009 0.00049 -0.00341 -0.00292 1.92634 A6 1.91301 0.00036 0.00001 0.00201 0.00202 1.91503 A7 1.93321 -0.00042 -0.00001 -0.00079 -0.00078 1.93243 A8 1.93029 0.00133 0.00118 0.00302 0.00420 1.93450 A9 1.84797 0.00070 -0.00043 0.01106 0.01062 1.85859 A10 1.91996 -0.00055 0.00017 -0.00896 -0.00880 1.91116 A11 1.89490 0.00001 -0.00071 -0.00156 -0.00230 1.89260 A12 1.93622 -0.00105 -0.00027 -0.00214 -0.00247 1.93374 A13 1.88791 -0.00021 -0.00057 0.00000 -0.00056 1.88735 A14 1.97744 0.00044 0.00150 -0.00587 -0.00437 1.97307 A15 1.83134 -0.00079 -0.00066 -0.00056 -0.00122 1.83013 A16 1.94010 -0.00006 0.00003 0.00135 0.00137 1.94147 A17 1.87879 0.00008 -0.00096 0.00465 0.00369 1.88248 A18 1.94245 0.00048 0.00048 0.00080 0.00127 1.94371 A19 2.06723 0.00029 -0.00045 0.00320 0.00270 2.06993 A20 2.12464 -0.00037 0.00125 -0.00851 -0.00731 2.11733 A21 2.08346 0.00006 -0.00066 0.00300 0.00230 2.08575 A22 1.94647 0.00001 0.00075 -0.00426 -0.00351 1.94296 A23 1.94741 0.00009 0.00046 -0.00196 -0.00151 1.94590 A24 1.94391 0.00045 0.00004 0.00266 0.00270 1.94662 A25 1.87120 -0.00018 -0.00027 -0.00019 -0.00047 1.87073 A26 1.85577 -0.00023 -0.00060 0.00194 0.00134 1.85711 A27 1.89500 -0.00019 -0.00047 0.00203 0.00156 1.89656 A28 1.90005 0.00566 0.00093 0.01555 0.01648 1.91653 A29 1.75419 0.00479 0.00044 0.02464 0.02508 1.77927 A30 1.87386 0.00599 0.00125 0.01503 0.01628 1.89014 A31 1.75981 0.00370 0.00061 0.01762 0.01822 1.77803 D1 -1.09429 0.00008 -0.00042 0.00685 0.00643 -1.08787 D2 1.03908 0.00000 0.00061 -0.00299 -0.00240 1.03668 D3 3.13789 -0.00011 0.00067 0.00275 0.00343 3.14132 D4 3.09257 0.00009 -0.00078 0.00888 0.00810 3.10068 D5 -1.05725 0.00001 0.00026 -0.00096 -0.00072 -1.05797 D6 1.04156 -0.00010 0.00031 0.00478 0.00511 1.04667 D7 1.00264 0.00018 -0.00051 0.00877 0.00826 1.01090 D8 3.13601 0.00010 0.00052 -0.00107 -0.00056 3.13545 D9 -1.04837 -0.00002 0.00058 0.00467 0.00527 -1.04310 D10 1.08345 0.00057 -0.00176 0.03256 0.03080 1.11425 D11 -1.07567 0.00050 -0.00241 0.03482 0.03242 -1.04325 D12 3.08516 0.00018 -0.00342 0.03761 0.03418 3.11934 D13 -3.05863 0.00056 -0.00085 0.02751 0.02665 -3.03197 D14 1.06544 0.00049 -0.00149 0.02977 0.02827 1.09371 D15 -1.05692 0.00017 -0.00250 0.03256 0.03004 -1.02689 D16 -0.96173 -0.00047 -0.00180 0.01833 0.01655 -0.94518 D17 -3.12085 -0.00054 -0.00244 0.02059 0.01817 -3.10268 D18 1.03998 -0.00086 -0.00345 0.02337 0.01993 1.05991 D19 2.67764 0.00049 0.00130 0.05174 0.05304 2.73068 D20 0.60115 0.00060 0.00190 0.04747 0.04937 0.65052 D21 -1.51060 0.00193 0.00231 0.06091 0.06322 -1.44738 D22 1.90852 0.00007 0.00012 -0.00521 -0.00509 1.90343 D23 -1.09783 0.00023 -0.00109 0.01427 0.01318 -1.08465 D24 -0.22175 0.00007 -0.00025 -0.00197 -0.00221 -0.22397 D25 3.05509 0.00023 -0.00146 0.01751 0.01605 3.07114 D26 -2.31585 -0.00031 0.00063 -0.00931 -0.00868 -2.32453 D27 0.96099 -0.00016 -0.00058 0.01017 0.00958 0.97058 D28 -2.86009 0.00029 0.00456 -0.02267 -0.01811 -2.87819 D29 -0.85203 -0.00029 0.00319 -0.02087 -0.01769 -0.86971 D30 1.27800 -0.00001 0.00289 -0.01563 -0.01274 1.26525 D31 1.67566 -0.00019 0.00106 -0.01907 -0.01800 1.65765 D32 -0.41649 -0.00004 0.00058 -0.01458 -0.01400 -0.43049 D33 -2.53729 -0.00018 0.00083 -0.01768 -0.01684 -2.55414 D34 -1.32946 -0.00005 -0.00018 0.00058 0.00041 -1.32905 D35 2.86158 0.00010 -0.00066 0.00508 0.00441 2.86599 D36 0.74077 -0.00004 -0.00041 0.00198 0.00157 0.74234 D37 1.21612 0.00293 0.00991 0.29155 0.30145 1.51757 D38 -1.69125 0.00007 -0.00712 0.04766 0.04054 -1.65071 Item Value Threshold Converged? Maximum Force 0.005989 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.391419 0.001800 NO RMS Displacement 0.077305 0.001200 NO Predicted change in Energy=-9.114305D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.349314 2.670255 -0.396085 2 6 0 1.183544 1.986256 -0.529831 3 1 0 1.365471 1.868380 -1.595831 4 1 0 2.068878 2.414638 -0.071540 5 6 0 0.877906 0.646033 0.103902 6 1 0 0.735230 0.751598 1.179927 7 6 0 -0.378457 0.019535 -0.521180 8 1 0 -0.171354 -0.179116 -1.572013 9 6 0 -1.586873 0.861593 -0.362243 10 1 0 -1.993056 1.351323 -1.233132 11 6 0 -2.122299 1.193807 0.977093 12 1 0 -1.748152 2.161907 1.326645 13 1 0 -1.832913 0.450839 1.717683 14 1 0 -3.208109 1.269783 0.965709 15 8 0 2.009173 -0.170125 -0.118840 16 8 0 2.058529 -1.198632 0.854759 17 1 0 1.511515 -1.881976 0.450996 18 8 0 -0.529860 -1.243134 0.143894 19 8 0 -1.439665 -2.030929 -0.600311 20 1 0 -2.268810 -1.848219 -0.155125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087052 0.000000 3 H 1.764927 1.087818 0.000000 4 H 1.768493 1.085061 1.765401 0.000000 5 C 2.151016 1.513681 2.149638 2.139429 0.000000 6 H 2.512765 2.156070 3.057652 2.471940 1.090564 7 C 2.751657 2.511556 2.759418 3.453714 1.536775 8 H 3.126151 2.758755 2.560203 3.741339 2.142548 9 C 2.649759 2.994689 3.354354 3.982583 2.517716 10 H 2.815481 3.314900 3.417398 4.356518 3.244614 11 C 3.189732 3.718520 4.386289 4.489546 3.172342 12 H 2.761445 3.474507 4.280382 4.072900 3.269427 13 H 3.762438 4.062984 4.818553 4.720360 3.160843 14 H 4.058456 4.694314 5.276119 5.498470 4.222238 15 O 3.301477 2.345326 2.598337 2.585885 1.412619 16 O 4.410704 3.581368 3.986512 3.730128 2.315263 17 H 4.773999 4.004099 4.275044 4.364011 2.629214 18 O 4.047115 3.717341 4.037381 4.492121 2.356344 19 O 5.034212 4.798329 4.905554 5.687929 3.610149 20 H 5.227738 5.173234 5.394139 6.082308 4.023706 6 7 8 9 10 6 H 0.000000 7 C 2.161014 0.000000 8 H 3.043239 1.089314 0.000000 9 C 2.789722 1.481415 2.133146 0.000000 10 H 3.691351 2.210761 2.403265 1.078549 0.000000 11 C 2.898649 2.581612 3.491282 1.480158 2.219597 12 H 2.859665 3.143291 4.045850 2.137562 2.696198 13 H 2.641022 2.704435 3.738947 2.134326 3.089309 14 H 3.983005 3.432329 4.214406 2.135060 2.513544 15 O 2.039436 2.428709 2.620399 3.749030 4.424284 16 O 2.379128 3.052219 3.449785 4.360570 5.222729 17 H 2.840717 2.851819 3.134382 4.217646 5.056929 18 O 2.579298 1.435124 2.050610 2.409010 3.281517 19 O 3.954981 2.310157 2.445818 2.906033 3.485159 20 H 4.191142 2.682524 3.031962 2.801967 3.387508 11 12 13 14 15 11 C 0.000000 12 H 1.095167 0.000000 13 H 1.088219 1.757228 0.000000 14 H 1.088524 1.748610 1.768417 0.000000 15 O 4.486696 4.652449 4.303491 5.519928 0.000000 16 O 4.818512 5.099678 4.313781 5.817461 1.417095 17 H 4.789763 5.267370 4.269862 5.698541 1.871580 18 O 3.027997 3.804924 2.654111 3.763396 2.768947 19 O 3.654191 4.624737 3.418612 4.058880 3.948276 20 H 3.249201 4.306720 2.997180 3.443906 4.595481 16 17 18 19 20 16 O 0.000000 17 H 0.963955 0.000000 18 O 2.684598 2.160936 0.000000 19 O 3.879086 3.136383 1.414993 0.000000 20 H 4.490845 3.828757 1.865338 0.958673 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.313309 2.677528 -0.383727 2 6 0 1.156843 2.007733 -0.530379 3 1 0 1.332618 1.903208 -1.598802 4 1 0 2.038931 2.445059 -0.074281 5 6 0 0.876372 0.656785 0.092119 6 1 0 0.740104 0.749503 1.170156 7 6 0 -0.374914 0.017348 -0.530039 8 1 0 -0.172623 -0.167704 -1.584288 9 6 0 -1.594800 0.839199 -0.353893 10 1 0 -2.014856 1.331248 -1.216859 11 6 0 -2.125257 1.149912 0.992562 12 1 0 -1.763312 2.120119 1.349051 13 1 0 -1.819093 0.404168 1.723555 14 1 0 -3.212153 1.209370 0.989843 15 8 0 2.018252 -0.139720 -0.147008 16 8 0 2.090501 -1.176934 0.815865 17 1 0 1.550974 -1.864542 0.409277 18 8 0 -0.502120 -1.254010 0.123450 19 8 0 -1.405325 -2.048234 -0.621958 20 1 0 -2.233826 -1.882649 -0.168943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8303407 1.3696463 0.9325497 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 509.7965339759 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 = 509.7845276935 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.45D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.001012 0.000616 -0.013314 Ang= -1.53 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835933532 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0055 = 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 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 -0.000784857 0.000737620 0.000287207 2 6 0.001228458 -0.000455689 0.000004776 3 1 0.000351960 0.000287551 -0.001709986 4 1 0.001512219 0.000952174 0.000431546 5 6 -0.001972475 -0.000927198 0.000819206 6 1 -0.000170147 0.000132149 0.001513038 7 6 -0.000288586 -0.001377641 0.001573997 8 1 0.000384741 -0.000077415 -0.001876917 9 6 -0.001656935 0.000213995 -0.001523448 10 1 -0.000815790 0.000879895 -0.001320564 11 6 -0.000484990 -0.000110631 0.000323739 12 1 0.000479214 0.001702727 0.001042746 13 1 0.000215113 -0.000927307 0.001189984 14 1 -0.001686388 0.000357807 0.000299435 15 8 0.003634417 0.001096834 -0.002143385 16 8 0.004375300 -0.000420267 0.001611436 17 1 -0.002693983 0.000441880 0.001059921 18 8 0.002600088 -0.000231874 0.000273320 19 8 0.000477790 -0.002589763 -0.003312146 20 1 -0.004705147 0.000315152 0.001456097 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705147 RMS 0.001539814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005994832 RMS 0.001780077 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 6.59D-04 DEPred=-9.11D-04 R=-7.23D-01 Trust test=-7.23D-01 RLast= 3.39D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67502. Iteration 1 RMS(Cart)= 0.04933266 RMS(Int)= 0.00456408 Iteration 2 RMS(Cart)= 0.00506239 RMS(Int)= 0.00003879 Iteration 3 RMS(Cart)= 0.00005943 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 0.00110 0.00299 0.00000 0.00299 2.05722 R2 2.05568 0.00170 0.00296 0.00000 0.00296 2.05864 R3 2.05047 0.00179 0.00319 0.00000 0.00319 2.05366 R4 2.86044 0.00223 0.00280 0.00000 0.00280 2.86324 R5 2.06087 0.00153 0.00175 0.00000 0.00175 2.06262 R6 2.90408 0.00599 0.00681 0.00000 0.00681 2.91089 R7 2.66946 0.00353 0.00697 0.00000 0.00697 2.67643 R8 2.05851 0.00190 0.00206 0.00000 0.00206 2.06057 R9 2.79947 0.00443 0.00139 0.00000 0.00139 2.80086 R10 2.71199 0.00164 0.00910 0.00000 0.00910 2.72109 R11 2.03816 0.00177 0.00320 0.00000 0.00320 2.04136 R12 2.79709 0.00335 0.00400 0.00000 0.00400 2.80110 R13 2.06957 0.00200 0.00336 0.00000 0.00336 2.07293 R14 2.05644 0.00150 0.00287 0.00000 0.00287 2.05931 R15 2.05701 0.00170 0.00361 0.00000 0.00361 2.06062 R16 2.67792 0.00188 0.01408 0.00000 0.01408 2.69200 R17 1.82161 0.00077 0.00575 0.00000 0.00575 1.82736 R18 2.67395 0.00496 0.01778 0.00000 0.01778 2.69173 R19 1.81163 0.00481 0.00638 0.00000 0.00638 1.81801 A1 1.89346 -0.00019 0.00061 0.00000 0.00061 1.89407 A2 1.90263 -0.00019 0.00041 0.00000 0.00042 1.90305 A3 1.92906 -0.00022 -0.00140 0.00000 -0.00140 1.92767 A4 1.89675 -0.00049 -0.00021 0.00000 -0.00021 1.89654 A5 1.92634 0.00064 0.00197 0.00000 0.00197 1.92831 A6 1.91503 0.00044 -0.00136 0.00000 -0.00136 1.91367 A7 1.93243 0.00048 0.00053 0.00000 0.00052 1.93295 A8 1.93450 -0.00115 -0.00284 0.00000 -0.00283 1.93166 A9 1.85859 -0.00242 -0.00717 0.00000 -0.00716 1.85143 A10 1.91116 0.00030 0.00594 0.00000 0.00594 1.91710 A11 1.89260 -0.00051 0.00155 0.00000 0.00156 1.89416 A12 1.93374 0.00329 0.00167 0.00000 0.00168 1.93543 A13 1.88735 -0.00075 0.00038 0.00000 0.00038 1.88773 A14 1.97307 -0.00070 0.00295 0.00000 0.00295 1.97602 A15 1.83013 0.00338 0.00082 0.00000 0.00082 1.83095 A16 1.94147 0.00030 -0.00093 0.00000 -0.00092 1.94054 A17 1.88248 -0.00092 -0.00249 0.00000 -0.00249 1.87999 A18 1.94371 -0.00117 -0.00086 0.00000 -0.00085 1.94286 A19 2.06993 -0.00008 -0.00182 0.00000 -0.00181 2.06812 A20 2.11733 0.00053 0.00493 0.00000 0.00495 2.12228 A21 2.08575 -0.00045 -0.00155 0.00000 -0.00154 2.08421 A22 1.94296 0.00051 0.00237 0.00000 0.00237 1.94533 A23 1.94590 0.00018 0.00102 0.00000 0.00102 1.94692 A24 1.94662 0.00034 -0.00182 0.00000 -0.00182 1.94479 A25 1.87073 -0.00036 0.00032 0.00000 0.00032 1.87105 A26 1.85711 -0.00046 -0.00091 0.00000 -0.00091 1.85621 A27 1.89656 -0.00029 -0.00105 0.00000 -0.00105 1.89551 A28 1.91653 -0.00026 -0.01113 0.00000 -0.01113 1.90541 A29 1.77927 0.00029 -0.01693 0.00000 -0.01693 1.76234 A30 1.89014 -0.00012 -0.01099 0.00000 -0.01099 1.87915 A31 1.77803 0.00203 -0.01230 0.00000 -0.01230 1.76573 D1 -1.08787 -0.00046 -0.00434 0.00000 -0.00434 -1.09220 D2 1.03668 -0.00053 0.00162 0.00000 0.00162 1.03830 D3 3.14132 0.00131 -0.00232 0.00000 -0.00232 3.13900 D4 3.10068 -0.00048 -0.00547 0.00000 -0.00547 3.09521 D5 -1.05797 -0.00056 0.00048 0.00000 0.00049 -1.05748 D6 1.04667 0.00129 -0.00345 0.00000 -0.00345 1.04322 D7 1.01090 -0.00055 -0.00558 0.00000 -0.00558 1.00533 D8 3.13545 -0.00063 0.00038 0.00000 0.00038 3.13583 D9 -1.04310 0.00121 -0.00356 0.00000 -0.00356 -1.04666 D10 1.11425 -0.00117 -0.02079 0.00000 -0.02079 1.09346 D11 -1.04325 -0.00052 -0.02188 0.00000 -0.02188 -1.06513 D12 3.11934 -0.00092 -0.02307 0.00000 -0.02307 3.09627 D13 -3.03197 -0.00112 -0.01799 0.00000 -0.01799 -3.04996 D14 1.09371 -0.00047 -0.01909 0.00000 -0.01908 1.07463 D15 -1.02689 -0.00087 -0.02028 0.00000 -0.02027 -1.04716 D16 -0.94518 0.00049 -0.01117 0.00000 -0.01117 -0.95635 D17 -3.10268 0.00113 -0.01226 0.00000 -0.01227 -3.11495 D18 1.05991 0.00074 -0.01345 0.00000 -0.01345 1.04645 D19 2.73068 -0.00280 -0.03580 0.00000 -0.03580 2.69488 D20 0.65052 -0.00177 -0.03332 0.00000 -0.03332 0.61719 D21 -1.44738 -0.00381 -0.04267 0.00000 -0.04267 -1.49005 D22 1.90343 -0.00150 0.00343 0.00000 0.00343 1.90686 D23 -1.08465 -0.00147 -0.00890 0.00000 -0.00890 -1.09354 D24 -0.22397 -0.00023 0.00149 0.00000 0.00149 -0.22247 D25 3.07114 -0.00020 -0.01084 0.00000 -0.01084 3.06030 D26 -2.32453 0.00153 0.00586 0.00000 0.00586 -2.31867 D27 0.97058 0.00156 -0.00647 0.00000 -0.00647 0.96411 D28 -2.87819 -0.00041 0.01222 0.00000 0.01222 -2.86597 D29 -0.86971 -0.00006 0.01194 0.00000 0.01194 -0.85777 D30 1.26525 -0.00104 0.00860 0.00000 0.00860 1.27385 D31 1.65765 -0.00008 0.01215 0.00000 0.01215 1.66981 D32 -0.43049 -0.00009 0.00945 0.00000 0.00945 -0.42104 D33 -2.55414 -0.00009 0.01137 0.00000 0.01137 -2.54277 D34 -1.32905 -0.00008 -0.00028 0.00000 -0.00028 -1.32933 D35 2.86599 -0.00010 -0.00298 0.00000 -0.00298 2.86301 D36 0.74234 -0.00009 -0.00106 0.00000 -0.00106 0.74128 D37 1.51757 -0.00503 -0.20349 0.00000 -0.20349 1.31409 D38 -1.65071 0.00019 -0.02737 0.00000 -0.02737 -1.67808 Item Value Threshold Converged? Maximum Force 0.005995 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.257414 0.001800 NO RMS Displacement 0.051896 0.001200 NO Predicted change in Energy=-1.024094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.373527 2.671113 -0.415095 2 6 0 1.203016 1.979256 -0.550753 3 1 0 1.380759 1.857198 -1.618586 4 1 0 2.094967 2.401678 -0.095774 5 6 0 0.888093 0.643082 0.090480 6 1 0 0.755370 0.753094 1.168272 7 6 0 -0.378653 0.026157 -0.532032 8 1 0 -0.182812 -0.158187 -1.588746 9 6 0 -1.587166 0.864597 -0.349576 10 1 0 -2.003154 1.363809 -1.212515 11 6 0 -2.123130 1.171756 0.997843 12 1 0 -1.759488 2.140027 1.363232 13 1 0 -1.825764 0.419417 1.727975 14 1 0 -3.211611 1.236286 0.988415 15 8 0 2.017265 -0.179553 -0.142264 16 8 0 2.085260 -1.178384 0.871167 17 1 0 1.380902 -1.776995 0.587214 18 8 0 -0.525209 -1.251434 0.115812 19 8 0 -1.439298 -2.024954 -0.655571 20 1 0 -2.262860 -1.864143 -0.185016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088633 0.000000 3 H 1.767870 1.089384 0.000000 4 H 1.771417 1.086749 1.767911 0.000000 5 C 2.152508 1.515162 2.153533 2.141003 0.000000 6 H 2.516277 2.158450 3.062145 2.471874 1.091492 7 C 2.752315 2.513289 2.762036 3.457198 1.540378 8 H 3.113183 2.750747 2.550965 3.737667 2.146781 9 C 2.666853 3.011320 3.377014 3.998142 2.523812 10 H 2.827283 3.331100 3.443717 4.372514 3.252161 11 C 3.236936 3.756787 4.426372 4.527809 3.189086 12 H 2.827410 3.530668 4.339629 4.129647 3.297034 13 H 3.807855 4.098684 4.852677 4.756843 3.177490 14 H 4.108745 4.733918 5.317128 5.540161 4.238603 15 O 3.301910 2.343143 2.594807 2.582819 1.416308 16 O 4.404898 3.573639 3.988728 3.708357 2.315258 17 H 4.669592 3.928872 4.251225 4.293911 2.519202 18 O 4.059059 3.724033 4.037876 4.500591 2.363738 19 O 5.039564 4.798594 4.893999 5.692054 3.618254 20 H 5.250906 5.188234 5.401801 6.098840 4.036159 6 7 8 9 10 6 H 0.000000 7 C 2.169211 0.000000 8 H 3.051519 1.090405 0.000000 9 C 2.793523 1.482152 2.133973 0.000000 10 H 3.694668 2.211644 2.402429 1.080242 0.000000 11 C 2.913775 2.587684 3.496287 1.482276 2.221927 12 H 2.878559 3.157083 4.059787 2.142458 2.701177 13 H 2.662116 2.712271 3.746139 2.138067 3.093513 14 H 4.000345 3.435378 4.214254 2.137100 2.514105 15 O 2.044435 2.436116 2.633079 3.758344 4.437474 16 O 2.363786 3.080706 3.498017 4.376150 5.245912 17 H 2.670257 2.756828 3.130582 4.082280 4.955351 18 O 2.601093 1.439937 2.053763 2.412867 3.284550 19 O 3.982527 2.312421 2.436061 2.909468 3.480206 20 H 4.217941 2.691447 3.034360 2.815966 3.397480 11 12 13 14 15 11 C 0.000000 12 H 1.096947 0.000000 13 H 1.089740 1.760093 0.000000 14 H 1.090434 1.750971 1.770535 0.000000 15 O 4.502083 4.680901 4.315720 5.533912 0.000000 16 O 4.821799 5.102555 4.310823 5.822475 1.424545 17 H 4.598042 5.080090 4.050712 5.507450 1.867864 18 O 3.033674 3.818574 2.661251 3.763900 2.771228 19 O 3.663381 4.639521 3.435928 4.059491 3.951812 20 H 3.261190 4.322480 3.010853 3.448148 4.599906 16 17 18 19 20 16 O 0.000000 17 H 0.966998 0.000000 18 O 2.718537 2.032657 0.000000 19 O 3.933207 3.091848 1.424403 0.000000 20 H 4.526801 3.725712 1.866906 0.962048 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.384452 2.669756 -0.411051 2 6 0 1.209629 1.974586 -0.555774 3 1 0 1.378258 1.855492 -1.625418 4 1 0 2.107131 2.391302 -0.106484 5 6 0 0.893683 0.637612 0.083283 6 1 0 0.770095 0.744420 1.162483 7 6 0 -0.380836 0.028709 -0.531209 8 1 0 -0.194307 -0.152794 -1.590098 9 6 0 -1.583969 0.872032 -0.336140 10 1 0 -2.004538 1.376194 -1.193964 11 6 0 -2.107714 1.176879 1.016599 12 1 0 -1.736696 2.142174 1.382447 13 1 0 -1.807992 0.420607 1.741687 14 1 0 -3.195926 1.246433 1.016122 15 8 0 2.017149 -0.189365 -0.161381 16 8 0 2.088638 -1.192075 0.847970 17 1 0 1.379276 -1.786442 0.567579 18 8 0 -0.528099 -1.250480 0.113313 19 8 0 -1.451889 -2.017067 -0.653419 20 1 0 -2.270909 -1.854145 -0.175718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8280357 1.3492589 0.9316642 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 508.6331838527 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 = 508.6212266638 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000450 0.000223 -0.003940 Ang= -0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000566 -0.000402 0.009380 Ang= 1.08 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.836849210 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0057 = 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 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 -0.000010479 0.000457704 -0.000059167 2 6 0.000155999 0.000717301 0.000356783 3 1 0.000100566 0.000159731 -0.000582197 4 1 0.000485116 0.000470852 -0.000017465 5 6 0.000972579 0.000711789 -0.002009614 6 1 -0.000047719 -0.000124099 0.000656876 7 6 0.001118331 -0.001924951 0.002722044 8 1 0.000421464 -0.000111632 -0.000667324 9 6 -0.001758299 0.000712046 -0.001263732 10 1 -0.000273132 0.000360709 -0.000361813 11 6 -0.000430683 -0.000089597 0.000325604 12 1 0.000194302 0.000572076 0.000464009 13 1 0.000047565 -0.000243601 0.000454929 14 1 -0.000472860 0.000239011 0.000294163 15 8 0.000081187 -0.000608334 0.002757544 16 8 0.000470430 0.000696969 -0.002490941 17 1 -0.000178690 -0.001154254 0.001331407 18 8 -0.000344999 -0.000448091 -0.004001709 19 8 0.001495314 0.000340965 0.002572834 20 1 -0.002025993 -0.000734593 -0.000482231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001709 RMS 0.001124803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003931137 RMS 0.000929593 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00395 0.00589 0.00834 0.00845 Eigenvalues --- 0.00864 0.00923 0.01039 0.03120 0.04338 Eigenvalues --- 0.04790 0.05102 0.05651 0.05722 0.05755 Eigenvalues --- 0.07113 0.07239 0.07454 0.08099 0.13785 Eigenvalues --- 0.15860 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16056 0.16478 0.17705 Eigenvalues --- 0.19577 0.20254 0.21804 0.24315 0.25133 Eigenvalues --- 0.27662 0.29829 0.32567 0.33020 0.33278 Eigenvalues --- 0.33947 0.34097 0.34129 0.34161 0.34222 Eigenvalues --- 0.34325 0.34620 0.35223 0.36554 0.37524 Eigenvalues --- 0.38377 0.40968 0.51534 0.52509 RFO step: Lambda=-4.68780926D-04 EMin= 2.40252859D-03 Quartic linear search produced a step of -0.00533. Iteration 1 RMS(Cart)= 0.02762091 RMS(Int)= 0.00027109 Iteration 2 RMS(Cart)= 0.00038369 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05722 0.00029 0.00001 -0.00063 -0.00062 2.05660 R2 2.05864 0.00057 0.00001 0.00016 0.00017 2.05881 R3 2.05366 0.00057 0.00001 0.00006 0.00007 2.05373 R4 2.86324 0.00187 0.00001 0.00437 0.00438 2.86762 R5 2.06262 0.00064 0.00000 0.00093 0.00093 2.06355 R6 2.91089 0.00218 0.00002 0.00443 0.00445 2.91534 R7 2.67643 0.00065 0.00002 -0.00178 -0.00177 2.67467 R8 2.06057 0.00074 0.00001 0.00107 0.00107 2.06164 R9 2.80086 0.00306 0.00000 0.00786 0.00787 2.80873 R10 2.72109 -0.00002 0.00002 -0.00440 -0.00437 2.71671 R11 2.04136 0.00056 0.00001 -0.00002 -0.00001 2.04135 R12 2.80110 0.00174 0.00001 0.00297 0.00298 2.80407 R13 2.07293 0.00072 0.00001 0.00045 0.00046 2.07339 R14 2.05931 0.00049 0.00001 -0.00003 -0.00002 2.05929 R15 2.06062 0.00048 0.00001 -0.00037 -0.00036 2.06026 R16 2.69200 -0.00049 0.00004 -0.00799 -0.00795 2.68405 R17 1.82736 0.00045 0.00001 -0.00203 -0.00202 1.82534 R18 2.69173 -0.00058 0.00005 -0.00968 -0.00964 2.68209 R19 1.81801 0.00138 0.00002 -0.00054 -0.00052 1.81749 A1 1.89407 -0.00028 0.00000 -0.00180 -0.00180 1.89227 A2 1.90305 -0.00037 0.00000 -0.00209 -0.00209 1.90096 A3 1.92767 0.00038 0.00000 0.00281 0.00280 1.93047 A4 1.89654 -0.00030 0.00000 -0.00184 -0.00184 1.89470 A5 1.92831 0.00016 0.00001 -0.00002 -0.00001 1.92830 A6 1.91367 0.00038 0.00000 0.00279 0.00278 1.91645 A7 1.93295 -0.00015 0.00000 -0.00160 -0.00158 1.93137 A8 1.93166 0.00056 -0.00001 0.00563 0.00561 1.93727 A9 1.85143 -0.00007 -0.00002 0.00441 0.00436 1.85579 A10 1.91710 -0.00019 0.00002 -0.00412 -0.00411 1.91300 A11 1.89416 -0.00019 0.00000 -0.00600 -0.00600 1.88816 A12 1.93543 0.00005 0.00000 0.00176 0.00173 1.93715 A13 1.88773 -0.00039 0.00000 -0.00516 -0.00516 1.88257 A14 1.97602 0.00006 0.00001 0.00079 0.00078 1.97680 A15 1.83095 0.00058 0.00000 0.00584 0.00583 1.83678 A16 1.94054 0.00008 0.00000 -0.00146 -0.00146 1.93908 A17 1.87999 -0.00034 -0.00001 -0.00358 -0.00357 1.87642 A18 1.94286 0.00000 0.00000 0.00351 0.00349 1.94635 A19 2.06812 0.00016 0.00000 0.00129 0.00125 2.06937 A20 2.12228 -0.00008 0.00001 -0.00299 -0.00301 2.11927 A21 2.08421 -0.00009 0.00000 -0.00031 -0.00036 2.08386 A22 1.94533 0.00017 0.00001 -0.00036 -0.00036 1.94497 A23 1.94692 0.00012 0.00000 0.00020 0.00020 1.94712 A24 1.94479 0.00041 0.00000 0.00345 0.00344 1.94823 A25 1.87105 -0.00024 0.00000 -0.00197 -0.00197 1.86908 A26 1.85621 -0.00030 0.00000 -0.00127 -0.00128 1.85493 A27 1.89551 -0.00022 0.00000 -0.00030 -0.00031 1.89520 A28 1.90541 0.00312 -0.00003 0.01617 0.01614 1.92155 A29 1.76234 0.00309 -0.00004 0.02514 0.02510 1.78744 A30 1.87915 0.00393 -0.00003 0.01906 0.01903 1.89818 A31 1.76573 0.00314 -0.00003 0.02359 0.02356 1.78929 D1 -1.09220 -0.00009 -0.00001 0.00810 0.00808 -1.08412 D2 1.03830 -0.00006 0.00000 0.00562 0.00562 1.04392 D3 3.13900 0.00026 -0.00001 0.01353 0.01354 -3.13065 D4 3.09521 -0.00010 -0.00001 0.00854 0.00852 3.10373 D5 -1.05748 -0.00007 0.00000 0.00606 0.00606 -1.05142 D6 1.04322 0.00025 -0.00001 0.01398 0.01398 1.05720 D7 1.00533 -0.00007 -0.00001 0.00906 0.00905 1.01437 D8 3.13583 -0.00003 0.00000 0.00659 0.00658 -3.14078 D9 -1.04666 0.00029 -0.00001 0.01450 0.01450 -1.03216 D10 1.09346 0.00000 -0.00005 -0.03198 -0.03202 1.06144 D11 -1.06513 0.00014 -0.00006 -0.02686 -0.02691 -1.09204 D12 3.09627 -0.00028 -0.00006 -0.03553 -0.03559 3.06067 D13 -3.04996 0.00004 -0.00005 -0.03302 -0.03307 -3.08303 D14 1.07463 0.00019 -0.00005 -0.02791 -0.02796 1.04667 D15 -1.04716 -0.00023 -0.00005 -0.03658 -0.03664 -1.08379 D16 -0.95635 -0.00029 -0.00003 -0.04206 -0.04208 -0.99843 D17 -3.11495 -0.00014 -0.00003 -0.03694 -0.03697 3.13127 D18 1.04645 -0.00057 -0.00003 -0.04561 -0.04565 1.00080 D19 2.69488 -0.00067 -0.00009 -0.01815 -0.01824 2.67664 D20 0.61719 -0.00035 -0.00009 -0.01557 -0.01565 0.60154 D21 -1.49005 -0.00002 -0.00011 -0.00769 -0.00780 -1.49786 D22 1.90686 -0.00046 0.00001 -0.01307 -0.01307 1.89380 D23 -1.09354 -0.00034 -0.00002 0.00338 0.00336 -1.09018 D24 -0.22247 -0.00005 0.00000 -0.00581 -0.00581 -0.22828 D25 3.06030 0.00007 -0.00003 0.01065 0.01062 3.07093 D26 -2.31867 0.00033 0.00002 -0.00265 -0.00264 -2.32131 D27 0.96411 0.00044 -0.00002 0.01380 0.01379 0.97790 D28 -2.86597 0.00007 0.00003 -0.02105 -0.02100 -2.88698 D29 -0.85777 -0.00025 0.00003 -0.02573 -0.02570 -0.88347 D30 1.27385 -0.00037 0.00002 -0.02772 -0.02771 1.24614 D31 1.66981 -0.00016 0.00003 -0.01921 -0.01917 1.65063 D32 -0.42104 -0.00005 0.00002 -0.01660 -0.01657 -0.43760 D33 -2.54277 -0.00015 0.00003 -0.01877 -0.01874 -2.56151 D34 -1.32933 -0.00006 0.00000 -0.00273 -0.00273 -1.33206 D35 2.86301 0.00004 -0.00001 -0.00012 -0.00013 2.86289 D36 0.74128 -0.00006 0.00000 -0.00229 -0.00230 0.73898 D37 1.31409 -0.00046 -0.00052 -0.00752 -0.00804 1.30604 D38 -1.67808 0.00011 -0.00007 0.03266 0.03259 -1.64549 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.130161 0.001800 NO RMS Displacement 0.027673 0.001200 NO Predicted change in Energy=-2.390993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.397463 2.685132 -0.443046 2 6 0 1.217770 1.981220 -0.569579 3 1 0 1.397250 1.849877 -1.636111 4 1 0 2.113280 2.398715 -0.116962 5 6 0 0.885265 0.651068 0.080713 6 1 0 0.742426 0.773147 1.156410 7 6 0 -0.382956 0.032515 -0.543009 8 1 0 -0.188010 -0.132293 -1.603695 9 6 0 -1.599450 0.863287 -0.345295 10 1 0 -2.016657 1.379355 -1.197660 11 6 0 -2.125802 1.153823 1.011302 12 1 0 -1.749957 2.112352 1.390493 13 1 0 -1.830430 0.387906 1.727985 14 1 0 -3.213383 1.229957 1.012507 15 8 0 2.009726 -0.183876 -0.123590 16 8 0 2.084129 -1.162259 0.903341 17 1 0 1.381001 -1.776668 0.656092 18 8 0 -0.518686 -1.257245 0.077358 19 8 0 -1.448504 -2.027133 -0.669053 20 1 0 -2.274462 -1.865063 -0.203721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088304 0.000000 3 H 1.766531 1.089475 0.000000 4 H 1.769857 1.086785 1.766843 0.000000 5 C 2.156315 1.517480 2.155634 2.145079 0.000000 6 H 2.516534 2.159729 3.063709 2.478545 1.091984 7 C 2.766843 2.521999 2.768901 3.465777 1.542732 8 H 3.102865 2.740904 2.538326 3.729921 2.145416 9 C 2.704872 3.039212 3.408780 4.024182 2.529888 10 H 2.846484 3.349365 3.473960 4.389007 3.253582 11 C 3.290425 3.789887 4.461523 4.559885 3.191439 12 H 2.881206 3.558999 4.374258 4.156804 3.285615 13 H 3.867057 4.136299 4.885941 4.795834 3.187124 14 H 4.156246 4.764715 5.353263 5.569114 4.242908 15 O 3.306456 2.348136 2.607489 2.584674 1.415373 16 O 4.411352 3.577923 3.999198 3.704377 2.324252 17 H 4.699267 3.956088 4.290255 4.309021 2.543760 18 O 4.080746 3.731148 4.032492 4.508996 2.369124 19 O 5.065976 4.815164 4.905581 5.707822 3.630618 20 H 5.282114 5.208016 5.416087 6.118791 4.049160 6 7 8 9 10 6 H 0.000000 7 C 2.168651 0.000000 8 H 3.050200 1.090973 0.000000 9 C 2.783457 1.486315 2.137034 0.000000 10 H 3.677183 2.216196 2.407051 1.080238 0.000000 11 C 2.897016 2.590507 3.499620 1.483851 2.223127 12 H 2.839056 3.151641 4.055030 2.143776 2.703137 13 H 2.663587 2.716413 3.750766 2.139587 3.094682 14 H 3.984697 3.444534 4.225295 2.140760 2.517799 15 O 2.039691 2.438783 2.650173 3.764553 4.450739 16 O 2.368546 3.099343 3.536762 4.385281 5.262173 17 H 2.675753 2.796878 3.205059 4.105512 4.994092 18 O 2.622452 1.437623 2.049586 2.417301 3.289567 19 O 3.996757 2.322376 2.460248 2.912410 3.493763 20 H 4.232225 2.700688 3.052163 2.814175 3.403032 11 12 13 14 15 11 C 0.000000 12 H 1.097189 0.000000 13 H 1.089729 1.759003 0.000000 14 H 1.090244 1.750175 1.770175 0.000000 15 O 4.492216 4.658360 4.301402 5.529060 0.000000 16 O 4.806185 5.065631 4.290317 5.813627 1.420337 17 H 4.583843 5.046456 4.018410 5.502289 1.881538 18 O 3.044392 3.820280 2.674279 3.784452 2.754154 19 O 3.660711 4.633351 3.424044 4.068301 3.956575 20 H 3.257615 4.316996 3.000754 3.455421 4.602942 16 17 18 19 20 16 O 0.000000 17 H 0.965930 0.000000 18 O 2.732383 2.052691 0.000000 19 O 3.962314 3.134460 1.419302 0.000000 20 H 4.551575 3.756261 1.879148 0.961772 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.457724 2.676317 -0.434596 2 6 0 1.259747 1.954274 -0.575379 3 1 0 1.422559 1.824785 -1.644808 4 1 0 2.170410 2.348324 -0.132076 5 6 0 0.904649 0.628572 0.072050 6 1 0 0.778366 0.747899 1.150124 7 6 0 -0.385449 0.043133 -0.538629 8 1 0 -0.207882 -0.120204 -1.602590 9 6 0 -1.579662 0.900797 -0.320916 10 1 0 -1.995533 1.431183 -1.165105 11 6 0 -2.081834 1.195859 1.043847 12 1 0 -1.678987 2.143263 1.423271 13 1 0 -1.795295 0.419284 1.752603 14 1 0 -3.167244 1.297210 1.059408 15 8 0 2.006680 -0.231089 -0.151094 16 8 0 2.071321 -1.216681 0.869586 17 1 0 1.350995 -1.813206 0.628116 18 8 0 -0.543281 -1.246589 0.076567 19 8 0 -1.500177 -1.990486 -0.661934 20 1 0 -2.316161 -1.811900 -0.185190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8200290 1.3384387 0.9307070 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 507.8966358198 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 = 507.8847098947 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.001277 -0.000808 0.008849 Ang= -1.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.836948505 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0057 = 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 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 -0.000553710 0.000214281 0.000149030 2 6 -0.000118677 -0.000763420 -0.000160727 3 1 0.000133613 0.000032508 -0.000550952 4 1 0.000418905 0.000050739 0.000324110 5 6 -0.000336259 -0.000611188 0.001588275 6 1 -0.000175942 0.000226487 0.000575845 7 6 -0.000537647 -0.000958376 -0.000914831 8 1 -0.000093488 0.000117321 -0.000839739 9 6 0.000150673 0.000122634 -0.000068756 10 1 -0.000204129 0.000185577 -0.000459266 11 6 -0.000075772 -0.000089710 -0.000089164 12 1 0.000267994 0.000486799 0.000319703 13 1 0.000110691 -0.000382680 0.000410233 14 1 -0.000522465 0.000101483 -0.000019547 15 8 0.000861956 -0.000821753 -0.001359039 16 8 0.001151406 0.001447870 0.001715933 17 1 -0.001417093 -0.000140442 -0.001770491 18 8 0.000161905 0.000317565 0.001762679 19 8 0.001941674 -0.000516714 -0.001989162 20 1 -0.001163635 0.000981020 0.001375866 ------------------------------------------------------------------- Cartesian Forces: Max 0.001989162 RMS 0.000810378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982524 RMS 0.000642741 Search for a local minimum. Step number 5 out of a maximum of 98 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 3 2 4 5 DE= -9.93D-05 DEPred=-2.39D-04 R= 4.15D-01 Trust test= 4.15D-01 RLast= 1.41D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Eigenvalues --- 0.00261 0.00396 0.00560 0.00820 0.00846 Eigenvalues --- 0.00872 0.00918 0.00987 0.03007 0.04289 Eigenvalues --- 0.04853 0.05078 0.05635 0.05711 0.05843 Eigenvalues --- 0.07092 0.07229 0.07609 0.08136 0.15529 Eigenvalues --- 0.15825 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16025 0.16505 0.17672 0.18466 Eigenvalues --- 0.19634 0.20815 0.21799 0.24342 0.25508 Eigenvalues --- 0.27963 0.29683 0.32358 0.33003 0.33263 Eigenvalues --- 0.33941 0.34106 0.34129 0.34161 0.34238 Eigenvalues --- 0.34355 0.34856 0.35489 0.37489 0.37843 Eigenvalues --- 0.38762 0.41270 0.51850 0.53537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.78536131D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63905 0.36095 Iteration 1 RMS(Cart)= 0.02108230 RMS(Int)= 0.00021626 Iteration 2 RMS(Cart)= 0.00023357 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 0.00057 0.00022 0.00115 0.00138 2.05797 R2 2.05881 0.00056 -0.00006 0.00150 0.00144 2.06024 R3 2.05373 0.00050 -0.00002 0.00137 0.00135 2.05507 R4 2.86762 -0.00033 -0.00158 0.00179 0.00021 2.86783 R5 2.06355 0.00062 -0.00034 0.00179 0.00145 2.06501 R6 2.91534 0.00003 -0.00161 0.00315 0.00154 2.91688 R7 2.67467 0.00039 0.00064 0.00071 0.00135 2.67602 R8 2.06164 0.00078 -0.00039 0.00220 0.00181 2.06345 R9 2.80873 0.00047 -0.00284 0.00480 0.00196 2.81069 R10 2.71671 -0.00030 0.00158 -0.00125 0.00033 2.71704 R11 2.04135 0.00053 0.00000 0.00137 0.00137 2.04273 R12 2.80407 0.00067 -0.00107 0.00322 0.00214 2.80621 R13 2.07339 0.00063 -0.00016 0.00185 0.00168 2.07507 R14 2.05929 0.00057 0.00001 0.00142 0.00142 2.06071 R15 2.06026 0.00053 0.00013 0.00129 0.00142 2.06169 R16 2.68405 -0.00095 0.00287 -0.00334 -0.00047 2.68358 R17 1.82534 0.00157 0.00073 0.00174 0.00246 1.82781 R18 2.68209 -0.00044 0.00348 -0.00277 0.00071 2.68280 R19 1.81749 0.00183 0.00019 0.00280 0.00298 1.82047 A1 1.89227 0.00005 0.00065 -0.00041 0.00024 1.89251 A2 1.90096 0.00022 0.00075 -0.00047 0.00029 1.90124 A3 1.93047 -0.00030 -0.00101 -0.00011 -0.00112 1.92935 A4 1.89470 0.00003 0.00067 -0.00059 0.00007 1.89477 A5 1.92830 0.00026 0.00000 0.00146 0.00146 1.92976 A6 1.91645 -0.00025 -0.00100 0.00009 -0.00092 1.91553 A7 1.93137 0.00004 0.00057 -0.00039 0.00018 1.93154 A8 1.93727 -0.00001 -0.00202 0.00134 -0.00068 1.93659 A9 1.85579 -0.00018 -0.00158 -0.00021 -0.00178 1.85401 A10 1.91300 -0.00006 0.00148 -0.00115 0.00034 1.91333 A11 1.88816 0.00026 0.00217 0.00020 0.00236 1.89052 A12 1.93715 -0.00004 -0.00062 0.00022 -0.00039 1.93676 A13 1.88257 0.00033 0.00186 -0.00059 0.00127 1.88384 A14 1.97680 0.00010 -0.00028 -0.00027 -0.00055 1.97625 A15 1.83678 -0.00101 -0.00211 -0.00159 -0.00369 1.83309 A16 1.93908 -0.00030 0.00053 -0.00109 -0.00057 1.93852 A17 1.87642 0.00044 0.00129 0.00182 0.00310 1.87952 A18 1.94635 0.00043 -0.00126 0.00178 0.00052 1.94687 A19 2.06937 -0.00008 -0.00045 -0.00001 -0.00045 2.06892 A20 2.11927 0.00003 0.00109 -0.00068 0.00042 2.11969 A21 2.08386 0.00005 0.00013 -0.00021 -0.00007 2.08379 A22 1.94497 0.00008 0.00013 0.00046 0.00059 1.94557 A23 1.94712 0.00006 -0.00007 0.00044 0.00037 1.94749 A24 1.94823 -0.00003 -0.00124 0.00129 0.00005 1.94828 A25 1.86908 -0.00009 0.00071 -0.00132 -0.00061 1.86847 A26 1.85493 -0.00002 0.00046 -0.00075 -0.00029 1.85464 A27 1.89520 -0.00001 0.00011 -0.00030 -0.00019 1.89501 A28 1.92155 -0.00259 -0.00583 -0.00034 -0.00616 1.91539 A29 1.78744 -0.00298 -0.00906 -0.00193 -0.01099 1.77645 A30 1.89818 -0.00168 -0.00687 0.00334 -0.00353 1.89465 A31 1.78929 -0.00166 -0.00850 0.00311 -0.00539 1.78390 D1 -1.08412 0.00012 -0.00292 0.00315 0.00024 -1.08388 D2 1.04392 0.00007 -0.00203 0.00234 0.00032 1.04423 D3 -3.13065 -0.00010 -0.00489 0.00324 -0.00164 -3.13230 D4 3.10373 0.00008 -0.00308 0.00279 -0.00028 3.10344 D5 -1.05142 0.00003 -0.00219 0.00198 -0.00020 -1.05162 D6 1.05720 -0.00014 -0.00504 0.00288 -0.00217 1.05503 D7 1.01437 0.00004 -0.00327 0.00256 -0.00071 1.01367 D8 -3.14078 -0.00002 -0.00237 0.00175 -0.00063 -3.14140 D9 -1.03216 -0.00019 -0.00523 0.00265 -0.00259 -1.03475 D10 1.06144 -0.00003 0.01156 0.01235 0.02391 1.08535 D11 -1.09204 0.00004 0.00971 0.01437 0.02408 -1.06797 D12 3.06067 0.00013 0.01285 0.01340 0.02625 3.08692 D13 -3.08303 -0.00003 0.01194 0.01197 0.02390 -3.05913 D14 1.04667 0.00005 0.01009 0.01398 0.02408 1.07075 D15 -1.08379 0.00013 0.01322 0.01302 0.02624 -1.05755 D16 -0.99843 0.00023 0.01519 0.01162 0.02681 -0.97163 D17 3.13127 0.00030 0.01334 0.01363 0.02698 -3.12494 D18 1.00080 0.00039 0.01648 0.01267 0.02915 1.02995 D19 2.67664 0.00047 0.00658 0.00594 0.01253 2.68916 D20 0.60154 0.00040 0.00565 0.00641 0.01206 0.61360 D21 -1.49786 0.00033 0.00282 0.00756 0.01038 -1.48748 D22 1.89380 0.00037 0.00472 -0.00528 -0.00056 1.89324 D23 -1.09018 0.00037 -0.00121 0.00134 0.00013 -1.09005 D24 -0.22828 0.00010 0.00210 -0.00350 -0.00140 -0.22968 D25 3.07093 0.00009 -0.00383 0.00313 -0.00071 3.07022 D26 -2.32131 -0.00055 0.00095 -0.00626 -0.00530 -2.32661 D27 0.97790 -0.00055 -0.00498 0.00036 -0.00461 0.97328 D28 -2.88698 0.00004 0.00758 -0.00050 0.00708 -2.87990 D29 -0.88347 0.00013 0.00927 -0.00112 0.00815 -0.87532 D30 1.24614 0.00031 0.01000 -0.00017 0.00983 1.25598 D31 1.65063 -0.00008 0.00692 -0.01268 -0.00576 1.64487 D32 -0.43760 -0.00006 0.00598 -0.01161 -0.00564 -0.44324 D33 -2.56151 -0.00007 0.00676 -0.01246 -0.00570 -2.56720 D34 -1.33206 -0.00007 0.00099 -0.00602 -0.00503 -1.33710 D35 2.86289 -0.00005 0.00005 -0.00496 -0.00491 2.85798 D36 0.73898 -0.00006 0.00083 -0.00580 -0.00497 0.73401 D37 1.30604 0.00021 0.00290 -0.01499 -0.01209 1.29396 D38 -1.64549 0.00030 -0.01176 0.04367 0.03191 -1.61358 Item Value Threshold Converged? Maximum Force 0.002983 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.079931 0.001800 NO RMS Displacement 0.021084 0.001200 NO Predicted change in Energy=-7.920199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.380162 2.678641 -0.416699 2 6 0 1.206191 1.982617 -0.555325 3 1 0 1.380439 1.863062 -1.624884 4 1 0 2.101574 2.403171 -0.103579 5 6 0 0.888310 0.644391 0.085910 6 1 0 0.751368 0.756224 1.164266 7 6 0 -0.379746 0.021547 -0.535892 8 1 0 -0.182516 -0.155899 -1.595103 9 6 0 -1.595430 0.858348 -0.351242 10 1 0 -2.007966 1.366794 -1.211348 11 6 0 -2.126289 1.165836 1.001096 12 1 0 -1.744588 2.125491 1.374120 13 1 0 -1.840399 0.403975 1.727032 14 1 0 -3.213972 1.250680 0.996405 15 8 0 2.018611 -0.179264 -0.136164 16 8 0 2.093723 -1.173577 0.874952 17 1 0 1.382612 -1.774958 0.613794 18 8 0 -0.518010 -1.258940 0.103242 19 8 0 -1.439719 -2.039235 -0.643136 20 1 0 -2.274345 -1.845083 -0.202964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089032 0.000000 3 H 1.767890 1.090235 0.000000 4 H 1.771212 1.087498 1.768085 0.000000 5 C 2.156155 1.517590 2.157351 2.145046 0.000000 6 H 2.516532 2.160532 3.065971 2.478492 1.092754 7 C 2.766191 2.522175 2.770439 3.466407 1.543547 8 H 3.120875 2.753706 2.553413 3.740395 2.147775 9 C 2.687138 3.025675 3.389308 4.014431 2.530977 10 H 2.838232 3.337725 3.449432 4.380588 3.254713 11 C 3.252847 3.767625 4.436106 4.541600 3.193318 12 H 2.833296 3.528493 4.339203 4.129608 3.284097 13 H 3.834133 4.121041 4.872174 4.784044 3.193264 14 H 4.117491 4.741459 5.324921 5.549165 4.245622 15 O 3.306182 2.347222 2.606654 2.583973 1.416088 16 O 4.409562 3.577005 3.997390 3.708194 2.319615 17 H 4.679889 3.939204 4.271635 4.299801 2.525122 18 O 4.072050 3.730183 4.041958 4.507333 2.366581 19 O 5.061778 4.814960 4.913761 5.706738 3.626717 20 H 5.249396 5.185515 5.397188 6.099689 4.035259 6 7 8 9 10 6 H 0.000000 7 C 2.170185 0.000000 8 H 3.052577 1.091932 0.000000 9 C 2.795470 1.487353 2.138275 0.000000 10 H 3.691918 2.217437 2.407931 1.080965 0.000000 11 C 2.911240 2.592709 3.502212 1.484984 2.224700 12 H 2.854598 3.152383 4.057228 2.145873 2.707329 13 H 2.675452 2.720402 3.754813 2.141422 3.096640 14 H 3.999573 3.448411 4.228961 2.142371 2.518354 15 O 2.042586 2.439718 2.640835 3.766191 4.445181 16 O 2.368491 3.088179 3.509715 4.386584 5.256423 17 H 2.666152 2.766788 3.154394 4.090761 4.969684 18 O 2.607293 1.437796 2.052713 2.418739 3.292809 19 O 3.985242 2.319886 2.456371 2.916409 3.499543 20 H 4.217944 2.680420 3.027728 2.791317 3.376973 11 12 13 14 15 11 C 0.000000 12 H 1.098080 0.000000 13 H 1.090482 1.759928 0.000000 14 H 1.090997 1.751300 1.771278 0.000000 15 O 4.503649 4.664174 4.324769 5.541424 0.000000 16 O 4.826724 5.085828 4.323428 5.836385 1.420089 17 H 4.594634 5.056775 4.046585 5.516290 1.874345 18 O 3.045036 3.817591 2.674079 3.790006 2.767212 19 O 3.667064 4.637587 3.427465 4.081618 3.959364 20 H 3.246123 4.305031 2.995239 3.450381 4.605310 16 17 18 19 20 16 O 0.000000 17 H 0.967234 0.000000 18 O 2.724697 2.034527 0.000000 19 O 3.941976 3.100850 1.419679 0.000000 20 H 4.548938 3.747712 1.876709 0.963351 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.407132 2.677874 -0.408210 2 6 0 1.224272 1.973590 -0.557404 3 1 0 1.388304 1.857865 -1.628998 4 1 0 2.127951 2.381878 -0.110954 5 6 0 0.897020 0.635512 0.079410 6 1 0 0.770278 0.743059 1.159448 7 6 0 -0.382935 0.029946 -0.535036 8 1 0 -0.196474 -0.143973 -1.596780 9 6 0 -1.587761 0.879021 -0.335818 10 1 0 -2.001805 1.396559 -1.189754 11 6 0 -2.103953 1.185058 1.022513 12 1 0 -1.708628 2.138459 1.397380 13 1 0 -1.820445 0.416230 1.742010 14 1 0 -3.190637 1.281843 1.027367 15 8 0 2.016304 -0.199281 -0.156445 16 8 0 2.088864 -1.199761 0.848756 17 1 0 1.369033 -1.791903 0.590391 18 8 0 -0.529970 -1.252355 0.098479 19 8 0 -1.466378 -2.018490 -0.644262 20 1 0 -2.295131 -1.817562 -0.196109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8220915 1.3444397 0.9280844 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 508.0191216680 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 = 508.0071673308 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001083 0.000523 -0.006549 Ang= 0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837027159 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0057 = 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 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 -0.000050805 0.000033468 0.000031071 2 6 -0.000044842 -0.000224508 -0.000077982 3 1 0.000000148 0.000011664 -0.000038904 4 1 0.000051029 -0.000048895 0.000044762 5 6 0.000000580 0.000264981 0.000244319 6 1 -0.000062989 0.000036443 0.000045984 7 6 0.000114711 -0.000161710 -0.000149175 8 1 -0.000070247 0.000068973 -0.000060547 9 6 -0.000148099 -0.000182696 0.000162633 10 1 0.000027664 -0.000013389 -0.000053475 11 6 -0.000059310 -0.000049884 -0.000079189 12 1 0.000132991 0.000015061 0.000052923 13 1 0.000014604 -0.000065805 0.000029357 14 1 0.000008905 0.000054426 -0.000068607 15 8 0.000030001 0.000368245 -0.000602331 16 8 0.000259835 -0.000169424 0.000545935 17 1 -0.000212685 -0.000302230 -0.000045555 18 8 -0.000029011 0.000394446 0.000158337 19 8 0.000327009 -0.000191855 -0.000421346 20 1 -0.000289488 0.000162690 0.000281789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602331 RMS 0.000188875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689416 RMS 0.000120910 Search for a local minimum. Step number 6 out of a maximum of 98 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 3 2 4 5 6 DE= -7.87D-05 DEPred=-7.92D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 4.2426D-01 2.7318D-01 Trust test= 9.93D-01 RLast= 9.11D-02 DXMaxT set to 2.73D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00281 0.00394 0.00552 0.00783 0.00845 Eigenvalues --- 0.00871 0.00938 0.01036 0.03129 0.04314 Eigenvalues --- 0.04867 0.05080 0.05633 0.05713 0.05783 Eigenvalues --- 0.07086 0.07222 0.07584 0.08147 0.15752 Eigenvalues --- 0.15829 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16083 0.16528 0.17538 0.18556 Eigenvalues --- 0.19640 0.20942 0.21698 0.24835 0.25678 Eigenvalues --- 0.27841 0.29956 0.32602 0.33090 0.33222 Eigenvalues --- 0.33960 0.34078 0.34120 0.34158 0.34213 Eigenvalues --- 0.34272 0.34415 0.35158 0.37247 0.37755 Eigenvalues --- 0.40849 0.41069 0.51162 0.52156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.86566793D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90084 0.04578 0.05339 Iteration 1 RMS(Cart)= 0.00633633 RMS(Int)= 0.00002007 Iteration 2 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05797 0.00006 -0.00010 0.00038 0.00028 2.05825 R2 2.06024 0.00004 -0.00015 0.00037 0.00022 2.06046 R3 2.05507 0.00004 -0.00014 0.00036 0.00022 2.05529 R4 2.86783 -0.00019 -0.00025 -0.00034 -0.00059 2.86724 R5 2.06501 0.00006 -0.00019 0.00048 0.00029 2.06530 R6 2.91688 0.00002 -0.00039 0.00061 0.00022 2.91710 R7 2.67602 0.00014 -0.00004 0.00041 0.00037 2.67639 R8 2.06345 0.00003 -0.00024 0.00050 0.00027 2.06372 R9 2.81069 -0.00011 -0.00061 0.00053 -0.00009 2.81060 R10 2.71704 -0.00032 0.00020 -0.00106 -0.00086 2.71618 R11 2.04273 0.00003 -0.00014 0.00031 0.00018 2.04291 R12 2.80621 -0.00010 -0.00037 0.00027 -0.00010 2.80612 R13 2.07507 0.00008 -0.00019 0.00055 0.00036 2.07543 R14 2.06071 0.00007 -0.00014 0.00044 0.00030 2.06101 R15 2.06169 0.00000 -0.00012 0.00022 0.00010 2.06178 R16 2.68358 0.00069 0.00047 0.00094 0.00142 2.68500 R17 1.82781 0.00036 -0.00014 0.00094 0.00080 1.82861 R18 2.68280 0.00007 0.00044 -0.00042 0.00003 2.68283 R19 1.82047 0.00041 -0.00027 0.00123 0.00096 1.82143 A1 1.89251 0.00000 0.00007 0.00011 0.00019 1.89270 A2 1.90124 0.00005 0.00008 0.00010 0.00018 1.90143 A3 1.92935 -0.00001 -0.00004 -0.00010 -0.00014 1.92921 A4 1.89477 0.00003 0.00009 0.00000 0.00009 1.89486 A5 1.92976 0.00004 -0.00014 0.00059 0.00045 1.93020 A6 1.91553 -0.00011 -0.00006 -0.00070 -0.00076 1.91478 A7 1.93154 0.00003 0.00007 0.00030 0.00036 1.93191 A8 1.93659 -0.00006 -0.00023 -0.00046 -0.00069 1.93590 A9 1.85401 -0.00003 -0.00006 -0.00072 -0.00078 1.85323 A10 1.91333 0.00003 0.00019 0.00033 0.00052 1.91385 A11 1.89052 0.00003 0.00009 0.00081 0.00089 1.89142 A12 1.93676 0.00001 -0.00005 -0.00026 -0.00031 1.93645 A13 1.88384 0.00001 0.00015 0.00047 0.00062 1.88446 A14 1.97625 0.00005 0.00001 -0.00021 -0.00019 1.97606 A15 1.83309 -0.00001 0.00005 -0.00065 -0.00059 1.83250 A16 1.93852 -0.00002 0.00013 -0.00024 -0.00011 1.93841 A17 1.87952 0.00008 -0.00012 0.00140 0.00128 1.88081 A18 1.94687 -0.00010 -0.00024 -0.00068 -0.00092 1.94595 A19 2.06892 -0.00003 -0.00002 -0.00045 -0.00047 2.06845 A20 2.11969 -0.00009 0.00012 -0.00063 -0.00052 2.11917 A21 2.08379 0.00011 0.00003 0.00032 0.00035 2.08413 A22 1.94557 -0.00003 -0.00004 -0.00015 -0.00019 1.94538 A23 1.94749 -0.00001 -0.00005 -0.00005 -0.00010 1.94739 A24 1.94828 -0.00006 -0.00019 0.00001 -0.00017 1.94811 A25 1.86847 -0.00001 0.00017 -0.00050 -0.00033 1.86814 A26 1.85464 0.00006 0.00010 0.00030 0.00040 1.85504 A27 1.89501 0.00006 0.00004 0.00038 0.00042 1.89543 A28 1.91539 0.00007 -0.00025 0.00000 -0.00026 1.91513 A29 1.77645 0.00018 -0.00025 0.00038 0.00013 1.77658 A30 1.89465 -0.00016 -0.00067 -0.00014 -0.00081 1.89384 A31 1.78390 -0.00025 -0.00072 -0.00105 -0.00177 1.78213 D1 -1.08388 0.00003 -0.00045 0.00308 0.00262 -1.08126 D2 1.04423 0.00005 -0.00033 0.00339 0.00306 1.04730 D3 -3.13230 0.00000 -0.00056 0.00238 0.00182 -3.13048 D4 3.10344 0.00000 -0.00043 0.00262 0.00219 3.10564 D5 -1.05162 0.00002 -0.00030 0.00293 0.00263 -1.04899 D6 1.05503 -0.00003 -0.00053 0.00192 0.00138 1.05642 D7 1.01367 0.00001 -0.00041 0.00269 0.00228 1.01594 D8 -3.14140 0.00003 -0.00029 0.00300 0.00271 -3.13869 D9 -1.03475 -0.00002 -0.00052 0.00199 0.00147 -1.03328 D10 1.08535 -0.00008 -0.00066 -0.00613 -0.00679 1.07856 D11 -1.06797 -0.00010 -0.00095 -0.00603 -0.00698 -1.07494 D12 3.08692 0.00001 -0.00070 -0.00463 -0.00533 3.08159 D13 -3.05913 -0.00006 -0.00061 -0.00583 -0.00644 -3.06556 D14 1.07075 -0.00008 -0.00089 -0.00573 -0.00663 1.06412 D15 -1.05755 0.00003 -0.00065 -0.00433 -0.00498 -1.06253 D16 -0.97163 0.00000 -0.00041 -0.00478 -0.00519 -0.97682 D17 -3.12494 -0.00002 -0.00070 -0.00468 -0.00538 -3.13032 D18 1.02995 0.00009 -0.00045 -0.00328 -0.00373 1.02622 D19 2.68916 -0.00001 -0.00027 -0.00246 -0.00273 2.68643 D20 0.61360 -0.00005 -0.00036 -0.00284 -0.00320 0.61040 D21 -1.48748 -0.00011 -0.00061 -0.00361 -0.00422 -1.49170 D22 1.89324 -0.00001 0.00075 -0.00519 -0.00444 1.88879 D23 -1.09005 0.00002 -0.00019 0.00029 0.00010 -1.08995 D24 -0.22968 -0.00005 0.00045 -0.00549 -0.00504 -0.23472 D25 3.07022 -0.00001 -0.00050 0.00000 -0.00049 3.06972 D26 -2.32661 -0.00007 0.00067 -0.00664 -0.00597 -2.33259 D27 0.97328 -0.00003 -0.00028 -0.00115 -0.00143 0.97185 D28 -2.87990 0.00000 0.00042 0.00086 0.00128 -2.87862 D29 -0.87532 0.00004 0.00056 0.00171 0.00227 -0.87305 D30 1.25598 0.00001 0.00050 0.00192 0.00242 1.25840 D31 1.64487 -0.00011 0.00159 -0.01192 -0.01032 1.63455 D32 -0.44324 -0.00007 0.00144 -0.01115 -0.00971 -0.45295 D33 -2.56720 -0.00009 0.00157 -0.01162 -0.01005 -2.57726 D34 -1.33710 -0.00006 0.00064 -0.00631 -0.00567 -1.34276 D35 2.85798 -0.00002 0.00049 -0.00555 -0.00505 2.85292 D36 0.73401 -0.00004 0.00062 -0.00602 -0.00540 0.72861 D37 1.29396 0.00008 0.00163 0.00744 0.00907 1.30303 D38 -1.61358 -0.00001 -0.00490 0.00750 0.00259 -1.61099 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.020393 0.001800 NO RMS Displacement 0.006339 0.001200 NO Predicted change in Energy=-5.705003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.382967 2.679760 -0.423085 2 6 0 1.207416 1.981327 -0.560147 3 1 0 1.381125 1.858294 -1.629516 4 1 0 2.104087 2.400754 -0.109629 5 6 0 0.886872 0.646226 0.085516 6 1 0 0.748277 0.761948 1.163406 7 6 0 -0.380832 0.023146 -0.537060 8 1 0 -0.184475 -0.152140 -1.596938 9 6 0 -1.597268 0.858183 -0.349762 10 1 0 -2.008127 1.371335 -1.207992 11 6 0 -2.126964 1.161706 1.003870 12 1 0 -1.737542 2.116031 1.383088 13 1 0 -1.847548 0.393183 1.725534 14 1 0 -3.213978 1.255299 0.998479 15 8 0 2.016680 -0.179352 -0.133149 16 8 0 2.091982 -1.168527 0.884025 17 1 0 1.385538 -1.775708 0.622050 18 8 0 -0.517691 -1.257431 0.101177 19 8 0 -1.437548 -2.037994 -0.647232 20 1 0 -2.272958 -1.842222 -0.208154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089179 0.000000 3 H 1.768220 1.090349 0.000000 4 H 1.771540 1.087615 1.768332 0.000000 5 C 2.155889 1.517276 2.157483 2.144310 0.000000 6 H 2.515632 2.160631 3.066412 2.478815 1.092907 7 C 2.766582 2.521416 2.768704 3.465623 1.543665 8 H 3.117624 2.750268 2.548334 3.737228 2.148447 9 C 2.691626 3.028525 3.392465 4.017116 2.530878 10 H 2.836438 3.336391 3.449904 4.379088 3.252685 11 C 3.261969 3.773065 4.441469 4.547188 3.192538 12 H 2.841937 3.530876 4.343765 4.131269 3.275907 13 H 3.849700 4.132716 4.881315 4.797248 3.198553 14 H 4.121643 4.743960 5.327751 5.551738 4.245166 15 O 3.305693 2.346438 2.606731 2.581694 1.416284 16 O 4.408921 3.576265 3.998106 3.705032 2.320180 17 H 4.684938 3.942668 4.274990 4.300523 2.530276 18 O 4.072777 3.728659 4.038384 4.505606 2.365788 19 O 5.061790 4.812313 4.908244 5.703918 3.625587 20 H 5.248661 5.182318 5.391327 6.096809 4.032758 6 7 8 9 10 6 H 0.000000 7 C 2.170783 0.000000 8 H 3.053700 1.092073 0.000000 9 C 2.792941 1.487308 2.138266 0.000000 10 H 3.686820 2.217173 2.407895 1.081059 0.000000 11 C 2.907279 2.592251 3.501951 1.484933 2.224950 12 H 2.839207 3.147666 4.054278 2.145840 2.709517 13 H 2.681470 2.721675 3.755264 2.141429 3.096472 14 H 3.996255 3.450043 4.230243 2.142243 2.517152 15 O 2.043514 2.439716 2.643578 3.766168 4.445108 16 O 2.368614 3.091015 3.517169 4.386383 5.257217 17 H 2.671866 2.774792 3.166200 4.096209 4.976936 18 O 2.609387 1.437343 2.053362 2.417572 3.293287 19 O 3.986968 2.318854 2.455317 2.915792 3.501934 20 H 4.217907 2.677296 3.024377 2.787255 3.375909 11 12 13 14 15 11 C 0.000000 12 H 1.098268 0.000000 13 H 1.090642 1.759993 0.000000 14 H 1.091049 1.751756 1.771717 0.000000 15 O 4.501226 4.654239 4.326056 5.540631 0.000000 16 O 4.821188 5.069777 4.320529 5.834487 1.420838 17 H 4.594764 5.047617 4.046555 5.521254 1.875371 18 O 3.042506 3.809407 2.670502 3.793274 2.764092 19 O 3.665995 4.633371 3.421804 4.087768 3.956074 20 H 3.242514 4.299592 2.986161 3.454868 4.601277 16 17 18 19 20 16 O 0.000000 17 H 0.967659 0.000000 18 O 2.726014 2.040147 0.000000 19 O 3.944402 3.106394 1.419694 0.000000 20 H 4.549662 3.752100 1.875800 0.963860 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.415154 2.677945 -0.413120 2 6 0 1.229185 1.969791 -0.562056 3 1 0 1.391482 1.851185 -1.633716 4 1 0 2.135310 2.374790 -0.117288 5 6 0 0.897277 0.634946 0.078375 6 1 0 0.770073 0.745736 1.158186 7 6 0 -0.384050 0.032178 -0.536256 8 1 0 -0.199699 -0.139027 -1.598954 9 6 0 -1.587787 0.881672 -0.332632 10 1 0 -1.999798 1.405421 -1.183880 11 6 0 -2.101082 1.183577 1.027664 12 1 0 -1.695857 2.130414 1.409090 13 1 0 -1.825060 0.407032 1.742009 14 1 0 -3.186794 1.291231 1.032887 15 8 0 2.014232 -0.203776 -0.155756 16 8 0 2.086010 -1.200155 0.854619 17 1 0 1.369380 -1.796519 0.595478 18 8 0 -0.531657 -1.250474 0.095386 19 8 0 -1.468377 -2.014418 -0.649247 20 1 0 -2.297121 -1.810610 -0.201282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8223237 1.3433457 0.9292884 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 508.0341824831 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 = 508.0222276985 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000316 -0.000022 0.000787 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837033379 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0057 = 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 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 0.000014627 0.000003315 -0.000004121 2 6 -0.000010821 0.000050245 -0.000004440 3 1 -0.000012475 0.000002904 0.000052072 4 1 -0.000022341 0.000003731 -0.000018999 5 6 0.000021887 0.000157706 -0.000027374 6 1 0.000013976 -0.000047172 -0.000098348 7 6 0.000191233 -0.000137826 0.000156442 8 1 -0.000027353 -0.000016495 0.000072233 9 6 -0.000107933 0.000007974 0.000015255 10 1 -0.000000323 -0.000030518 0.000011216 11 6 -0.000125826 -0.000008700 -0.000035107 12 1 0.000084720 -0.000060407 0.000033177 13 1 -0.000006838 0.000005954 -0.000019956 14 1 0.000093168 0.000048000 -0.000038429 15 8 -0.000030946 0.000036380 -0.000073032 16 8 -0.000047753 -0.000184059 0.000088171 17 1 0.000049483 0.000112554 0.000012617 18 8 0.000136764 0.000210713 -0.000069069 19 8 -0.000230807 -0.000064868 0.000039940 20 1 0.000017557 -0.000089431 -0.000092247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230807 RMS 0.000081315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251330 RMS 0.000058830 Search for a local minimum. Step number 7 out of a maximum of 98 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 3 2 4 5 6 7 DE= -6.22D-06 DEPred=-5.71D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 4.5944D-01 9.3773D-02 Trust test= 1.09D+00 RLast= 3.13D-02 DXMaxT set to 2.73D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00299 0.00334 0.00432 0.00603 0.00845 Eigenvalues --- 0.00873 0.00937 0.01161 0.03133 0.04323 Eigenvalues --- 0.04913 0.05198 0.05636 0.05719 0.06047 Eigenvalues --- 0.07073 0.07212 0.07568 0.08136 0.15729 Eigenvalues --- 0.15804 0.15945 0.16000 0.16000 0.16002 Eigenvalues --- 0.16038 0.16191 0.17438 0.17717 0.18565 Eigenvalues --- 0.19835 0.21143 0.21804 0.24698 0.25760 Eigenvalues --- 0.27869 0.30098 0.32602 0.33039 0.33287 Eigenvalues --- 0.33925 0.34102 0.34134 0.34162 0.34239 Eigenvalues --- 0.34366 0.35012 0.35839 0.37281 0.39183 Eigenvalues --- 0.40592 0.41201 0.52038 0.55734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.89059803D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21329 -0.14185 -0.04721 -0.02424 Iteration 1 RMS(Cart)= 0.00666180 RMS(Int)= 0.00005333 Iteration 2 RMS(Cart)= 0.00005535 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05825 -0.00001 0.00014 0.00008 0.00022 2.05847 R2 2.06046 -0.00005 0.00015 -0.00010 0.00005 2.06051 R3 2.05529 -0.00002 0.00015 0.00000 0.00014 2.05544 R4 2.86724 0.00004 -0.00001 -0.00015 -0.00016 2.86708 R5 2.06530 -0.00010 0.00019 -0.00022 -0.00003 2.06526 R6 2.91710 0.00001 0.00027 0.00005 0.00031 2.91742 R7 2.67639 -0.00001 0.00013 0.00006 0.00019 2.67658 R8 2.06372 -0.00007 0.00021 -0.00011 0.00010 2.06382 R9 2.81060 0.00003 0.00031 0.00011 0.00042 2.81103 R10 2.71618 -0.00010 -0.00027 -0.00086 -0.00112 2.71506 R11 2.04291 -0.00002 0.00014 -0.00001 0.00012 2.04303 R12 2.80612 -0.00008 0.00020 -0.00032 -0.00011 2.80601 R13 2.07543 -0.00001 0.00021 0.00011 0.00032 2.07574 R14 2.06101 -0.00002 0.00017 0.00006 0.00023 2.06124 R15 2.06178 -0.00009 0.00011 -0.00029 -0.00018 2.06161 R16 2.68500 0.00012 0.00008 0.00075 0.00082 2.68582 R17 1.82861 -0.00011 0.00030 0.00008 0.00038 1.82899 R18 2.68283 0.00025 -0.00018 0.00049 0.00032 2.68315 R19 1.82143 -0.00008 0.00041 0.00023 0.00064 1.82207 A1 1.89270 0.00000 0.00001 0.00002 0.00004 1.89273 A2 1.90143 -0.00002 0.00001 -0.00002 -0.00001 1.90141 A3 1.92921 0.00001 -0.00004 0.00005 0.00000 1.92921 A4 1.89486 0.00000 -0.00002 0.00001 -0.00001 1.89485 A5 1.93020 -0.00001 0.00020 0.00011 0.00031 1.93052 A6 1.91478 0.00002 -0.00016 -0.00017 -0.00033 1.91445 A7 1.93191 -0.00001 0.00005 0.00023 0.00028 1.93219 A8 1.93590 0.00002 -0.00006 0.00010 0.00004 1.93594 A9 1.85323 0.00008 -0.00019 0.00062 0.00043 1.85366 A10 1.91385 0.00000 0.00004 -0.00028 -0.00024 1.91361 A11 1.89142 -0.00001 0.00021 0.00000 0.00022 1.89163 A12 1.93645 -0.00007 -0.00005 -0.00065 -0.00071 1.93575 A13 1.88446 0.00000 0.00010 0.00020 0.00030 1.88477 A14 1.97606 -0.00009 -0.00006 -0.00054 -0.00060 1.97546 A15 1.83250 0.00011 -0.00025 0.00053 0.00028 1.83278 A16 1.93841 0.00002 -0.00010 -0.00032 -0.00042 1.93799 A17 1.88081 -0.00004 0.00041 0.00041 0.00082 1.88162 A18 1.94595 -0.00001 -0.00007 -0.00019 -0.00026 1.94569 A19 2.06845 0.00000 -0.00010 -0.00043 -0.00054 2.06791 A20 2.11917 -0.00004 -0.00015 -0.00066 -0.00083 2.11835 A21 2.08413 0.00004 0.00006 0.00020 0.00025 2.08439 A22 1.94538 -0.00001 -0.00001 -0.00029 -0.00030 1.94508 A23 1.94739 -0.00001 0.00001 -0.00019 -0.00018 1.94721 A24 1.94811 -0.00002 0.00005 -0.00004 0.00001 1.94812 A25 1.86814 -0.00003 -0.00016 -0.00065 -0.00081 1.86733 A26 1.85504 0.00003 0.00003 0.00057 0.00060 1.85564 A27 1.89543 0.00004 0.00007 0.00063 0.00070 1.89613 A28 1.91513 -0.00007 -0.00010 -0.00042 -0.00052 1.91461 A29 1.77658 -0.00008 -0.00015 -0.00055 -0.00069 1.77589 A30 1.89384 0.00015 0.00004 0.00051 0.00055 1.89439 A31 1.78213 0.00019 -0.00019 0.00075 0.00056 1.78268 D1 -1.08126 0.00001 0.00077 0.00162 0.00240 -1.07886 D2 1.04730 0.00001 0.00081 0.00150 0.00231 1.04961 D3 -3.13048 -0.00002 0.00060 0.00115 0.00174 -3.12873 D4 3.10564 0.00001 0.00065 0.00149 0.00215 3.10778 D5 -1.04899 0.00001 0.00069 0.00137 0.00206 -1.04693 D6 1.05642 -0.00001 0.00048 0.00102 0.00149 1.05791 D7 1.01594 0.00001 0.00065 0.00152 0.00217 1.01812 D8 -3.13869 0.00001 0.00069 0.00139 0.00209 -3.13660 D9 -1.03328 -0.00001 0.00048 0.00104 0.00152 -1.03176 D10 1.07856 0.00002 -0.00052 0.00117 0.00065 1.07921 D11 -1.07494 0.00004 -0.00042 0.00179 0.00137 -1.07358 D12 3.08159 0.00003 -0.00012 0.00197 0.00185 3.08344 D13 -3.06556 0.00001 -0.00047 0.00134 0.00087 -3.06470 D14 1.06412 0.00004 -0.00037 0.00196 0.00158 1.06570 D15 -1.06253 0.00002 -0.00008 0.00214 0.00207 -1.06046 D16 -0.97682 -0.00005 -0.00021 0.00075 0.00054 -0.97628 D17 -3.13032 -0.00002 -0.00012 0.00137 0.00125 -3.12906 D18 1.02622 -0.00004 0.00018 0.00156 0.00174 1.02795 D19 2.68643 0.00000 -0.00013 0.00072 0.00059 2.68702 D20 0.61040 -0.00002 -0.00020 0.00012 -0.00008 0.61032 D21 -1.49170 0.00004 -0.00035 0.00085 0.00051 -1.49119 D22 1.88879 -0.00007 -0.00130 -0.00695 -0.00825 1.88054 D23 -1.08995 -0.00004 0.00011 -0.00073 -0.00062 -1.09057 D24 -0.23472 -0.00003 -0.00132 -0.00660 -0.00791 -0.24263 D25 3.06972 0.00000 0.00010 -0.00037 -0.00027 3.06945 D26 -2.33259 0.00001 -0.00172 -0.00677 -0.00848 -2.34107 D27 0.97185 0.00004 -0.00030 -0.00055 -0.00085 0.97100 D28 -2.87862 -0.00003 0.00027 -0.00012 0.00015 -2.87847 D29 -0.87305 0.00001 0.00044 0.00055 0.00099 -0.87205 D30 1.25840 0.00000 0.00055 0.00031 0.00085 1.25925 D31 1.63455 -0.00010 -0.00308 -0.01565 -0.01872 1.61583 D32 -0.45295 -0.00005 -0.00288 -0.01449 -0.01737 -0.47032 D33 -2.57726 -0.00007 -0.00301 -0.01515 -0.01816 -2.59541 D34 -1.34276 -0.00007 -0.00163 -0.00931 -0.01094 -1.35371 D35 2.85292 -0.00002 -0.00143 -0.00816 -0.00959 2.84333 D36 0.72861 -0.00004 -0.00156 -0.00881 -0.01038 0.71824 D37 1.30303 -0.00006 0.00088 -0.00256 -0.00169 1.30134 D38 -1.61099 -0.00002 0.00362 -0.00222 0.00140 -1.60959 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.030982 0.001800 NO RMS Displacement 0.006663 0.001200 NO Predicted change in Energy=-3.496349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.380512 2.680339 -0.421712 2 6 0 1.205063 1.982229 -0.560723 3 1 0 1.376770 1.859738 -1.630505 4 1 0 2.102497 2.401847 -0.111719 5 6 0 0.886578 0.646950 0.085400 6 1 0 0.747872 0.762537 1.163272 7 6 0 -0.380466 0.021719 -0.536773 8 1 0 -0.184124 -0.154397 -1.596569 9 6 0 -1.597439 0.856642 -0.350669 10 1 0 -2.003536 1.374490 -1.208426 11 6 0 -2.126874 1.160480 1.002930 12 1 0 -1.722713 2.105950 1.389327 13 1 0 -1.861663 0.383375 1.720937 14 1 0 -3.212112 1.271693 0.994425 15 8 0 2.017036 -0.177827 -0.133579 16 8 0 2.092681 -1.167067 0.884114 17 1 0 1.385217 -1.773527 0.622472 18 8 0 -0.517024 -1.257306 0.103303 19 8 0 -1.435834 -2.040384 -0.644082 20 1 0 -2.272429 -1.843664 -0.206944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089297 0.000000 3 H 1.768361 1.090377 0.000000 4 H 1.771691 1.087691 1.768410 0.000000 5 C 2.155907 1.517193 2.157654 2.144056 0.000000 6 H 2.514973 2.160747 3.066685 2.479505 1.092890 7 C 2.767776 2.521522 2.768111 3.465658 1.543831 8 H 3.120070 2.750997 2.548388 3.737351 2.148856 9 C 2.691320 3.027389 3.389704 4.016750 2.530705 10 H 2.829814 3.329260 3.440943 4.372384 3.249009 11 C 3.259841 3.771218 4.438408 4.546539 3.191625 12 H 2.834314 3.519925 4.334374 4.119821 3.261488 13 H 3.859318 4.143322 4.888687 4.811177 3.208939 14 H 4.110557 4.736537 5.319201 5.544897 4.244514 15 O 3.306107 2.346826 2.608141 2.581181 1.416384 16 O 4.408996 3.576798 3.999674 3.705257 2.320192 17 H 4.683661 3.941840 4.275113 4.299683 2.528992 18 O 4.072623 3.728417 4.038379 4.505277 2.365716 19 O 5.062982 4.812764 4.908637 5.704087 3.625949 20 H 5.248887 5.182235 5.390580 6.096999 4.033355 6 7 8 9 10 6 H 0.000000 7 C 2.170740 0.000000 8 H 3.053868 1.092125 0.000000 9 C 2.793091 1.487532 2.138207 0.000000 10 H 3.683706 2.217084 2.407990 1.081124 0.000000 11 C 2.906585 2.591795 3.501511 1.484874 2.225109 12 H 2.821285 3.139347 4.048704 2.145705 2.713340 13 H 2.695261 2.724333 3.756220 2.141343 3.095740 14 H 3.996152 3.453291 4.232695 2.142130 2.514712 15 O 2.043743 2.439344 2.643103 3.765857 4.441845 16 O 2.368505 3.090080 3.516125 4.386009 5.255211 17 H 2.670261 2.772075 3.163630 4.094024 4.974520 18 O 2.608307 1.436750 2.053483 2.417057 3.294951 19 O 3.986411 2.318962 2.455800 2.916328 3.507440 20 H 4.218056 2.677305 3.024185 2.787099 3.381092 11 12 13 14 15 11 C 0.000000 12 H 1.098436 0.000000 13 H 1.090762 1.759697 0.000000 14 H 1.090955 1.752211 1.772185 0.000000 15 O 4.500523 4.639030 4.335722 5.542337 0.000000 16 O 4.820398 5.052239 4.329086 5.839569 1.421274 17 H 4.592159 5.029675 4.049825 5.526948 1.875384 18 O 3.040828 3.797240 2.667701 3.801768 2.764570 19 O 3.665476 4.627001 3.413101 4.099967 3.956266 20 H 3.241891 4.295313 2.974081 3.468680 4.602163 16 17 18 19 20 16 O 0.000000 17 H 0.967861 0.000000 18 O 2.725504 2.038269 0.000000 19 O 3.943157 3.103821 1.419862 0.000000 20 H 4.549987 3.751163 1.876570 0.964199 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.415485 2.678607 -0.409415 2 6 0 1.228879 1.970062 -0.560811 3 1 0 1.389263 1.852873 -1.632942 4 1 0 2.136099 2.373865 -0.117001 5 6 0 0.897484 0.634756 0.078728 6 1 0 0.770072 0.744523 1.158602 7 6 0 -0.383731 0.031774 -0.536343 8 1 0 -0.199378 -0.139451 -1.599091 9 6 0 -1.587150 0.882258 -0.333340 10 1 0 -1.993605 1.411878 -1.183708 11 6 0 -2.100127 1.183730 1.027109 12 1 0 -1.679292 2.120661 1.416494 13 1 0 -1.839430 0.397858 1.737182 14 1 0 -3.183730 1.310152 1.029216 15 8 0 2.014249 -0.204139 -0.156294 16 8 0 2.085114 -1.201626 0.853666 17 1 0 1.366893 -1.796247 0.594166 18 8 0 -0.532489 -1.249784 0.095899 19 8 0 -1.468854 -2.014560 -0.648645 20 1 0 -2.298658 -1.809317 -0.202572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8222157 1.3441260 0.9294075 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 508.0628412224 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 = 508.0508765471 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000184 0.000017 0.000262 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837038541 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0057 = 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 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 0.000077623 -0.000048280 -0.000016989 2 6 0.000024078 0.000123978 0.000029945 3 1 -0.000017895 -0.000004922 0.000075585 4 1 -0.000063327 0.000007781 -0.000046256 5 6 -0.000010063 -0.000044803 -0.000171636 6 1 0.000042698 -0.000037302 -0.000094551 7 6 -0.000024763 0.000160115 0.000093649 8 1 0.000026551 -0.000050723 0.000112359 9 6 -0.000021910 0.000058588 -0.000050479 10 1 -0.000019674 -0.000065986 0.000044337 11 6 -0.000151350 0.000019635 -0.000018986 12 1 0.000045111 -0.000097136 0.000028710 13 1 -0.000021526 0.000047054 -0.000029899 14 1 0.000127289 0.000028423 -0.000013508 15 8 -0.000033412 -0.000008494 0.000169643 16 8 -0.000182188 -0.000144155 -0.000172140 17 1 0.000201866 0.000176212 0.000111403 18 8 0.000084515 -0.000083720 -0.000010802 19 8 -0.000410806 0.000061584 0.000152279 20 1 0.000327184 -0.000097851 -0.000192663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410806 RMS 0.000112829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000391576 RMS 0.000067880 Search for a local minimum. Step number 8 out of a maximum of 98 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 3 2 4 5 6 7 8 DE= -5.16D-06 DEPred=-3.50D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 4.5944D-01 1.1913D-01 Trust test= 1.48D+00 RLast= 3.97D-02 DXMaxT set to 2.73D-01 ITU= 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00139 0.00304 0.00408 0.00602 0.00847 Eigenvalues --- 0.00901 0.00938 0.01156 0.03134 0.04328 Eigenvalues --- 0.04904 0.05234 0.05636 0.05720 0.06439 Eigenvalues --- 0.07043 0.07196 0.07769 0.08239 0.15757 Eigenvalues --- 0.15788 0.15989 0.16000 0.16001 0.16022 Eigenvalues --- 0.16063 0.16459 0.17453 0.17595 0.18825 Eigenvalues --- 0.19875 0.20880 0.21917 0.24711 0.27260 Eigenvalues --- 0.27913 0.30117 0.32606 0.33144 0.33296 Eigenvalues --- 0.33914 0.34119 0.34135 0.34163 0.34325 Eigenvalues --- 0.34364 0.35007 0.36373 0.37997 0.39252 Eigenvalues --- 0.40918 0.41180 0.52028 0.66532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.20239264D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89251 -0.76765 -0.11462 0.00807 -0.01831 Iteration 1 RMS(Cart)= 0.01163682 RMS(Int)= 0.00016379 Iteration 2 RMS(Cart)= 0.00016970 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 -0.00009 0.00024 -0.00026 -0.00003 2.05844 R2 2.06051 -0.00008 0.00009 -0.00017 -0.00008 2.06043 R3 2.05544 -0.00007 0.00017 -0.00016 0.00001 2.05545 R4 2.86708 0.00005 -0.00013 -0.00001 -0.00014 2.86694 R5 2.06526 -0.00010 0.00004 -0.00019 -0.00015 2.06511 R6 2.91742 0.00000 0.00041 0.00007 0.00047 2.91789 R7 2.67658 -0.00004 0.00020 -0.00007 0.00013 2.67671 R8 2.06382 -0.00010 0.00016 -0.00016 0.00000 2.06381 R9 2.81103 0.00002 0.00053 0.00030 0.00084 2.81186 R10 2.71506 0.00008 -0.00118 -0.00021 -0.00139 2.71367 R11 2.04303 -0.00006 0.00015 -0.00013 0.00001 2.04304 R12 2.80601 -0.00003 -0.00003 -0.00001 -0.00005 2.80596 R13 2.07574 -0.00006 0.00035 -0.00003 0.00032 2.07607 R14 2.06124 -0.00006 0.00025 -0.00007 0.00019 2.06143 R15 2.06161 -0.00012 -0.00014 -0.00047 -0.00061 2.06100 R16 2.68582 -0.00006 0.00076 -0.00024 0.00052 2.68634 R17 1.82899 -0.00029 0.00043 -0.00045 -0.00002 1.82898 R18 2.68315 0.00010 0.00012 -0.00022 -0.00010 2.68305 R19 1.82207 -0.00039 0.00071 -0.00067 0.00004 1.82212 A1 1.89273 0.00000 0.00002 -0.00004 -0.00002 1.89271 A2 1.90141 -0.00003 -0.00002 -0.00013 -0.00015 1.90126 A3 1.92921 0.00001 0.00003 -0.00003 0.00000 1.92921 A4 1.89485 -0.00001 -0.00003 0.00000 -0.00003 1.89483 A5 1.93052 -0.00003 0.00035 -0.00007 0.00027 1.93079 A6 1.91445 0.00006 -0.00035 0.00027 -0.00008 1.91437 A7 1.93219 -0.00001 0.00027 -0.00025 0.00002 1.93221 A8 1.93594 0.00000 0.00005 0.00009 0.00014 1.93608 A9 1.85366 0.00001 0.00035 -0.00001 0.00034 1.85401 A10 1.91361 -0.00001 -0.00022 -0.00013 -0.00035 1.91326 A11 1.89163 -0.00004 0.00022 -0.00041 -0.00019 1.89144 A12 1.93575 0.00004 -0.00064 0.00070 0.00006 1.93580 A13 1.88477 -0.00004 0.00027 -0.00063 -0.00037 1.88440 A14 1.97546 -0.00003 -0.00055 0.00014 -0.00041 1.97505 A15 1.83278 0.00008 0.00024 0.00033 0.00057 1.83335 A16 1.93799 0.00003 -0.00042 0.00004 -0.00038 1.93761 A17 1.88162 -0.00007 0.00086 -0.00052 0.00033 1.88196 A18 1.94569 0.00002 -0.00028 0.00060 0.00032 1.94600 A19 2.06791 0.00000 -0.00052 -0.00019 -0.00074 2.06717 A20 2.11835 0.00000 -0.00085 -0.00030 -0.00117 2.11717 A21 2.08439 0.00000 0.00026 0.00010 0.00033 2.08472 A22 1.94508 0.00001 -0.00029 -0.00004 -0.00033 1.94475 A23 1.94721 0.00001 -0.00017 -0.00002 -0.00019 1.94703 A24 1.94812 0.00000 0.00005 0.00018 0.00024 1.94836 A25 1.86733 -0.00004 -0.00081 -0.00098 -0.00179 1.86555 A26 1.85564 0.00002 0.00056 0.00045 0.00101 1.85666 A27 1.89613 0.00001 0.00067 0.00039 0.00106 1.89719 A28 1.91461 0.00009 -0.00027 0.00029 0.00003 1.91464 A29 1.77589 0.00005 -0.00026 0.00016 -0.00010 1.77579 A30 1.89439 -0.00003 0.00070 -0.00063 0.00007 1.89446 A31 1.78268 0.00005 0.00065 -0.00065 0.00000 1.78269 D1 -1.07886 -0.00002 0.00262 0.00061 0.00323 -1.07563 D2 1.04961 -0.00003 0.00255 0.00034 0.00289 1.05250 D3 -3.12873 0.00003 0.00201 0.00124 0.00325 -3.12548 D4 3.10778 -0.00001 0.00234 0.00073 0.00307 3.11086 D5 -1.04693 -0.00002 0.00228 0.00046 0.00274 -1.04420 D6 1.05791 0.00004 0.00174 0.00135 0.00309 1.06100 D7 1.01812 -0.00001 0.00238 0.00061 0.00299 1.02111 D8 -3.13660 -0.00002 0.00232 0.00033 0.00265 -3.13395 D9 -1.03176 0.00003 0.00178 0.00123 0.00301 -1.02875 D10 1.07921 0.00003 -0.00061 0.00280 0.00219 1.08140 D11 -1.07358 0.00004 0.00010 0.00312 0.00322 -1.07036 D12 3.08344 -0.00002 0.00060 0.00208 0.00268 3.08612 D13 -3.06470 0.00002 -0.00039 0.00246 0.00207 -3.06263 D14 1.06570 0.00003 0.00032 0.00277 0.00310 1.06880 D15 -1.06046 -0.00003 0.00082 0.00174 0.00256 -1.05790 D16 -0.97628 0.00000 -0.00066 0.00231 0.00164 -0.97464 D17 -3.12906 0.00001 0.00005 0.00262 0.00267 -3.12639 D18 1.02795 -0.00005 0.00055 0.00159 0.00213 1.03009 D19 2.68702 -0.00003 -0.00002 -0.00172 -0.00174 2.68528 D20 0.61032 -0.00001 -0.00064 -0.00121 -0.00185 0.60847 D21 -1.49119 -0.00001 -0.00011 -0.00122 -0.00133 -1.49253 D22 1.88054 -0.00006 -0.00817 -0.00446 -0.01262 1.86792 D23 -1.09057 -0.00005 -0.00048 -0.00182 -0.00230 -1.09287 D24 -0.24263 -0.00001 -0.00781 -0.00376 -0.01157 -0.25420 D25 3.06945 -0.00001 -0.00012 -0.00112 -0.00125 3.06820 D26 -2.34107 0.00004 -0.00842 -0.00353 -0.01194 -2.35302 D27 0.97100 0.00004 -0.00073 -0.00089 -0.00162 0.96938 D28 -2.87847 0.00001 -0.00002 0.00088 0.00086 -2.87761 D29 -0.87205 -0.00002 0.00078 0.00008 0.00087 -0.87119 D30 1.25925 -0.00001 0.00066 0.00015 0.00081 1.26006 D31 1.61583 -0.00007 -0.01841 -0.01389 -0.03230 1.58352 D32 -0.47032 -0.00003 -0.01708 -0.01261 -0.02969 -0.50000 D33 -2.59541 -0.00005 -0.01786 -0.01322 -0.03108 -2.62650 D34 -1.35371 -0.00007 -0.01058 -0.01120 -0.02178 -1.37548 D35 2.84333 -0.00002 -0.00924 -0.00992 -0.01916 2.82417 D36 0.71824 -0.00004 -0.01003 -0.01053 -0.02056 0.69768 D37 1.30134 -0.00004 -0.00064 0.00158 0.00094 1.30228 D38 -1.60959 0.00000 0.00250 0.00521 0.00771 -1.60188 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.054548 0.001800 NO RMS Displacement 0.011639 0.001200 NO Predicted change in Energy=-3.974353D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.376664 2.680480 -0.419633 2 6 0 1.201174 1.983014 -0.561964 3 1 0 1.369179 1.861303 -1.632378 4 1 0 2.099848 2.403155 -0.115931 5 6 0 0.886057 0.647344 0.084829 6 1 0 0.748066 0.762956 1.162708 7 6 0 -0.380690 0.019232 -0.535667 8 1 0 -0.184150 -0.158756 -1.595113 9 6 0 -1.598324 0.854466 -0.351765 10 1 0 -1.997259 1.378868 -1.208909 11 6 0 -2.128064 1.158679 1.001605 12 1 0 -1.698859 2.087733 1.401080 13 1 0 -1.888326 0.367279 1.713075 14 1 0 -3.209340 1.300559 0.987608 15 8 0 2.017887 -0.175538 -0.134636 16 8 0 2.097426 -1.162940 0.884930 17 1 0 1.391328 -1.771752 0.625101 18 8 0 -0.516533 -1.257795 0.106890 19 8 0 -1.433931 -2.043481 -0.639388 20 1 0 -2.272139 -1.840989 -0.207963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089281 0.000000 3 H 1.768301 1.090333 0.000000 4 H 1.771583 1.087695 1.768359 0.000000 5 C 2.155831 1.517120 2.157753 2.143937 0.000000 6 H 2.513691 2.160635 3.066700 2.480421 1.092809 7 C 2.769348 2.521790 2.767316 3.465882 1.544081 8 H 3.123705 2.752035 2.548501 3.737381 2.148801 9 C 2.690634 3.025722 3.385227 4.016283 2.530941 10 H 2.820047 3.318660 3.427094 4.362345 3.243825 11 C 3.257216 3.769363 4.434214 4.546740 3.191687 12 H 2.823852 3.503527 4.320416 4.102559 3.238677 13 H 3.876793 4.163101 4.902601 4.836899 3.229060 14 H 4.091935 4.724357 5.304865 5.533624 4.244288 15 O 3.306308 2.347121 2.610128 2.580063 1.416452 16 O 4.408490 3.576842 4.001652 3.703885 2.320497 17 H 4.684377 3.942531 4.277357 4.298951 2.529668 18 O 4.072474 3.728368 4.038532 4.505293 2.365862 19 O 5.063829 4.812737 4.908237 5.703874 3.625931 20 H 5.244488 5.178052 5.384712 6.093891 4.031344 6 7 8 9 10 6 H 0.000000 7 C 2.170643 0.000000 8 H 3.053548 1.092124 0.000000 9 C 2.794199 1.487974 2.138323 0.000000 10 H 3.679773 2.217016 2.408487 1.081130 0.000000 11 C 2.907692 2.591305 3.501055 1.484850 2.225302 12 H 2.792723 3.125261 4.039583 2.145581 2.720951 13 H 2.722137 2.729642 3.758329 2.141265 3.094054 14 H 3.997592 3.458818 4.236959 2.142029 2.509972 15 O 2.043604 2.439658 2.642392 3.766302 4.437526 16 O 2.367912 3.091389 3.516331 4.388384 5.254655 17 H 2.669748 2.773997 3.164370 4.097476 4.977201 18 O 2.607182 1.436013 2.053090 2.417082 3.297859 19 O 3.985568 2.318375 2.455107 2.916822 3.514849 20 H 4.216741 2.673087 3.018906 2.782119 3.383036 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.090861 1.758750 0.000000 14 H 1.090635 1.752756 1.772679 0.000000 15 O 4.501120 4.614653 4.355133 5.546368 0.000000 16 O 4.822685 5.024447 4.348979 5.851593 1.421550 17 H 4.595139 5.004701 4.063900 5.544065 1.875547 18 O 3.039226 3.776954 2.665054 3.817335 2.766388 19 O 3.664493 4.615261 3.398871 4.120898 3.957150 20 H 3.237565 4.283985 2.951973 3.489564 4.602546 16 17 18 19 20 16 O 0.000000 17 H 0.967852 0.000000 18 O 2.728943 2.042702 0.000000 19 O 3.945806 3.107227 1.419807 0.000000 20 H 4.554917 3.757630 1.876539 0.964222 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.412918 2.679232 -0.403975 2 6 0 1.225867 1.971116 -0.559598 3 1 0 1.382620 1.856207 -1.632468 4 1 0 2.134484 2.374299 -0.118079 5 6 0 0.897005 0.634639 0.078628 6 1 0 0.770238 0.742949 1.158642 7 6 0 -0.384208 0.030365 -0.535810 8 1 0 -0.199650 -0.141322 -1.598447 9 6 0 -1.587845 0.881581 -0.333929 10 1 0 -1.986634 1.419090 -1.182985 11 6 0 -2.101117 1.181782 1.026664 12 1 0 -1.654882 2.101026 1.430152 13 1 0 -1.866688 0.380880 1.729214 14 1 0 -3.180288 1.339468 1.023553 15 8 0 2.014716 -0.202674 -0.157940 16 8 0 2.088829 -1.199878 0.852453 17 1 0 1.371650 -1.796108 0.593798 18 8 0 -0.533005 -1.250046 0.097073 19 8 0 -1.468331 -2.015862 -0.647604 20 1 0 -2.299651 -1.804941 -0.206987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8227684 1.3436839 0.9290670 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 508.0425522780 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 = 508.0305742925 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.52D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000126 -0.000204 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.837042766 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0057 = 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 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 0.000066801 -0.000045734 -0.000025423 2 6 0.000049117 0.000147870 0.000040265 3 1 -0.000011002 -0.000012130 0.000046762 4 1 -0.000063723 0.000002612 -0.000041016 5 6 -0.000071622 -0.000150507 -0.000143889 6 1 0.000044528 -0.000021820 -0.000043102 7 6 -0.000054574 0.000436730 -0.000038311 8 1 0.000040035 -0.000055031 0.000082118 9 6 0.000156495 0.000031028 -0.000027021 10 1 -0.000043785 -0.000093863 0.000039631 11 6 -0.000094014 0.000044648 -0.000025473 12 1 0.000006251 -0.000090761 0.000012339 13 1 -0.000020986 0.000045148 -0.000009868 14 1 0.000085982 -0.000001293 0.000001819 15 8 -0.000052636 -0.000091279 0.000257318 16 8 -0.000280596 -0.000041523 -0.000325258 17 1 0.000198327 0.000179658 0.000121008 18 8 0.000167643 -0.000227002 0.000126754 19 8 -0.000418933 0.000069119 0.000142597 20 1 0.000296691 -0.000125870 -0.000191250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436730 RMS 0.000138781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370341 RMS 0.000082065 Search for a local minimum. Step number 9 out of a maximum of 98 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 3 2 4 5 6 7 8 9 DE= -4.22D-06 DEPred=-3.97D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 4.5944D-01 2.0831D-01 Trust test= 1.06D+00 RLast= 6.94D-02 DXMaxT set to 2.73D-01 ITU= 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00107 0.00321 0.00408 0.00611 0.00852 Eigenvalues --- 0.00925 0.00947 0.01231 0.03160 0.04357 Eigenvalues --- 0.04960 0.05231 0.05635 0.05721 0.06285 Eigenvalues --- 0.07034 0.07188 0.07741 0.08298 0.15735 Eigenvalues --- 0.15870 0.15988 0.16001 0.16004 0.16014 Eigenvalues --- 0.16133 0.16341 0.17547 0.18113 0.18782 Eigenvalues --- 0.19908 0.21439 0.21917 0.25063 0.26746 Eigenvalues --- 0.28410 0.30142 0.32905 0.33147 0.33469 Eigenvalues --- 0.33919 0.34121 0.34143 0.34163 0.34327 Eigenvalues --- 0.34377 0.34937 0.35759 0.38330 0.39318 Eigenvalues --- 0.41263 0.42806 0.52042 0.61036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.53740383D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94967 0.45994 -0.55014 0.10728 0.03325 Iteration 1 RMS(Cart)= 0.00473081 RMS(Int)= 0.00002030 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05844 -0.00008 0.00001 -0.00017 -0.00016 2.05828 R2 2.06043 -0.00005 -0.00005 -0.00005 -0.00010 2.06033 R3 2.05545 -0.00007 -0.00002 -0.00011 -0.00013 2.05531 R4 2.86694 0.00008 0.00002 0.00001 0.00003 2.86697 R5 2.06511 -0.00005 -0.00009 0.00000 -0.00010 2.06501 R6 2.91789 -0.00016 0.00002 -0.00039 -0.00037 2.91753 R7 2.67671 -0.00014 -0.00003 -0.00022 -0.00025 2.67646 R8 2.06381 -0.00006 -0.00006 -0.00003 -0.00009 2.06373 R9 2.81186 -0.00011 0.00008 -0.00014 -0.00006 2.81180 R10 2.71367 0.00028 -0.00028 0.00026 -0.00002 2.71365 R11 2.04304 -0.00006 -0.00002 -0.00010 -0.00012 2.04292 R12 2.80596 -0.00001 -0.00010 0.00003 -0.00007 2.80589 R13 2.07607 -0.00007 0.00001 -0.00004 -0.00003 2.07604 R14 2.06143 -0.00004 -0.00001 0.00000 0.00000 2.06142 R15 2.06100 -0.00009 -0.00010 -0.00026 -0.00036 2.06064 R16 2.68634 -0.00025 0.00013 -0.00044 -0.00031 2.68603 R17 1.82898 -0.00029 -0.00004 -0.00030 -0.00034 1.82864 R18 2.68305 0.00014 0.00011 -0.00005 0.00006 2.68310 R19 1.82212 -0.00037 0.00003 -0.00043 -0.00040 1.82171 A1 1.89271 0.00000 -0.00002 -0.00003 -0.00005 1.89267 A2 1.90126 -0.00002 -0.00003 -0.00003 -0.00006 1.90120 A3 1.92921 0.00002 0.00006 -0.00002 0.00004 1.92926 A4 1.89483 0.00000 -0.00002 0.00003 0.00001 1.89483 A5 1.93079 -0.00004 0.00000 -0.00007 -0.00006 1.93073 A6 1.91437 0.00005 0.00001 0.00011 0.00012 1.91449 A7 1.93221 -0.00003 0.00006 0.00009 0.00015 1.93235 A8 1.93608 0.00009 0.00013 0.00036 0.00049 1.93657 A9 1.85401 0.00005 0.00033 0.00002 0.00035 1.85435 A10 1.91326 -0.00001 -0.00017 0.00001 -0.00016 1.91310 A11 1.89144 0.00000 -0.00011 -0.00020 -0.00031 1.89113 A12 1.93580 -0.00010 -0.00024 -0.00029 -0.00053 1.93528 A13 1.88440 -0.00002 0.00001 -0.00019 -0.00018 1.88422 A14 1.97505 0.00005 -0.00018 0.00038 0.00020 1.97525 A15 1.83335 -0.00007 0.00029 -0.00063 -0.00034 1.83301 A16 1.93761 0.00001 -0.00012 0.00036 0.00024 1.93785 A17 1.88196 -0.00004 0.00003 -0.00033 -0.00029 1.88166 A18 1.94600 0.00005 -0.00001 0.00032 0.00031 1.94631 A19 2.06717 -0.00001 -0.00010 -0.00005 -0.00016 2.06701 A20 2.11717 0.00004 -0.00022 -0.00002 -0.00025 2.11692 A21 2.08472 -0.00003 0.00004 0.00016 0.00019 2.08491 A22 1.94475 0.00002 -0.00010 0.00004 -0.00006 1.94469 A23 1.94703 0.00002 -0.00006 0.00007 0.00001 1.94704 A24 1.94836 0.00000 0.00002 0.00009 0.00010 1.94846 A25 1.86555 -0.00004 -0.00018 -0.00068 -0.00086 1.86469 A26 1.85666 0.00001 0.00015 0.00031 0.00046 1.85712 A27 1.89719 -0.00001 0.00018 0.00015 0.00033 1.89752 A28 1.91464 -0.00008 0.00003 -0.00036 -0.00034 1.91430 A29 1.77579 0.00006 0.00007 0.00021 0.00027 1.77606 A30 1.89446 -0.00001 0.00045 -0.00058 -0.00013 1.89432 A31 1.78269 0.00011 0.00066 -0.00046 0.00020 1.78289 D1 -1.07563 -0.00002 0.00044 -0.00008 0.00036 -1.07527 D2 1.05250 0.00001 0.00036 0.00024 0.00060 1.05310 D3 -3.12548 -0.00003 0.00035 0.00011 0.00046 -3.12503 D4 3.11086 -0.00001 0.00043 0.00001 0.00044 3.11129 D5 -1.04420 0.00002 0.00034 0.00033 0.00068 -1.04352 D6 1.06100 -0.00001 0.00033 0.00020 0.00053 1.06154 D7 1.02111 -0.00001 0.00044 -0.00005 0.00039 1.02150 D8 -3.13395 0.00002 0.00036 0.00027 0.00063 -3.13332 D9 -1.02875 -0.00001 0.00035 0.00013 0.00049 -1.02826 D10 1.08140 0.00005 0.00032 -0.00231 -0.00200 1.07940 D11 -1.07036 0.00001 0.00058 -0.00289 -0.00231 -1.07267 D12 3.08612 -0.00004 0.00050 -0.00308 -0.00258 3.08355 D13 -3.06263 0.00006 0.00036 -0.00195 -0.00159 -3.06422 D14 1.06880 0.00003 0.00062 -0.00253 -0.00190 1.06690 D15 -1.05790 -0.00002 0.00055 -0.00272 -0.00217 -1.06007 D16 -0.97464 -0.00001 -0.00002 -0.00238 -0.00241 -0.97705 D17 -3.12639 -0.00004 0.00024 -0.00296 -0.00272 -3.12911 D18 1.03009 -0.00009 0.00016 -0.00315 -0.00299 1.02710 D19 2.68528 0.00000 0.00030 0.00141 0.00170 2.68698 D20 0.60847 0.00002 0.00011 0.00140 0.00150 0.60997 D21 -1.49253 0.00009 0.00052 0.00169 0.00222 -1.49031 D22 1.86792 0.00003 -0.00210 -0.00005 -0.00215 1.86577 D23 -1.09287 0.00001 -0.00016 -0.00059 -0.00075 -1.09362 D24 -0.25420 0.00001 -0.00190 -0.00033 -0.00224 -0.25643 D25 3.06820 -0.00001 0.00004 -0.00088 -0.00083 3.06737 D26 -2.35302 0.00002 -0.00186 -0.00038 -0.00224 -2.35525 D27 0.96938 -0.00001 0.00009 -0.00092 -0.00083 0.96854 D28 -2.87761 0.00003 -0.00040 0.00069 0.00030 -2.87732 D29 -0.87119 -0.00004 -0.00023 0.00002 -0.00020 -0.87139 D30 1.26006 -0.00002 -0.00036 0.00045 0.00010 1.26016 D31 1.58352 -0.00002 -0.00440 -0.00742 -0.01183 1.57170 D32 -0.50000 0.00000 -0.00407 -0.00664 -0.01071 -0.51071 D33 -2.62650 0.00000 -0.00427 -0.00694 -0.01121 -2.63771 D34 -1.37548 -0.00005 -0.00242 -0.00795 -0.01037 -1.38586 D35 2.82417 -0.00002 -0.00209 -0.00716 -0.00925 2.81492 D36 0.69768 -0.00003 -0.00229 -0.00747 -0.00976 0.68792 D37 1.30228 -0.00006 -0.00161 -0.00186 -0.00347 1.29881 D38 -1.60188 -0.00003 -0.00124 0.00046 -0.00078 -1.60266 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.016838 0.001800 NO RMS Displacement 0.004731 0.001200 NO Predicted change in Energy=-1.461775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.378121 2.681814 -0.422896 2 6 0 1.202065 1.983613 -0.564236 3 1 0 1.370019 1.860414 -1.634434 4 1 0 2.100933 2.403728 -0.118738 5 6 0 0.885922 0.648950 0.084169 6 1 0 0.747501 0.765885 1.161799 7 6 0 -0.380479 0.020051 -0.535754 8 1 0 -0.184061 -0.157715 -1.595211 9 6 0 -1.598827 0.854028 -0.351147 10 1 0 -1.997319 1.379748 -1.207612 11 6 0 -2.128533 1.156431 1.002599 12 1 0 -1.691034 2.079105 1.407779 13 1 0 -1.897237 0.359544 1.710727 14 1 0 -3.208218 1.308449 0.987207 15 8 0 2.017117 -0.175095 -0.133354 16 8 0 2.093537 -1.162183 0.886524 17 1 0 1.385196 -1.768509 0.627654 18 8 0 -0.514343 -1.257309 0.106530 19 8 0 -1.431145 -2.043858 -0.639629 20 1 0 -2.269203 -1.843271 -0.207498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089195 0.000000 3 H 1.768158 1.090280 0.000000 4 H 1.771419 1.087625 1.768264 0.000000 5 C 2.155809 1.517135 2.157681 2.143984 0.000000 6 H 2.513660 2.160714 3.066666 2.480743 1.092759 7 C 2.770053 2.522069 2.767359 3.466010 1.543888 8 H 3.123027 2.751280 2.547459 3.736598 2.148462 9 C 2.693376 3.027600 3.387282 4.017936 2.530915 10 H 2.820261 3.318831 3.428145 4.362321 3.242813 11 C 3.262231 3.772544 4.437274 4.549894 3.191863 12 H 2.827726 3.502568 4.321218 4.100567 3.230787 13 H 3.888771 4.173575 4.910974 4.848814 3.236575 14 H 4.091009 4.723708 5.304518 5.532616 4.244101 15 O 3.306368 2.347336 2.610607 2.580225 1.416323 16 O 4.408349 3.577073 4.001849 3.704905 2.319981 17 H 4.682225 3.941136 4.276254 4.298481 2.527600 18 O 4.073509 3.728211 4.037570 4.504842 2.365389 19 O 5.064820 4.812484 4.907086 5.703326 3.625452 20 H 5.247010 5.178996 5.384920 6.094503 4.031259 6 7 8 9 10 6 H 0.000000 7 C 2.170321 0.000000 8 H 3.053187 1.092077 0.000000 9 C 2.793211 1.487941 2.138430 0.000000 10 H 3.677631 2.216831 2.408720 1.081068 0.000000 11 C 2.906792 2.591058 3.500939 1.484811 2.225336 12 H 2.780558 3.120028 4.036370 2.145492 2.724551 13 H 2.731496 2.731755 3.759223 2.141235 3.093143 14 H 3.996569 3.460561 4.238401 2.141922 2.507706 15 O 2.043230 2.438950 2.642445 3.765844 4.437033 16 O 2.367495 3.088900 3.515027 4.385258 5.251849 17 H 2.667418 2.769490 3.162017 4.091472 4.972035 18 O 2.607520 1.436000 2.052831 2.417296 3.298524 19 O 3.985762 2.318277 2.454769 2.917034 3.516282 20 H 4.217010 2.673387 3.019050 2.783067 3.385558 11 12 13 14 15 11 C 0.000000 12 H 1.098592 0.000000 13 H 1.090858 1.758177 0.000000 14 H 1.090443 1.752894 1.772730 0.000000 15 O 4.499974 4.605094 4.359890 5.546231 0.000000 16 O 4.818227 5.010053 4.349855 5.850022 1.421384 17 H 4.587172 4.987576 4.059066 5.540433 1.875481 18 O 3.038864 3.769551 2.664594 3.823045 2.763516 19 O 3.664029 4.610667 3.393782 4.128262 3.954631 20 H 3.237643 4.281172 2.944544 3.498915 4.600093 16 17 18 19 20 16 O 0.000000 17 H 0.967674 0.000000 18 O 2.723688 2.034979 0.000000 19 O 3.940797 3.100580 1.419838 0.000000 20 H 4.549095 3.749360 1.876566 0.964009 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.418990 2.680003 -0.405373 2 6 0 1.230240 1.969894 -0.560174 3 1 0 1.387144 1.853965 -1.632858 4 1 0 2.139549 2.371227 -0.118564 5 6 0 0.897889 0.634546 0.078643 6 1 0 0.770474 0.743664 1.158448 7 6 0 -0.383758 0.032044 -0.536143 8 1 0 -0.199192 -0.139004 -1.598833 9 6 0 -1.586771 0.883890 -0.333450 10 1 0 -1.983855 1.423951 -1.181606 11 6 0 -2.100062 1.182210 1.027507 12 1 0 -1.644205 2.093862 1.437370 13 1 0 -1.875808 0.375120 1.726282 14 1 0 -3.177220 1.351833 1.022769 15 8 0 2.013650 -0.205651 -0.156125 16 8 0 2.082583 -1.203305 0.853958 17 1 0 1.362311 -1.795641 0.595619 18 8 0 -0.532978 -1.248908 0.095515 19 8 0 -1.468716 -2.013519 -0.649941 20 1 0 -2.299727 -1.803418 -0.208817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8223732 1.3448225 0.9299029 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 508.1424736600 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 = 508.1304956096 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 0.000318 0.000710 Ang= -0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837043743 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0057 = 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 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 0.000007635 -0.000017125 -0.000012151 2 6 0.000017581 0.000062404 0.000028945 3 1 0.000000258 -0.000014500 0.000012455 4 1 -0.000027959 0.000007419 -0.000012150 5 6 -0.000002030 -0.000129856 -0.000078097 6 1 0.000034118 0.000017813 0.000003173 7 6 -0.000070000 0.000447101 -0.000091971 8 1 0.000016630 -0.000046831 0.000042998 9 6 0.000179739 0.000020372 -0.000019561 10 1 -0.000055823 -0.000078308 0.000010008 11 6 -0.000040403 0.000041858 -0.000029834 12 1 0.000002361 -0.000047059 0.000013136 13 1 -0.000012119 0.000015171 0.000012903 14 1 0.000026757 -0.000003880 0.000001609 15 8 -0.000015208 -0.000052614 0.000162078 16 8 0.000025249 0.000036410 -0.000117392 17 1 0.000080420 0.000049802 0.000015653 18 8 -0.000080604 -0.000245441 0.000090580 19 8 -0.000214485 -0.000001050 0.000049654 20 1 0.000127884 -0.000061685 -0.000082036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447101 RMS 0.000091636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315064 RMS 0.000070428 Search for a local minimum. Step number 10 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 DE= -9.78D-07 DEPred=-1.46D-06 R= 6.69D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 4.5944D-01 8.2867D-02 Trust test= 6.69D-01 RLast= 2.76D-02 DXMaxT set to 2.73D-01 ITU= 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00062 0.00380 0.00453 0.00597 0.00857 Eigenvalues --- 0.00943 0.00951 0.01457 0.03231 0.04496 Eigenvalues --- 0.04958 0.05235 0.05636 0.05720 0.06170 Eigenvalues --- 0.07024 0.07175 0.07887 0.08449 0.15737 Eigenvalues --- 0.15842 0.15984 0.16001 0.16006 0.16018 Eigenvalues --- 0.16130 0.16309 0.17674 0.18374 0.18808 Eigenvalues --- 0.20075 0.21802 0.24037 0.24857 0.27228 Eigenvalues --- 0.30000 0.32089 0.33121 0.33246 0.33842 Eigenvalues --- 0.34097 0.34119 0.34160 0.34291 0.34376 Eigenvalues --- 0.34781 0.35254 0.35357 0.38782 0.40223 Eigenvalues --- 0.42854 0.46025 0.52021 0.54341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.62567313D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71983 0.59600 -0.50415 -0.00045 0.18878 Iteration 1 RMS(Cart)= 0.00295836 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05828 -0.00002 -0.00006 -0.00003 -0.00009 2.05819 R2 2.06033 -0.00001 -0.00005 0.00000 -0.00004 2.06029 R3 2.05531 -0.00002 -0.00003 -0.00006 -0.00009 2.05522 R4 2.86697 0.00003 0.00009 -0.00003 0.00006 2.86703 R5 2.06501 0.00000 -0.00007 0.00005 -0.00002 2.06500 R6 2.91753 0.00008 0.00015 -0.00022 -0.00007 2.91745 R7 2.67646 0.00004 0.00000 -0.00006 -0.00005 2.67641 R8 2.06373 -0.00003 -0.00004 -0.00004 -0.00008 2.06364 R9 2.81180 -0.00011 0.00022 -0.00054 -0.00032 2.81148 R10 2.71365 0.00032 -0.00006 0.00062 0.00056 2.71421 R11 2.04292 -0.00003 -0.00002 -0.00007 -0.00009 2.04283 R12 2.80589 0.00001 0.00005 -0.00008 -0.00003 2.80586 R13 2.07604 -0.00003 -0.00002 -0.00005 -0.00006 2.07597 R14 2.06142 -0.00001 -0.00004 0.00005 0.00001 2.06143 R15 2.06064 -0.00003 -0.00007 -0.00012 -0.00019 2.06044 R16 2.68603 -0.00013 -0.00017 -0.00007 -0.00024 2.68579 R17 1.82864 -0.00009 -0.00013 -0.00009 -0.00022 1.82842 R18 2.68310 0.00011 -0.00011 0.00044 0.00032 2.68343 R19 1.82171 -0.00016 -0.00018 -0.00014 -0.00031 1.82140 A1 1.89267 0.00001 -0.00003 0.00000 -0.00003 1.89264 A2 1.90120 -0.00001 -0.00006 0.00006 0.00000 1.90120 A3 1.92926 0.00000 0.00001 -0.00001 0.00000 1.92926 A4 1.89483 0.00000 -0.00003 0.00006 0.00003 1.89486 A5 1.93073 -0.00003 -0.00004 -0.00009 -0.00013 1.93059 A6 1.91449 0.00003 0.00015 -0.00001 0.00013 1.91462 A7 1.93235 0.00002 -0.00016 -0.00003 -0.00019 1.93216 A8 1.93657 -0.00012 0.00003 -0.00014 -0.00011 1.93646 A9 1.85435 -0.00007 0.00008 -0.00021 -0.00013 1.85422 A10 1.91310 0.00002 -0.00012 0.00028 0.00016 1.91326 A11 1.89113 -0.00003 -0.00018 0.00014 -0.00005 1.89109 A12 1.93528 0.00018 0.00036 -0.00005 0.00031 1.93559 A13 1.88422 -0.00002 -0.00024 0.00015 -0.00008 1.88413 A14 1.97525 -0.00005 -0.00004 0.00018 0.00014 1.97539 A15 1.83301 0.00016 0.00033 -0.00003 0.00031 1.83332 A16 1.93785 0.00004 -0.00009 0.00021 0.00012 1.93797 A17 1.88166 -0.00005 -0.00021 -0.00023 -0.00044 1.88122 A18 1.94631 -0.00007 0.00024 -0.00030 -0.00007 1.94624 A19 2.06701 -0.00001 0.00000 0.00000 0.00001 2.06702 A20 2.11692 0.00004 -0.00005 0.00014 0.00010 2.11702 A21 2.08491 -0.00003 -0.00006 0.00019 0.00014 2.08505 A22 1.94469 0.00002 0.00001 0.00004 0.00004 1.94473 A23 1.94704 0.00002 -0.00001 0.00009 0.00008 1.94712 A24 1.94846 0.00000 0.00008 -0.00006 0.00002 1.94848 A25 1.86469 -0.00003 -0.00011 -0.00042 -0.00052 1.86416 A26 1.85712 0.00000 0.00000 0.00027 0.00027 1.85739 A27 1.89752 -0.00001 0.00003 0.00006 0.00009 1.89761 A28 1.91430 0.00027 0.00025 0.00008 0.00033 1.91463 A29 1.77606 0.00000 0.00000 0.00017 0.00017 1.77623 A30 1.89432 0.00004 0.00011 -0.00013 -0.00002 1.89431 A31 1.78289 0.00005 0.00017 0.00007 0.00024 1.78313 D1 -1.07527 -0.00002 -0.00003 -0.00077 -0.00080 -1.07607 D2 1.05310 -0.00006 -0.00027 -0.00053 -0.00080 1.05230 D3 -3.12503 0.00005 0.00023 -0.00080 -0.00057 -3.12559 D4 3.11129 -0.00001 0.00003 -0.00071 -0.00068 3.11062 D5 -1.04352 -0.00005 -0.00021 -0.00047 -0.00068 -1.04420 D6 1.06154 0.00006 0.00029 -0.00073 -0.00045 1.06109 D7 1.02150 -0.00001 0.00000 -0.00071 -0.00072 1.02078 D8 -3.13332 -0.00005 -0.00025 -0.00047 -0.00072 -3.13404 D9 -1.02826 0.00005 0.00025 -0.00074 -0.00049 -1.02875 D10 1.07940 0.00001 0.00241 0.00062 0.00303 1.08243 D11 -1.07267 0.00002 0.00272 0.00012 0.00284 -1.06982 D12 3.08355 0.00003 0.00223 0.00041 0.00264 3.08618 D13 -3.06422 -0.00003 0.00215 0.00067 0.00282 -3.06140 D14 1.06690 -0.00002 0.00246 0.00018 0.00264 1.06954 D15 -1.06007 -0.00001 0.00197 0.00047 0.00243 -1.05764 D16 -0.97705 0.00006 0.00207 0.00099 0.00307 -0.97398 D17 -3.12911 0.00007 0.00238 0.00050 0.00288 -3.12623 D18 1.02710 0.00008 0.00189 0.00079 0.00267 1.02978 D19 2.68698 -0.00003 -0.00062 -0.00021 -0.00083 2.68615 D20 0.60997 0.00001 -0.00039 -0.00013 -0.00052 0.60945 D21 -1.49031 -0.00011 -0.00034 -0.00053 -0.00088 -1.49119 D22 1.86577 -0.00002 -0.00099 0.00222 0.00123 1.86700 D23 -1.09362 -0.00005 -0.00042 0.00010 -0.00032 -1.09393 D24 -0.25643 0.00001 -0.00059 0.00174 0.00115 -0.25528 D25 3.06737 -0.00001 -0.00002 -0.00038 -0.00039 3.06697 D26 -2.35525 0.00010 -0.00042 0.00210 0.00168 -2.35358 D27 0.96854 0.00007 0.00015 -0.00002 0.00013 0.96867 D28 -2.87732 -0.00002 -0.00008 0.00001 -0.00007 -2.87738 D29 -0.87139 0.00002 -0.00029 0.00007 -0.00021 -0.87160 D30 1.26016 -0.00002 -0.00039 -0.00001 -0.00040 1.25976 D31 1.57170 0.00000 -0.00141 -0.00368 -0.00509 1.56661 D32 -0.51071 0.00001 -0.00127 -0.00324 -0.00451 -0.51522 D33 -2.63771 0.00001 -0.00136 -0.00334 -0.00470 -2.64241 D34 -1.38586 -0.00003 -0.00084 -0.00580 -0.00664 -1.39250 D35 2.81492 -0.00002 -0.00070 -0.00536 -0.00606 2.80886 D36 0.68792 -0.00002 -0.00079 -0.00547 -0.00625 0.68166 D37 1.29881 0.00003 -0.00013 0.00060 0.00047 1.29928 D38 -1.60266 -0.00002 0.00190 -0.00585 -0.00395 -1.60660 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.012483 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-1.086757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.376228 2.681247 -0.420311 2 6 0 1.200802 1.984055 -0.562587 3 1 0 1.368527 1.862112 -1.632940 4 1 0 2.099331 2.404618 -0.116948 5 6 0 0.886103 0.648319 0.084380 6 1 0 0.748603 0.763967 1.162257 7 6 0 -0.380425 0.019545 -0.535317 8 1 0 -0.183627 -0.159495 -1.594446 9 6 0 -1.598334 0.854150 -0.352034 10 1 0 -1.996928 1.378245 -1.209387 11 6 0 -2.128755 1.157883 1.001117 12 1 0 -1.687255 2.077856 1.408002 13 1 0 -1.902271 0.359411 1.709021 14 1 0 -3.207574 1.315055 0.984156 15 8 0 2.017829 -0.174445 -0.135037 16 8 0 2.096847 -1.162187 0.883835 17 1 0 1.389261 -1.769389 0.625388 18 8 0 -0.515445 -1.257579 0.107855 19 8 0 -1.432711 -2.044000 -0.638196 20 1 0 -2.270190 -1.845547 -0.204329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089147 0.000000 3 H 1.768081 1.090256 0.000000 4 H 1.771337 1.087576 1.768225 0.000000 5 C 2.155802 1.517166 2.157595 2.144072 0.000000 6 H 2.513791 2.160598 3.066490 2.480437 1.092749 7 C 2.769550 2.521967 2.767429 3.465948 1.543850 8 H 3.124396 2.752487 2.549031 3.737589 2.148335 9 C 2.691067 3.025918 3.385111 4.016459 2.530860 10 H 2.819986 3.318257 3.426341 4.361903 3.243223 11 C 3.258225 3.770103 4.434543 4.547651 3.192088 12 H 2.822192 3.497555 4.316443 4.095178 3.227650 13 H 3.887999 4.174773 4.911714 4.850758 3.240055 14 H 4.084439 4.719508 5.299921 5.528365 4.244093 15 O 3.306239 2.347223 2.610148 2.580414 1.416294 16 O 4.408323 3.576852 4.001375 3.704548 2.320121 17 H 4.682721 3.941464 4.276479 4.298557 2.528075 18 O 4.072884 3.728697 4.038835 4.505471 2.365868 19 O 5.064356 4.813142 4.908581 5.704141 3.625961 20 H 5.248051 5.180924 5.387757 6.096249 4.032977 6 7 8 9 10 6 H 0.000000 7 C 2.170398 0.000000 8 H 3.053072 1.092034 0.000000 9 C 2.794517 1.487770 2.138331 0.000000 10 H 3.679670 2.216646 2.408522 1.081022 0.000000 11 C 2.908663 2.590965 3.500850 1.484795 2.225368 12 H 2.778506 3.117842 4.035013 2.145482 2.726918 13 H 2.736741 2.732870 3.759773 2.141282 3.092586 14 H 3.998344 3.461202 4.238837 2.141842 2.506250 15 O 2.043165 2.439155 2.641307 3.765864 4.436592 16 O 2.367562 3.089880 3.513948 4.387180 5.253034 17 H 2.667689 2.771157 3.161233 4.094390 4.973960 18 O 2.606958 1.436296 2.052734 2.417342 3.298104 19 O 3.985529 2.318644 2.454788 2.916949 3.515162 20 H 4.217847 2.675693 3.021413 2.785959 3.387868 11 12 13 14 15 11 C 0.000000 12 H 1.098558 0.000000 13 H 1.090862 1.757810 0.000000 14 H 1.090340 1.752964 1.772710 0.000000 15 O 4.501122 4.602334 4.364944 5.547616 0.000000 16 O 4.822052 5.009197 4.357653 5.855226 1.421260 17 H 4.592007 4.987858 4.066969 5.547378 1.875417 18 O 3.038937 3.766782 2.664897 3.825429 2.765800 19 O 3.663861 4.608841 3.392093 4.131030 3.956594 20 H 3.239397 4.281649 2.942467 3.504367 4.602661 16 17 18 19 20 16 O 0.000000 17 H 0.967557 0.000000 18 O 2.726777 2.039042 0.000000 19 O 3.943596 3.104123 1.420010 0.000000 20 H 4.552152 3.753107 1.876778 0.963843 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.415288 2.679565 -0.403057 2 6 0 1.227654 1.970972 -0.558617 3 1 0 1.384491 1.856221 -1.631414 4 1 0 2.136339 2.373433 -0.116873 5 6 0 0.897561 0.634433 0.078952 6 1 0 0.770908 0.742353 1.158957 7 6 0 -0.383774 0.031104 -0.535582 8 1 0 -0.198666 -0.141290 -1.597915 9 6 0 -1.586925 0.882824 -0.334433 10 1 0 -1.984447 1.420861 -1.183609 11 6 0 -2.101195 1.182389 1.025863 12 1 0 -1.641993 2.091635 1.437243 13 1 0 -1.881291 0.374060 1.724596 14 1 0 -3.177532 1.356454 1.019499 15 8 0 2.014424 -0.203779 -0.157488 16 8 0 2.086532 -1.201896 0.851740 17 1 0 1.367413 -1.795643 0.593867 18 8 0 -0.533333 -1.249590 0.097191 19 8 0 -1.468980 -2.014815 -0.648077 20 1 0 -2.299597 -1.807343 -0.205330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8228195 1.3442840 0.9291914 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 508.0876048610 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 = 508.0756253708 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000115 -0.000150 -0.000336 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837045108 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0057 = 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 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 -0.000008378 0.000003305 -0.000008428 2 6 0.000005773 0.000033923 0.000007702 3 1 0.000003432 -0.000007900 -0.000007003 4 1 0.000002894 0.000004839 0.000001058 5 6 -0.000017271 -0.000096591 -0.000030825 6 1 0.000009713 0.000006670 0.000012035 7 6 -0.000072787 0.000262226 -0.000070561 8 1 0.000017660 -0.000008461 0.000007936 9 6 0.000103165 0.000024303 -0.000011681 10 1 -0.000059537 -0.000055260 -0.000002637 11 6 -0.000000906 0.000028564 -0.000028290 12 1 0.000004786 -0.000006654 0.000016331 13 1 -0.000006026 -0.000008156 0.000014112 14 1 -0.000006360 0.000000528 0.000002272 15 8 0.000007834 -0.000043660 0.000085357 16 8 0.000021135 0.000049961 -0.000058843 17 1 -0.000007684 -0.000010961 -0.000004181 18 8 -0.000024076 -0.000195986 0.000081135 19 8 -0.000001319 0.000007965 -0.000010861 20 1 0.000027954 0.000011343 0.000005372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262226 RMS 0.000053964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190100 RMS 0.000027208 Search for a local minimum. Step number 11 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 DE= -1.36D-06 DEPred=-1.09D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 4.5944D-01 5.0903D-02 Trust test= 1.26D+00 RLast= 1.70D-02 DXMaxT set to 2.73D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00091 0.00375 0.00438 0.00548 0.00775 Eigenvalues --- 0.00886 0.00957 0.01474 0.03204 0.04489 Eigenvalues --- 0.04910 0.05233 0.05632 0.05718 0.06071 Eigenvalues --- 0.07041 0.07161 0.07823 0.08488 0.15747 Eigenvalues --- 0.15825 0.15983 0.16002 0.16014 0.16024 Eigenvalues --- 0.16124 0.16351 0.17772 0.18465 0.18814 Eigenvalues --- 0.20114 0.21722 0.24706 0.24921 0.26668 Eigenvalues --- 0.30000 0.31813 0.33137 0.33289 0.33836 Eigenvalues --- 0.34108 0.34123 0.34158 0.34250 0.34363 Eigenvalues --- 0.34411 0.35044 0.35794 0.38151 0.40708 Eigenvalues --- 0.41830 0.46049 0.52129 0.57055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.80638912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55322 -0.29775 -0.29718 -0.16182 0.20352 Iteration 1 RMS(Cart)= 0.00181461 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05819 0.00001 -0.00014 0.00010 -0.00003 2.05816 R2 2.06029 0.00001 -0.00006 0.00004 -0.00002 2.06027 R3 2.05522 0.00000 -0.00011 0.00006 -0.00005 2.05517 R4 2.86703 0.00003 0.00008 0.00009 0.00017 2.86720 R5 2.06500 0.00001 -0.00002 0.00002 0.00000 2.06499 R6 2.91745 -0.00001 -0.00022 -0.00001 -0.00022 2.91723 R7 2.67641 0.00002 -0.00014 0.00012 -0.00002 2.67639 R8 2.06364 0.00000 -0.00009 0.00000 -0.00009 2.06355 R9 2.81148 -0.00004 -0.00032 -0.00010 -0.00041 2.81107 R10 2.71421 0.00019 0.00059 0.00038 0.00097 2.71518 R11 2.04283 0.00000 -0.00010 0.00002 -0.00008 2.04275 R12 2.80586 0.00001 -0.00001 -0.00004 -0.00005 2.80581 R13 2.07597 0.00000 -0.00012 0.00008 -0.00004 2.07593 R14 2.06143 0.00001 -0.00005 0.00010 0.00005 2.06148 R15 2.06044 0.00001 -0.00014 0.00002 -0.00012 2.06032 R16 2.68579 -0.00007 -0.00040 0.00010 -0.00030 2.68549 R17 1.82842 0.00001 -0.00029 0.00018 -0.00011 1.82831 R18 2.68343 -0.00002 0.00013 0.00004 0.00017 2.68360 R19 1.82140 -0.00002 -0.00041 0.00017 -0.00024 1.82116 A1 1.89264 0.00000 -0.00004 -0.00001 -0.00005 1.89259 A2 1.90120 0.00000 -0.00001 0.00006 0.00006 1.90125 A3 1.92926 0.00000 0.00001 0.00006 0.00007 1.92933 A4 1.89486 0.00000 0.00002 -0.00001 0.00001 1.89488 A5 1.93059 -0.00001 -0.00016 -0.00005 -0.00022 1.93038 A6 1.91462 0.00001 0.00017 -0.00005 0.00012 1.91475 A7 1.93216 0.00000 -0.00013 -0.00001 -0.00014 1.93202 A8 1.93646 -0.00001 0.00005 -0.00008 -0.00003 1.93643 A9 1.85422 -0.00001 -0.00009 0.00008 0.00000 1.85422 A10 1.91326 0.00000 0.00011 -0.00005 0.00007 1.91333 A11 1.89109 -0.00001 -0.00014 0.00002 -0.00012 1.89096 A12 1.93559 0.00003 0.00018 0.00004 0.00022 1.93581 A13 1.88413 -0.00001 -0.00014 0.00007 -0.00007 1.88407 A14 1.97539 0.00003 0.00027 0.00019 0.00045 1.97584 A15 1.83332 -0.00003 0.00000 -0.00015 -0.00014 1.83317 A16 1.93797 0.00000 0.00023 -0.00001 0.00022 1.93819 A17 1.88122 -0.00001 -0.00050 -0.00010 -0.00060 1.88062 A18 1.94624 0.00001 0.00008 -0.00002 0.00006 1.94630 A19 2.06702 0.00001 0.00010 0.00017 0.00028 2.06730 A20 2.11702 0.00001 0.00021 0.00000 0.00021 2.11723 A21 2.08505 -0.00002 0.00006 0.00006 0.00012 2.08517 A22 1.94473 0.00002 0.00008 0.00008 0.00017 1.94490 A23 1.94712 0.00001 0.00009 -0.00004 0.00005 1.94717 A24 1.94848 0.00000 0.00002 -0.00005 -0.00002 1.94846 A25 1.86416 -0.00001 -0.00027 -0.00018 -0.00045 1.86371 A26 1.85739 0.00000 0.00010 0.00014 0.00025 1.85764 A27 1.89761 -0.00001 -0.00005 0.00005 0.00000 1.89761 A28 1.91463 0.00006 0.00020 0.00014 0.00034 1.91497 A29 1.77623 0.00000 0.00031 -0.00014 0.00017 1.77640 A30 1.89431 -0.00004 -0.00016 -0.00012 -0.00028 1.89403 A31 1.78313 -0.00004 0.00007 -0.00028 -0.00021 1.78293 D1 -1.07607 -0.00001 -0.00097 -0.00052 -0.00149 -1.07755 D2 1.05230 -0.00002 -0.00088 -0.00064 -0.00152 1.05079 D3 -3.12559 0.00000 -0.00069 -0.00058 -0.00126 -3.12686 D4 3.11062 0.00000 -0.00083 -0.00051 -0.00133 3.10929 D5 -1.04420 -0.00001 -0.00074 -0.00063 -0.00136 -1.04556 D6 1.06109 0.00001 -0.00054 -0.00057 -0.00111 1.05998 D7 1.02078 0.00000 -0.00086 -0.00043 -0.00129 1.01949 D8 -3.13404 -0.00001 -0.00077 -0.00055 -0.00132 -3.13536 D9 -1.02875 0.00001 -0.00058 -0.00049 -0.00107 -1.02982 D10 1.08243 0.00001 0.00094 0.00036 0.00130 1.08373 D11 -1.06982 0.00000 0.00057 0.00019 0.00076 -1.06907 D12 3.08618 -0.00001 0.00031 0.00020 0.00051 3.08670 D13 -3.06140 0.00001 0.00089 0.00026 0.00115 -3.06024 D14 1.06954 0.00000 0.00052 0.00009 0.00061 1.07015 D15 -1.05764 -0.00001 0.00026 0.00010 0.00037 -1.05727 D16 -0.97398 0.00002 0.00090 0.00028 0.00118 -0.97280 D17 -3.12623 0.00001 0.00053 0.00011 0.00064 -3.12559 D18 1.02978 0.00000 0.00027 0.00012 0.00040 1.03017 D19 2.68615 0.00000 -0.00007 0.00030 0.00023 2.68637 D20 0.60945 0.00001 0.00019 0.00026 0.00046 0.60991 D21 -1.49119 0.00000 0.00003 0.00029 0.00032 -1.49087 D22 1.86700 0.00004 0.00234 0.00311 0.00544 1.87245 D23 -1.09393 0.00002 -0.00014 0.00164 0.00150 -1.09244 D24 -0.25528 0.00002 0.00216 0.00288 0.00504 -0.25024 D25 3.06697 0.00000 -0.00032 0.00141 0.00109 3.06806 D26 -2.35358 0.00003 0.00258 0.00303 0.00561 -2.34797 D27 0.96867 0.00001 0.00010 0.00156 0.00166 0.97033 D28 -2.87738 0.00002 -0.00003 0.00040 0.00037 -2.87701 D29 -0.87160 0.00000 -0.00041 0.00037 -0.00004 -0.87164 D30 1.25976 -0.00001 -0.00040 0.00028 -0.00012 1.25964 D31 1.56661 0.00000 -0.00068 -0.00264 -0.00331 1.56329 D32 -0.51522 0.00000 -0.00046 -0.00243 -0.00289 -0.51811 D33 -2.64241 0.00001 -0.00047 -0.00243 -0.00291 -2.64532 D34 -1.39250 -0.00002 -0.00319 -0.00413 -0.00732 -1.39982 D35 2.80886 -0.00002 -0.00297 -0.00392 -0.00689 2.80197 D36 0.68166 -0.00001 -0.00298 -0.00393 -0.00691 0.67475 D37 1.29928 0.00001 -0.00032 -0.00054 -0.00086 1.29842 D38 -1.60660 0.00000 -0.00299 0.00062 -0.00237 -1.60897 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007924 0.001800 NO RMS Displacement 0.001814 0.001200 NO Predicted change in Energy=-5.846698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.375299 2.680996 -0.419916 2 6 0 1.200491 1.984432 -0.561552 3 1 0 1.369243 1.862822 -1.631773 4 1 0 2.098314 2.405498 -0.115030 5 6 0 0.886091 0.648130 0.084604 6 1 0 0.748879 0.763161 1.162583 7 6 0 -0.380454 0.019742 -0.535156 8 1 0 -0.183401 -0.159720 -1.594117 9 6 0 -1.598373 0.854014 -0.352199 10 1 0 -2.000017 1.374052 -1.210545 11 6 0 -2.128329 1.159365 1.000742 12 1 0 -1.684586 2.078179 1.407749 13 1 0 -1.903818 0.360605 1.708990 14 1 0 -3.206717 1.319001 0.983518 15 8 0 2.017969 -0.174245 -0.135417 16 8 0 2.097480 -1.162890 0.882321 17 1 0 1.389629 -1.769720 0.623946 18 8 0 -0.515471 -1.257974 0.107988 19 8 0 -1.432568 -2.044153 -0.638703 20 1 0 -2.269652 -1.847476 -0.203552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089130 0.000000 3 H 1.768030 1.090248 0.000000 4 H 1.771337 1.087550 1.768206 0.000000 5 C 2.155920 1.517256 2.157513 2.144220 0.000000 6 H 2.514350 2.160578 3.066355 2.480028 1.092748 7 C 2.768883 2.521922 2.767843 3.465923 1.543732 8 H 3.124189 2.752950 2.550059 3.738216 2.148147 9 C 2.690321 3.025775 3.385521 4.016073 2.530958 10 H 2.824061 3.322199 3.430487 4.365816 3.245611 11 C 3.256038 3.768626 4.433735 4.545581 3.191771 12 H 2.819020 3.494368 4.314041 4.091005 3.225544 13 H 3.887265 4.174794 4.912259 4.850329 3.241125 14 H 4.081114 4.717364 5.298576 5.525454 4.243724 15 O 3.306313 2.347285 2.609516 2.581074 1.416283 16 O 4.408762 3.577008 4.000741 3.705145 2.320261 17 H 4.682668 3.941425 4.275985 4.298926 2.527931 18 O 4.072792 3.729076 4.039590 4.505845 2.366043 19 O 5.063919 4.813361 4.909256 5.704450 3.625981 20 H 5.248775 5.182044 5.389591 6.097110 4.033584 6 7 8 9 10 6 H 0.000000 7 C 2.170342 0.000000 8 H 3.052908 1.091986 0.000000 9 C 2.795069 1.487552 2.138262 0.000000 10 H 3.682575 2.216594 2.408252 1.080979 0.000000 11 C 2.908865 2.590906 3.500860 1.484770 2.225387 12 H 2.776893 3.116538 4.033975 2.145560 2.729608 13 H 2.738141 2.733682 3.760463 2.141319 3.091927 14 H 3.998471 3.461533 4.239252 2.141757 2.504610 15 O 2.043067 2.439233 2.640842 3.765932 4.438168 16 O 2.367898 3.089986 3.513049 4.387627 5.254107 17 H 2.667615 2.771080 3.160114 4.094508 4.973766 18 O 2.606864 1.436810 2.052704 2.417632 3.296964 19 O 3.985518 2.318907 2.454449 2.917011 3.511855 20 H 4.218208 2.676852 3.022356 2.787609 3.385998 11 12 13 14 15 11 C 0.000000 12 H 1.098536 0.000000 13 H 1.090889 1.757519 0.000000 14 H 1.090276 1.753057 1.772676 0.000000 15 O 4.501240 4.600402 4.366728 5.547896 0.000000 16 O 4.823314 5.008456 4.360597 5.857007 1.421102 17 H 4.593206 4.987130 4.069692 5.549404 1.875362 18 O 3.040042 3.766448 2.666554 3.827553 2.766231 19 O 3.665296 4.609241 3.393611 4.134007 3.956774 20 H 3.242128 4.283616 2.944023 3.509104 4.603047 16 17 18 19 20 16 O 0.000000 17 H 0.967499 0.000000 18 O 2.726930 2.038995 0.000000 19 O 3.943523 3.103931 1.420102 0.000000 20 H 4.551881 3.752484 1.876625 0.963715 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.412465 2.679360 -0.403992 2 6 0 1.225928 1.971837 -0.558568 3 1 0 1.383815 1.856919 -1.631185 4 1 0 2.133677 2.375652 -0.116202 5 6 0 0.897043 0.634866 0.078933 6 1 0 0.770658 0.742671 1.158981 7 6 0 -0.383935 0.030732 -0.535256 8 1 0 -0.198521 -0.142548 -1.597344 9 6 0 -1.587660 0.881432 -0.334837 10 1 0 -1.988705 1.414734 -1.185288 11 6 0 -2.101567 1.183013 1.025123 12 1 0 -1.640722 2.091597 1.436071 13 1 0 -1.883060 0.374953 1.724645 14 1 0 -3.177555 1.358818 1.018477 15 8 0 2.014604 -0.202340 -0.157710 16 8 0 2.087902 -1.200755 0.850916 17 1 0 1.368905 -1.794747 0.593487 18 8 0 -0.532613 -1.250306 0.098195 19 8 0 -1.467623 -2.016316 -0.647241 20 1 0 -2.297975 -1.810949 -0.203296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8224170 1.3444515 0.9289643 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 508.0678541154 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 = 508.0558757085 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000196 -0.000067 -0.000316 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837045990 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0057 = 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 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 -0.000016845 0.000005849 0.000001843 2 6 0.000002659 -0.000029315 -0.000004558 3 1 0.000004741 -0.000000628 -0.000016041 4 1 0.000017736 0.000003435 0.000008151 5 6 -0.000007156 -0.000025160 0.000045414 6 1 -0.000006755 0.000006499 0.000021906 7 6 0.000021245 0.000019735 -0.000030930 8 1 0.000003663 0.000018553 -0.000019163 9 6 0.000012902 0.000018307 -0.000000319 10 1 -0.000041243 -0.000030222 -0.000012964 11 6 0.000025540 0.000009945 -0.000003485 12 1 0.000005448 0.000019372 0.000007374 13 1 -0.000001649 -0.000020676 0.000008125 14 1 -0.000020228 0.000006953 0.000003415 15 8 0.000009003 0.000009828 -0.000036935 16 8 0.000046009 0.000050619 0.000039169 17 1 -0.000052747 -0.000046273 -0.000027867 18 8 -0.000050462 -0.000051572 -0.000015524 19 8 0.000122786 0.000007814 -0.000012379 20 1 -0.000074645 0.000026937 0.000044767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122786 RMS 0.000030464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090126 RMS 0.000018615 Search for a local minimum. Step number 12 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 DE= -8.81D-07 DEPred=-5.85D-07 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.73D-02 DXMaxT set to 2.73D-01 ITU= 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00084 0.00293 0.00412 0.00489 0.00675 Eigenvalues --- 0.00937 0.00954 0.01475 0.03194 0.04506 Eigenvalues --- 0.04877 0.05249 0.05634 0.05719 0.06361 Eigenvalues --- 0.07042 0.07172 0.07914 0.08527 0.15730 Eigenvalues --- 0.15918 0.15986 0.16008 0.16024 0.16031 Eigenvalues --- 0.16150 0.16336 0.17814 0.18331 0.18818 Eigenvalues --- 0.20050 0.22018 0.24823 0.25049 0.27514 Eigenvalues --- 0.30120 0.32278 0.33151 0.33325 0.33869 Eigenvalues --- 0.34108 0.34121 0.34162 0.34341 0.34405 Eigenvalues --- 0.35026 0.35362 0.35931 0.37363 0.41250 Eigenvalues --- 0.41726 0.46739 0.52112 0.64223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.59237139D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65396 -0.69721 0.01915 0.00824 0.01588 Iteration 1 RMS(Cart)= 0.00216706 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05816 0.00002 -0.00001 0.00001 -0.00001 2.05815 R2 2.06027 0.00002 -0.00001 0.00002 0.00001 2.06028 R3 2.05517 0.00002 -0.00003 0.00003 0.00000 2.05517 R4 2.86720 -0.00001 0.00011 -0.00005 0.00006 2.86726 R5 2.06499 0.00002 0.00001 0.00004 0.00005 2.06504 R6 2.91723 0.00000 -0.00014 0.00000 -0.00014 2.91709 R7 2.67639 0.00000 -0.00001 -0.00007 -0.00007 2.67631 R8 2.06355 0.00002 -0.00005 0.00002 -0.00004 2.06352 R9 2.81107 0.00002 -0.00027 0.00006 -0.00021 2.81086 R10 2.71518 0.00002 0.00063 0.00007 0.00070 2.71588 R11 2.04275 0.00001 -0.00005 0.00001 -0.00004 2.04271 R12 2.80581 0.00001 -0.00003 0.00004 0.00001 2.80582 R13 2.07593 0.00002 -0.00003 0.00005 0.00002 2.07596 R14 2.06148 0.00002 0.00003 0.00005 0.00008 2.06156 R15 2.06032 0.00002 -0.00005 -0.00002 -0.00007 2.06025 R16 2.68549 0.00000 -0.00019 -0.00003 -0.00021 2.68528 R17 1.82831 0.00008 -0.00005 0.00006 0.00001 1.82831 R18 2.68360 -0.00007 0.00010 -0.00008 0.00002 2.68363 R19 1.82116 0.00009 -0.00014 0.00009 -0.00005 1.82111 A1 1.89259 0.00000 -0.00003 0.00000 -0.00002 1.89257 A2 1.90125 0.00001 0.00004 0.00002 0.00006 1.90131 A3 1.92933 -0.00001 0.00005 -0.00007 -0.00003 1.92930 A4 1.89488 0.00000 0.00001 0.00000 0.00000 1.89488 A5 1.93038 0.00000 -0.00014 0.00001 -0.00013 1.93025 A6 1.91475 0.00000 0.00007 0.00004 0.00011 1.91486 A7 1.93202 0.00000 -0.00009 0.00005 -0.00003 1.93199 A8 1.93643 0.00000 -0.00003 0.00001 -0.00002 1.93642 A9 1.85422 -0.00001 -0.00001 -0.00017 -0.00018 1.85403 A10 1.91333 0.00000 0.00005 0.00007 0.00011 1.91344 A11 1.89096 0.00001 -0.00007 0.00006 -0.00001 1.89096 A12 1.93581 0.00000 0.00014 -0.00002 0.00012 1.93593 A13 1.88407 0.00001 -0.00003 0.00014 0.00011 1.88418 A14 1.97584 0.00002 0.00029 0.00000 0.00030 1.97614 A15 1.83317 -0.00002 -0.00011 -0.00004 -0.00015 1.83302 A16 1.93819 -0.00001 0.00014 0.00005 0.00019 1.93838 A17 1.88062 0.00001 -0.00037 0.00002 -0.00035 1.88027 A18 1.94630 -0.00001 0.00003 -0.00017 -0.00014 1.94616 A19 2.06730 0.00002 0.00020 0.00014 0.00033 2.06763 A20 2.11723 -0.00002 0.00016 -0.00012 0.00003 2.11726 A21 2.08517 0.00000 0.00006 0.00008 0.00014 2.08531 A22 1.94490 0.00000 0.00011 0.00000 0.00012 1.94502 A23 1.94717 -0.00001 0.00003 -0.00004 -0.00001 1.94717 A24 1.94846 0.00000 -0.00002 0.00005 0.00003 1.94849 A25 1.86371 0.00001 -0.00022 -0.00010 -0.00032 1.86339 A26 1.85764 0.00000 0.00012 0.00005 0.00017 1.85781 A27 1.89761 0.00000 -0.00003 0.00004 0.00000 1.89761 A28 1.91497 -0.00003 0.00022 -0.00022 -0.00001 1.91496 A29 1.77640 -0.00001 0.00010 -0.00009 0.00001 1.77641 A30 1.89403 0.00000 -0.00018 0.00010 -0.00007 1.89396 A31 1.78293 -0.00002 -0.00015 0.00019 0.00004 1.78296 D1 -1.07755 0.00000 -0.00100 -0.00022 -0.00121 -1.07877 D2 1.05079 0.00000 -0.00102 -0.00009 -0.00110 1.04968 D3 -3.12686 0.00000 -0.00087 -0.00022 -0.00108 -3.12794 D4 3.10929 0.00000 -0.00090 -0.00018 -0.00109 3.10820 D5 -1.04556 0.00000 -0.00092 -0.00005 -0.00098 -1.04654 D6 1.05998 0.00000 -0.00077 -0.00019 -0.00096 1.05902 D7 1.01949 0.00000 -0.00087 -0.00021 -0.00108 1.01840 D8 -3.13536 0.00000 -0.00089 -0.00008 -0.00097 -3.13633 D9 -1.02982 0.00000 -0.00074 -0.00021 -0.00095 -1.03077 D10 1.08373 -0.00001 0.00073 -0.00033 0.00040 1.08413 D11 -1.06907 -0.00002 0.00038 -0.00050 -0.00012 -1.06919 D12 3.08670 0.00000 0.00024 -0.00026 -0.00002 3.08668 D13 -3.06024 0.00000 0.00064 -0.00021 0.00043 -3.05982 D14 1.07015 -0.00001 0.00028 -0.00038 -0.00009 1.07005 D15 -1.05727 0.00000 0.00015 -0.00014 0.00001 -1.05727 D16 -0.97280 0.00001 0.00067 -0.00010 0.00057 -0.97223 D17 -3.12559 0.00000 0.00032 -0.00027 0.00005 -3.12555 D18 1.03017 0.00001 0.00018 -0.00003 0.00015 1.03032 D19 2.68637 0.00000 0.00017 -0.00018 -0.00001 2.68636 D20 0.60991 0.00000 0.00031 -0.00019 0.00013 0.61004 D21 -1.49087 0.00000 0.00021 -0.00030 -0.00008 -1.49095 D22 1.87245 0.00004 0.00376 0.00289 0.00665 1.87909 D23 -1.09244 0.00003 0.00105 0.00227 0.00331 -1.08913 D24 -0.25024 0.00002 0.00348 0.00267 0.00615 -0.24409 D25 3.06806 0.00001 0.00077 0.00204 0.00281 3.07088 D26 -2.34797 0.00001 0.00384 0.00272 0.00656 -2.34141 D27 0.97033 0.00001 0.00113 0.00210 0.00322 0.97356 D28 -2.87701 0.00000 0.00023 -0.00016 0.00007 -2.87694 D29 -0.87164 0.00000 -0.00002 -0.00001 -0.00003 -0.87167 D30 1.25964 0.00000 -0.00008 -0.00004 -0.00012 1.25952 D31 1.56329 0.00000 -0.00115 -0.00236 -0.00351 1.55978 D32 -0.51811 0.00000 -0.00096 -0.00221 -0.00317 -0.52128 D33 -2.64532 0.00000 -0.00093 -0.00226 -0.00320 -2.64852 D34 -1.39982 -0.00001 -0.00390 -0.00299 -0.00690 -1.40671 D35 2.80197 -0.00001 -0.00372 -0.00284 -0.00656 2.79541 D36 0.67475 -0.00001 -0.00369 -0.00290 -0.00658 0.66817 D37 1.29842 0.00001 -0.00051 0.00065 0.00014 1.29855 D38 -1.60897 0.00001 -0.00148 0.00005 -0.00143 -1.61040 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009972 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-3.578280D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.374205 2.680651 -0.419569 2 6 0 1.200016 1.984664 -0.560404 3 1 0 1.370009 1.863349 -1.630471 4 1 0 2.097095 2.406194 -0.112824 5 6 0 0.885650 0.647955 0.084997 6 1 0 0.748259 0.762429 1.163038 7 6 0 -0.380580 0.019745 -0.535398 8 1 0 -0.183192 -0.159557 -1.594303 9 6 0 -1.598845 0.853310 -0.352413 10 1 0 -2.004292 1.368775 -1.211703 11 6 0 -2.127066 1.161138 1.000651 12 1 0 -1.680928 2.079276 1.406598 13 1 0 -1.903590 0.362616 1.709562 14 1 0 -3.205098 1.322979 0.984176 15 8 0 2.017807 -0.173906 -0.135255 16 8 0 2.097412 -1.163027 0.881856 17 1 0 1.389893 -1.770011 0.622923 18 8 0 -0.515429 -1.258629 0.107303 19 8 0 -1.432130 -2.044662 -0.640052 20 1 0 -2.269183 -1.849470 -0.204231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089126 0.000000 3 H 1.768019 1.090256 0.000000 4 H 1.771374 1.087550 1.768216 0.000000 5 C 2.155925 1.517286 2.157455 2.144326 0.000000 6 H 2.514784 2.160601 3.066316 2.479748 1.092773 7 C 2.768309 2.521867 2.768144 3.465917 1.543656 8 H 3.123696 2.753161 2.550665 3.738659 2.148151 9 C 2.690095 3.026028 3.386400 4.016070 2.531050 10 H 2.829442 3.327326 3.435968 4.370943 3.248503 11 C 3.253045 3.766240 4.432317 4.542414 3.190335 12 H 2.814270 3.489683 4.310293 4.085215 3.222209 13 H 3.885207 4.173266 4.911666 4.847966 3.240445 14 H 4.077400 4.714720 5.297168 5.521777 4.242452 15 O 3.306170 2.347117 2.608777 2.581416 1.416244 16 O 4.408743 3.576786 3.999982 3.705231 2.320132 17 H 4.682606 3.941307 4.275451 4.299087 2.527882 18 O 4.072711 3.729281 4.039985 4.506070 2.366133 19 O 5.063600 4.813523 4.909731 5.704693 3.626015 20 H 5.249368 5.182932 5.391002 6.097820 4.034074 6 7 8 9 10 6 H 0.000000 7 C 2.170378 0.000000 8 H 3.052965 1.091967 0.000000 9 C 2.795308 1.487442 2.138286 0.000000 10 H 3.685591 2.216689 2.408025 1.080958 0.000000 11 C 2.907375 2.590837 3.500953 1.484775 2.225465 12 H 2.773871 3.115111 4.032493 2.145658 2.732192 13 H 2.736939 2.734404 3.761377 2.141352 3.091323 14 H 3.996904 3.461998 4.240093 2.141754 2.503181 15 O 2.043048 2.439237 2.640725 3.765967 4.440257 16 O 2.367839 3.089985 3.512759 4.387637 5.255187 17 H 2.667709 2.771192 3.159786 4.094587 4.973763 18 O 2.606944 1.437181 2.052755 2.417729 3.295412 19 O 3.985597 2.319157 2.454396 2.916980 3.507949 20 H 4.218577 2.677771 3.023154 2.788607 3.382642 11 12 13 14 15 11 C 0.000000 12 H 1.098548 0.000000 13 H 1.090932 1.757352 0.000000 14 H 1.090238 1.753146 1.772683 0.000000 15 O 4.500289 4.597259 4.366756 5.547300 0.000000 16 O 4.823077 5.006370 4.361273 5.857245 1.420990 17 H 4.593834 4.986091 4.071352 5.550769 1.875276 18 O 3.041499 3.766718 2.668831 3.829873 2.766360 19 O 3.667696 4.610590 3.396755 4.137938 3.956844 20 H 3.245874 4.286707 2.947810 3.514638 4.603320 16 17 18 19 20 16 O 0.000000 17 H 0.967502 0.000000 18 O 2.726906 2.039026 0.000000 19 O 3.943495 3.103925 1.420115 0.000000 20 H 4.551696 3.752243 1.876645 0.963689 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.410486 2.678800 -0.405983 2 6 0 1.224713 1.971922 -0.559456 3 1 0 1.383462 1.856384 -1.631886 4 1 0 2.131797 2.376835 -0.116726 5 6 0 0.896457 0.635019 0.078583 6 1 0 0.770274 0.743178 1.158645 7 6 0 -0.384284 0.030182 -0.535218 8 1 0 -0.198897 -0.143823 -1.597173 9 6 0 -1.588516 0.880030 -0.335051 10 1 0 -1.993913 1.407971 -1.186756 11 6 0 -2.100206 1.185111 1.024969 12 1 0 -1.637072 2.093475 1.433859 13 1 0 -1.882236 0.377970 1.725787 14 1 0 -3.175849 1.362814 1.019350 15 8 0 2.014437 -0.201582 -0.157991 16 8 0 2.088476 -1.199568 0.850847 17 1 0 1.369864 -1.794133 0.593653 18 8 0 -0.532217 -1.250999 0.098959 19 8 0 -1.466917 -2.017767 -0.646111 20 1 0 -2.297137 -1.813725 -0.201365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8216864 1.3448762 0.9289528 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 508.0622267848 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 = 508.0502481905 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000345 -0.000153 -0.000141 Ang= 0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837046527 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0057 = 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 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 -0.000017256 0.000015209 0.000001944 2 6 -0.000018536 -0.000037816 -0.000012816 3 1 0.000002290 0.000003203 -0.000011314 4 1 0.000015519 -0.000002149 0.000009582 5 6 0.000000973 0.000037485 0.000048987 6 1 -0.000009783 0.000000564 0.000005012 7 6 0.000054164 -0.000124812 0.000011261 8 1 -0.000003710 0.000034119 -0.000020672 9 6 -0.000037070 0.000029894 0.000002584 10 1 -0.000022687 -0.000012851 -0.000012253 11 6 0.000036962 -0.000001576 0.000012171 12 1 0.000003500 0.000022147 -0.000004685 13 1 -0.000001717 -0.000018923 -0.000000162 14 1 -0.000018630 0.000004920 0.000001773 15 8 0.000006585 0.000028686 -0.000073473 16 8 0.000052632 -0.000007542 0.000080011 17 1 -0.000052323 -0.000046619 -0.000020041 18 8 -0.000054150 0.000033558 -0.000053699 19 8 0.000147625 0.000004337 -0.000021626 20 1 -0.000084390 0.000038166 0.000057415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147625 RMS 0.000039772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106537 RMS 0.000023799 Search for a local minimum. Step number 13 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 DE= -5.37D-07 DEPred=-3.58D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.83D-02 DXMaxT set to 2.73D-01 ITU= 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00077 0.00210 0.00403 0.00480 0.00639 Eigenvalues --- 0.00937 0.00953 0.01471 0.03229 0.04512 Eigenvalues --- 0.04951 0.05250 0.05637 0.05719 0.06317 Eigenvalues --- 0.07039 0.07176 0.07986 0.08524 0.15733 Eigenvalues --- 0.15915 0.15997 0.16014 0.16023 0.16044 Eigenvalues --- 0.16159 0.16506 0.17877 0.18438 0.19002 Eigenvalues --- 0.20084 0.22072 0.24887 0.24964 0.27628 Eigenvalues --- 0.30124 0.32815 0.33153 0.33395 0.33874 Eigenvalues --- 0.34115 0.34120 0.34162 0.34342 0.34408 Eigenvalues --- 0.34988 0.35702 0.36253 0.37879 0.40895 Eigenvalues --- 0.44983 0.46730 0.52101 0.61843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.71978202D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.89437 -0.94071 -0.27221 0.19608 0.12246 Iteration 1 RMS(Cart)= 0.00247291 RMS(Int)= 0.00000392 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05815 0.00002 0.00004 0.00002 0.00006 2.05821 R2 2.06028 0.00001 0.00004 -0.00001 0.00003 2.06031 R3 2.05517 0.00002 0.00005 -0.00002 0.00003 2.05521 R4 2.86726 -0.00002 0.00002 -0.00001 0.00002 2.86727 R5 2.06504 0.00001 0.00006 -0.00004 0.00002 2.06506 R6 2.91709 -0.00001 -0.00005 -0.00007 -0.00012 2.91697 R7 2.67631 0.00002 -0.00002 0.00006 0.00004 2.67635 R8 2.06352 0.00001 0.00001 -0.00001 0.00000 2.06352 R9 2.81086 0.00005 -0.00006 0.00011 0.00005 2.81091 R10 2.71588 -0.00008 0.00041 -0.00015 0.00026 2.71614 R11 2.04271 0.00001 0.00001 -0.00001 0.00000 2.04272 R12 2.80582 0.00000 0.00003 -0.00001 0.00002 2.80584 R13 2.07596 0.00002 0.00005 0.00000 0.00005 2.07600 R14 2.06156 0.00001 0.00007 0.00001 0.00008 2.06164 R15 2.06025 0.00002 0.00005 -0.00005 0.00000 2.06025 R16 2.68528 0.00008 -0.00006 0.00016 0.00010 2.68538 R17 1.82831 0.00007 0.00012 -0.00002 0.00010 1.82841 R18 2.68363 -0.00008 -0.00010 -0.00009 -0.00019 2.68344 R19 1.82111 0.00011 0.00012 0.00002 0.00013 1.82124 A1 1.89257 0.00000 0.00000 -0.00003 -0.00003 1.89254 A2 1.90131 0.00001 0.00006 -0.00002 0.00004 1.90135 A3 1.92930 0.00000 -0.00003 0.00008 0.00005 1.92935 A4 1.89488 0.00000 -0.00001 0.00000 -0.00001 1.89488 A5 1.93025 0.00001 -0.00005 0.00002 -0.00004 1.93022 A6 1.91486 -0.00002 0.00003 -0.00005 -0.00002 1.91484 A7 1.93199 0.00000 0.00002 0.00002 0.00004 1.93203 A8 1.93642 -0.00001 -0.00004 -0.00011 -0.00015 1.93627 A9 1.85403 0.00001 -0.00016 0.00021 0.00005 1.85408 A10 1.91344 0.00000 0.00007 -0.00001 0.00006 1.91350 A11 1.89096 0.00000 0.00005 -0.00003 0.00002 1.89098 A12 1.93593 -0.00001 0.00006 -0.00008 -0.00002 1.93591 A13 1.88418 0.00001 0.00015 0.00002 0.00017 1.88435 A14 1.97614 0.00000 0.00018 -0.00011 0.00006 1.97620 A15 1.83302 -0.00002 -0.00018 0.00008 -0.00010 1.83292 A16 1.93838 -0.00001 0.00009 -0.00006 0.00003 1.93842 A17 1.88027 0.00002 -0.00011 0.00014 0.00003 1.88030 A18 1.94616 0.00000 -0.00014 -0.00005 -0.00019 1.94597 A19 2.06763 0.00002 0.00030 0.00008 0.00038 2.06801 A20 2.11726 -0.00004 0.00002 -0.00017 -0.00015 2.11711 A21 2.08531 0.00001 0.00006 0.00010 0.00016 2.08547 A22 1.94502 -0.00001 0.00009 -0.00008 0.00001 1.94503 A23 1.94717 -0.00001 -0.00004 -0.00001 -0.00005 1.94712 A24 1.94849 0.00000 0.00001 0.00003 0.00004 1.94853 A25 1.86339 0.00002 0.00000 -0.00004 -0.00004 1.86335 A26 1.85781 0.00000 -0.00001 0.00007 0.00007 1.85787 A27 1.89761 0.00000 -0.00007 0.00003 -0.00004 1.89758 A28 1.91496 -0.00001 -0.00008 0.00016 0.00007 1.91503 A29 1.77641 0.00000 -0.00009 0.00009 0.00000 1.77641 A30 1.89396 -0.00001 -0.00003 0.00002 -0.00001 1.89394 A31 1.78296 -0.00004 -0.00006 -0.00005 -0.00011 1.78286 D1 -1.07877 0.00001 -0.00081 0.00004 -0.00077 -1.07953 D2 1.04968 0.00001 -0.00073 -0.00003 -0.00076 1.04892 D3 -3.12794 -0.00001 -0.00079 -0.00005 -0.00084 -3.12878 D4 3.10820 0.00000 -0.00075 0.00001 -0.00074 3.10746 D5 -1.04654 0.00000 -0.00068 -0.00006 -0.00073 -1.04727 D6 1.05902 -0.00001 -0.00073 -0.00008 -0.00081 1.05821 D7 1.01840 0.00000 -0.00073 0.00003 -0.00070 1.01771 D8 -3.13633 0.00001 -0.00066 -0.00004 -0.00069 -3.13702 D9 -1.03077 -0.00001 -0.00071 -0.00006 -0.00077 -1.03154 D10 1.08413 -0.00001 -0.00042 0.00012 -0.00030 1.08383 D11 -1.06919 -0.00001 -0.00077 0.00025 -0.00051 -1.06970 D12 3.08668 0.00001 -0.00057 0.00033 -0.00024 3.08644 D13 -3.05982 -0.00001 -0.00037 0.00006 -0.00031 -3.06013 D14 1.07005 0.00000 -0.00072 0.00020 -0.00052 1.06953 D15 -1.05727 0.00001 -0.00052 0.00027 -0.00025 -1.05751 D16 -0.97223 -0.00001 -0.00023 -0.00003 -0.00026 -0.97249 D17 -3.12555 -0.00001 -0.00057 0.00011 -0.00047 -3.12602 D18 1.03032 0.00000 -0.00037 0.00018 -0.00019 1.03012 D19 2.68636 0.00001 0.00004 0.00004 0.00008 2.68644 D20 0.61004 -0.00001 0.00007 -0.00007 0.00000 0.61004 D21 -1.49095 0.00000 -0.00008 0.00000 -0.00008 -1.49103 D22 1.87909 0.00002 0.00556 0.00132 0.00688 1.88597 D23 -1.08913 0.00002 0.00309 0.00122 0.00430 -1.08482 D24 -0.24409 0.00002 0.00517 0.00141 0.00659 -0.23750 D25 3.07088 0.00002 0.00269 0.00131 0.00401 3.07488 D26 -2.34141 0.00000 0.00535 0.00131 0.00665 -2.33475 D27 0.97356 0.00000 0.00287 0.00121 0.00408 0.97763 D28 -2.87694 0.00000 0.00003 -0.00007 -0.00004 -2.87698 D29 -0.87167 0.00001 0.00007 0.00006 0.00013 -0.87154 D30 1.25952 0.00000 0.00002 0.00005 0.00007 1.25959 D31 1.55978 0.00000 0.00009 -0.00200 -0.00191 1.55787 D32 -0.52128 0.00000 0.00004 -0.00189 -0.00184 -0.52313 D33 -2.64852 0.00000 0.00015 -0.00194 -0.00179 -2.65031 D34 -1.40671 0.00000 -0.00244 -0.00209 -0.00454 -1.41125 D35 2.79541 0.00000 -0.00248 -0.00198 -0.00447 2.79094 D36 0.66817 0.00000 -0.00238 -0.00204 -0.00442 0.66375 D37 1.29855 0.00000 0.00044 -0.00051 -0.00007 1.29848 D38 -1.61040 0.00001 0.00018 0.00068 0.00086 -1.60954 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010587 0.001800 NO RMS Displacement 0.002473 0.001200 NO Predicted change in Energy=-1.854238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.372713 2.680201 -0.419290 2 6 0 1.199164 1.984752 -0.559290 3 1 0 1.370434 1.863724 -1.629199 4 1 0 2.095494 2.406773 -0.110631 5 6 0 0.884978 0.647696 0.085498 6 1 0 0.747028 0.761700 1.163526 7 6 0 -0.380696 0.019445 -0.535830 8 1 0 -0.182970 -0.159130 -1.594796 9 6 0 -1.599484 0.852233 -0.352582 10 1 0 -2.008933 1.363173 -1.212678 11 6 0 -2.125096 1.163018 1.000835 12 1 0 -1.677609 2.081646 1.404248 13 1 0 -1.900816 0.365679 1.710885 14 1 0 -3.203063 1.325456 0.986022 15 8 0 2.017486 -0.173770 -0.134561 16 8 0 2.096978 -1.163359 0.882176 17 1 0 1.389682 -1.770453 0.622693 18 8 0 -0.515261 -1.259475 0.106147 19 8 0 -1.431295 -2.045391 -0.641954 20 1 0 -2.268722 -1.850098 -0.206743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089160 0.000000 3 H 1.768039 1.090270 0.000000 4 H 1.771442 1.087568 1.768238 0.000000 5 C 2.155993 1.517295 2.157447 2.144334 0.000000 6 H 2.515166 2.160642 3.066334 2.479536 1.092782 7 C 2.767820 2.521693 2.768262 3.465782 1.543592 8 H 3.122883 2.752962 2.550723 3.738717 2.148225 9 C 2.689885 3.026179 3.387223 4.015968 2.531068 10 H 2.834831 3.332441 3.441535 4.376063 3.251444 11 C 3.249253 3.762969 4.430214 4.538244 3.188094 12 H 2.808448 3.484349 4.305793 4.078832 3.219032 13 H 3.881184 4.169528 4.909315 4.842982 3.237602 14 H 4.073869 4.711927 5.295846 5.517844 4.240564 15 O 3.306282 2.347182 2.608448 2.581833 1.416265 16 O 4.409065 3.576940 3.999763 3.705606 2.320250 17 H 4.682764 3.941440 4.275352 4.299437 2.527993 18 O 4.072546 3.729218 4.040005 4.506042 2.366093 19 O 5.063125 4.813335 4.909736 5.704587 3.625882 20 H 5.248425 5.182335 5.390669 6.097259 4.033634 6 7 8 9 10 6 H 0.000000 7 C 2.170372 0.000000 8 H 3.053058 1.091968 0.000000 9 C 2.795157 1.487468 2.138332 0.000000 10 H 3.688284 2.216954 2.407813 1.080959 0.000000 11 C 2.904586 2.590759 3.501032 1.484787 2.225577 12 H 2.771113 3.114251 4.031040 2.145696 2.733913 13 H 2.732675 2.734661 3.762173 2.141362 3.090939 14 H 3.994064 3.462290 4.240941 2.141790 2.502329 15 O 2.043085 2.439185 2.640929 3.765991 4.442587 16 O 2.367990 3.090086 3.513122 4.387604 5.256451 17 H 2.667828 2.771308 3.160198 4.094479 4.973810 18 O 2.607024 1.437317 2.052896 2.417702 3.293727 19 O 3.985550 2.319174 2.454424 2.916890 3.503954 20 H 4.218279 2.677337 3.022652 2.787784 3.377055 11 12 13 14 15 11 C 0.000000 12 H 1.098573 0.000000 13 H 1.090973 1.757382 0.000000 14 H 1.090238 1.753210 1.772694 0.000000 15 O 4.498568 4.594405 4.364604 5.545946 0.000000 16 O 4.822035 5.005009 4.359710 5.856229 1.421042 17 H 4.593682 4.985756 4.071191 5.550673 1.875358 18 O 3.043109 3.768184 2.671343 3.831492 2.766135 19 O 3.670695 4.613030 3.401405 4.141507 3.956577 20 H 3.249268 4.289909 2.953357 3.518498 4.602919 16 17 18 19 20 16 O 0.000000 17 H 0.967554 0.000000 18 O 2.726765 2.038805 0.000000 19 O 3.943306 3.103681 1.420013 0.000000 20 H 4.551559 3.752096 1.876529 0.963759 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.407436 2.678298 -0.408566 2 6 0 1.222564 1.972182 -0.561003 3 1 0 1.381971 1.855896 -1.633269 4 1 0 2.129001 2.378478 -0.118171 5 6 0 0.895529 0.635424 0.077988 6 1 0 0.769413 0.744163 1.158008 7 6 0 -0.384761 0.029302 -0.535323 8 1 0 -0.199615 -0.144972 -1.597275 9 6 0 -1.589810 0.877999 -0.334995 10 1 0 -2.000075 1.400414 -1.187777 11 6 0 -2.098131 1.187137 1.025386 12 1 0 -1.633844 2.096628 1.430513 13 1 0 -1.878495 0.381978 1.728026 14 1 0 -3.173773 1.364898 1.021933 15 8 0 2.014122 -0.200486 -0.158250 16 8 0 2.089160 -1.197872 0.851181 17 1 0 1.370890 -1.793156 0.594495 18 8 0 -0.531402 -1.251849 0.099523 19 8 0 -1.465541 -2.019715 -0.644925 20 1 0 -2.295957 -1.815511 -0.200466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8206340 1.3455624 0.9291137 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 508.0681038363 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 = 508.0561233177 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000404 -0.000223 -0.000253 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837046921 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0057 = 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 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 -0.000001766 0.000000400 0.000003470 2 6 0.000001156 -0.000028963 -0.000005962 3 1 -0.000001099 0.000002612 -0.000000251 4 1 0.000006147 0.000000656 0.000001059 5 6 -0.000012919 0.000034305 0.000030779 6 1 -0.000002067 -0.000000614 -0.000003546 7 6 0.000052201 -0.000123061 0.000032258 8 1 -0.000003674 0.000018962 -0.000003726 9 6 -0.000044419 0.000021403 0.000001696 10 1 -0.000003095 -0.000003877 -0.000001686 11 6 0.000019485 -0.000002841 0.000014272 12 1 0.000000214 0.000007343 -0.000008389 13 1 -0.000002007 -0.000004864 -0.000006571 14 1 -0.000003724 0.000000921 0.000001040 15 8 0.000005877 0.000022652 -0.000059353 16 8 0.000012564 -0.000006907 0.000053297 17 1 -0.000018672 -0.000011383 -0.000013096 18 8 -0.000013681 0.000069190 -0.000050080 19 8 0.000045176 -0.000004067 -0.000002793 20 1 -0.000035697 0.000008133 0.000017582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123061 RMS 0.000027316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081885 RMS 0.000014059 Search for a local minimum. Step number 14 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 DE= -3.94D-07 DEPred=-1.85D-07 R= 2.12D+00 Trust test= 2.12D+00 RLast= 1.63D-02 DXMaxT set to 2.73D-01 ITU= 0 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00074 0.00189 0.00398 0.00475 0.00605 Eigenvalues --- 0.00895 0.00952 0.01478 0.03217 0.04531 Eigenvalues --- 0.04960 0.05244 0.05636 0.05721 0.06120 Eigenvalues --- 0.07031 0.07167 0.07911 0.08501 0.15737 Eigenvalues --- 0.15897 0.15991 0.16016 0.16030 0.16046 Eigenvalues --- 0.16154 0.16458 0.17924 0.18473 0.19088 Eigenvalues --- 0.20217 0.21673 0.24868 0.25019 0.27839 Eigenvalues --- 0.30175 0.32617 0.33146 0.33352 0.33833 Eigenvalues --- 0.34116 0.34118 0.34159 0.34328 0.34383 Eigenvalues --- 0.34679 0.35135 0.36122 0.39363 0.40945 Eigenvalues --- 0.43981 0.46809 0.52150 0.53538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.07671479D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33181 -0.03844 -0.71108 0.41525 0.00247 Iteration 1 RMS(Cart)= 0.00104476 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05821 0.00000 0.00003 -0.00002 0.00002 2.05823 R2 2.06031 0.00000 0.00002 -0.00002 0.00000 2.06031 R3 2.05521 0.00001 0.00003 -0.00001 0.00002 2.05523 R4 2.86727 -0.00002 -0.00005 -0.00002 -0.00007 2.86721 R5 2.06506 0.00000 0.00002 -0.00004 -0.00002 2.06504 R6 2.91697 0.00000 0.00001 -0.00002 -0.00001 2.91696 R7 2.67635 0.00000 0.00000 0.00002 0.00002 2.67637 R8 2.06352 0.00000 0.00003 -0.00004 -0.00001 2.06351 R9 2.81091 0.00004 0.00013 0.00005 0.00018 2.81108 R10 2.71614 -0.00008 -0.00012 -0.00008 -0.00020 2.71594 R11 2.04272 0.00000 0.00002 -0.00002 0.00000 2.04272 R12 2.80584 -0.00001 0.00003 -0.00003 0.00000 2.80584 R13 2.07600 0.00000 0.00004 -0.00003 0.00001 2.07601 R14 2.06164 0.00000 0.00003 -0.00003 0.00000 2.06164 R15 2.06025 0.00000 0.00003 -0.00002 0.00001 2.06026 R16 2.68538 0.00004 0.00010 0.00003 0.00013 2.68551 R17 1.82841 0.00002 0.00008 -0.00003 0.00005 1.82847 R18 2.68344 -0.00002 -0.00013 0.00004 -0.00009 2.68335 R19 1.82124 0.00004 0.00013 -0.00004 0.00009 1.82133 A1 1.89254 0.00000 0.00000 0.00000 0.00000 1.89254 A2 1.90135 0.00000 0.00001 -0.00002 -0.00001 1.90135 A3 1.92935 0.00000 -0.00002 0.00000 -0.00002 1.92933 A4 1.89488 0.00000 -0.00001 0.00000 0.00000 1.89487 A5 1.93022 0.00001 0.00004 -0.00001 0.00003 1.93025 A6 1.91484 0.00000 -0.00003 0.00002 0.00000 1.91483 A7 1.93203 0.00000 0.00006 -0.00001 0.00005 1.93208 A8 1.93627 0.00001 -0.00004 0.00004 -0.00001 1.93626 A9 1.85408 0.00000 -0.00004 0.00001 -0.00003 1.85405 A10 1.91350 0.00000 0.00003 0.00003 0.00005 1.91356 A11 1.89098 0.00000 0.00006 -0.00006 0.00000 1.89097 A12 1.93591 -0.00001 -0.00006 0.00000 -0.00006 1.93585 A13 1.88435 0.00000 0.00012 -0.00007 0.00005 1.88440 A14 1.97620 0.00000 -0.00008 0.00002 -0.00006 1.97614 A15 1.83292 0.00000 -0.00002 0.00009 0.00007 1.83299 A16 1.93842 0.00000 -0.00003 -0.00005 -0.00007 1.93834 A17 1.88030 0.00001 0.00016 -0.00002 0.00014 1.88045 A18 1.94597 -0.00001 -0.00013 0.00002 -0.00011 1.94586 A19 2.06801 0.00001 0.00010 0.00004 0.00014 2.06815 A20 2.11711 -0.00002 -0.00013 -0.00003 -0.00015 2.11695 A21 2.08547 0.00001 0.00004 0.00003 0.00007 2.08555 A22 1.94503 -0.00001 -0.00003 -0.00003 -0.00006 1.94497 A23 1.94712 -0.00001 -0.00004 -0.00001 -0.00005 1.94708 A24 1.94853 0.00000 0.00003 -0.00001 0.00002 1.94855 A25 1.86335 0.00001 0.00008 0.00003 0.00012 1.86347 A26 1.85787 0.00000 -0.00003 0.00003 0.00000 1.85787 A27 1.89758 0.00000 -0.00001 -0.00002 -0.00002 1.89756 A28 1.91503 -0.00004 -0.00012 -0.00003 -0.00015 1.91489 A29 1.77641 -0.00001 -0.00007 -0.00008 -0.00015 1.77627 A30 1.89394 0.00002 0.00009 0.00001 0.00010 1.89404 A31 1.78286 0.00000 0.00006 -0.00004 0.00002 1.78288 D1 -1.07953 0.00000 0.00001 0.00010 0.00011 -1.07942 D2 1.04892 0.00001 0.00006 0.00015 0.00020 1.04913 D3 -3.12878 0.00000 -0.00007 0.00017 0.00010 -3.12868 D4 3.10746 0.00000 0.00000 0.00010 0.00010 3.10756 D5 -1.04727 0.00001 0.00004 0.00015 0.00019 -1.04708 D6 1.05821 0.00000 -0.00008 0.00018 0.00009 1.05831 D7 1.01771 0.00000 -0.00001 0.00009 0.00009 1.01780 D8 -3.13702 0.00001 0.00004 0.00014 0.00018 -3.13684 D9 -1.03154 0.00000 -0.00008 0.00017 0.00008 -1.03146 D10 1.08383 -0.00001 -0.00053 -0.00021 -0.00074 1.08309 D11 -1.06970 -0.00001 -0.00053 -0.00011 -0.00064 -1.07034 D12 3.08644 0.00000 -0.00031 -0.00021 -0.00052 3.08592 D13 -3.06013 0.00000 -0.00047 -0.00018 -0.00065 -3.06078 D14 1.06953 0.00000 -0.00046 -0.00009 -0.00055 1.06898 D15 -1.05751 0.00001 -0.00024 -0.00019 -0.00043 -1.05794 D16 -0.97249 -0.00001 -0.00042 -0.00024 -0.00066 -0.97315 D17 -3.12602 0.00000 -0.00042 -0.00014 -0.00056 -3.12657 D18 1.03012 0.00000 -0.00019 -0.00024 -0.00044 1.02969 D19 2.68644 0.00000 -0.00007 -0.00006 -0.00013 2.68631 D20 0.61004 0.00000 -0.00015 -0.00001 -0.00017 0.60987 D21 -1.49103 0.00000 -0.00018 -0.00001 -0.00019 -1.49122 D22 1.88597 0.00000 0.00196 0.00032 0.00228 1.88825 D23 -1.08482 0.00001 0.00178 0.00008 0.00185 -1.08297 D24 -0.23750 0.00001 0.00188 0.00044 0.00232 -0.23519 D25 3.07488 0.00001 0.00170 0.00019 0.00189 3.07677 D26 -2.33475 0.00000 0.00178 0.00047 0.00226 -2.33250 D27 0.97763 0.00000 0.00160 0.00022 0.00183 0.97946 D28 -2.87698 0.00000 -0.00015 0.00003 -0.00012 -2.87710 D29 -0.87154 0.00000 0.00005 -0.00001 0.00004 -0.87151 D30 1.25959 0.00000 0.00004 -0.00006 -0.00003 1.25956 D31 1.55787 0.00000 -0.00027 0.00003 -0.00023 1.55764 D32 -0.52313 0.00000 -0.00033 0.00001 -0.00031 -0.52344 D33 -2.65031 0.00000 -0.00031 0.00004 -0.00026 -2.65057 D34 -1.41125 0.00000 -0.00045 -0.00022 -0.00067 -1.41192 D35 2.79094 0.00000 -0.00051 -0.00024 -0.00075 2.79019 D36 0.66375 0.00000 -0.00050 -0.00021 -0.00070 0.66305 D37 1.29848 0.00000 0.00037 0.00016 0.00054 1.29902 D38 -1.60954 0.00000 0.00087 -0.00020 0.00067 -1.60887 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003571 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-5.455667D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.372459 2.680129 -0.419256 2 6 0 1.198945 1.984671 -0.559067 3 1 0 1.370452 1.863634 -1.628936 4 1 0 2.095184 2.406709 -0.110213 5 6 0 0.884611 0.647674 0.085690 6 1 0 0.746320 0.761686 1.163662 7 6 0 -0.380773 0.019295 -0.536087 8 1 0 -0.182934 -0.158665 -1.595131 9 6 0 -1.599882 0.851721 -0.352569 10 1 0 -2.010733 1.361283 -1.212812 11 6 0 -2.124214 1.163551 1.001102 12 1 0 -1.676547 2.082676 1.403195 13 1 0 -1.899029 0.366843 1.711577 14 1 0 -3.202243 1.325697 0.987255 15 8 0 2.017238 -0.173745 -0.134002 16 8 0 2.096413 -1.163149 0.883037 17 1 0 1.389474 -1.770497 0.623072 18 8 0 -0.515179 -1.259813 0.105314 19 8 0 -1.430951 -2.045661 -0.643089 20 1 0 -2.268598 -1.850221 -0.208261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089169 0.000000 3 H 1.768044 1.090267 0.000000 4 H 1.771454 1.087580 1.768243 0.000000 5 C 2.155955 1.517260 2.157438 2.144310 0.000000 6 H 2.515119 2.160638 3.066339 2.479575 1.092771 7 C 2.767860 2.521655 2.768158 3.465758 1.543588 8 H 3.122482 2.752618 2.550264 3.738441 2.148254 9 C 2.690288 3.026491 3.387619 4.016247 2.531089 10 H 2.837021 3.334371 3.443534 4.378036 3.252440 11 C 3.248200 3.761882 4.429436 4.536936 3.187027 12 H 2.806546 3.482604 4.304184 4.076930 3.217853 13 H 3.879613 4.167809 4.908046 4.840838 3.235897 14 H 4.073236 4.711244 5.295599 5.516862 4.239683 15 O 3.306247 2.347136 2.608462 2.581741 1.416276 16 O 4.408942 3.576854 3.999805 3.705459 2.320195 17 H 4.682824 3.941452 4.275372 4.299393 2.528086 18 O 4.072618 3.729116 4.039697 4.505977 2.366074 19 O 5.063150 4.813211 4.909415 5.704489 3.625880 20 H 5.248217 5.182019 5.390151 6.097021 4.033438 6 7 8 9 10 6 H 0.000000 7 C 2.170399 0.000000 8 H 3.053113 1.091963 0.000000 9 C 2.794946 1.487561 2.138359 0.000000 10 H 3.688968 2.217128 2.407749 1.080959 0.000000 11 C 2.903083 2.590725 3.501035 1.484785 2.225622 12 H 2.769959 3.114062 4.030439 2.145655 2.734151 13 H 2.730198 2.734572 3.762374 2.141330 3.090864 14 H 3.992540 3.462362 4.241258 2.141809 2.502251 15 O 2.043085 2.439138 2.641190 3.766020 4.443500 16 O 2.367803 3.090071 3.513649 4.387370 5.256804 17 H 2.667927 2.771422 3.160838 4.094404 4.973924 18 O 2.607286 1.437212 2.052908 2.417605 3.293067 19 O 3.985732 2.319131 2.454524 2.916807 3.502571 20 H 4.218290 2.677022 3.022378 2.787202 3.374815 11 12 13 14 15 11 C 0.000000 12 H 1.098578 0.000000 13 H 1.090975 1.757464 0.000000 14 H 1.090243 1.753218 1.772685 0.000000 15 O 4.497605 4.593305 4.362974 5.545135 0.000000 16 O 4.820910 5.004115 4.357856 5.854996 1.421110 17 H 4.593207 4.985580 4.070297 5.550037 1.875330 18 O 3.043703 3.769019 2.672290 3.831840 2.765854 19 O 3.671924 4.614191 3.403487 4.142651 3.956418 20 H 3.250574 4.291269 2.955966 3.519575 4.602660 16 17 18 19 20 16 O 0.000000 17 H 0.967583 0.000000 18 O 2.726648 2.038767 0.000000 19 O 3.943373 3.103817 1.419966 0.000000 20 H 4.551519 3.752195 1.876537 0.963807 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.407364 2.678067 -0.409778 2 6 0 1.222401 1.971791 -0.562023 3 1 0 1.381649 1.855025 -1.634259 4 1 0 2.128951 2.378194 -0.119492 5 6 0 0.895308 0.635397 0.077618 6 1 0 0.769250 0.744614 1.157585 7 6 0 -0.384982 0.029021 -0.535432 8 1 0 -0.200115 -0.145104 -1.597453 9 6 0 -1.590192 0.877569 -0.334756 10 1 0 -2.002133 1.398313 -1.187752 11 6 0 -2.096696 1.188356 1.025925 12 1 0 -1.631995 2.098471 1.429185 13 1 0 -1.875973 0.384085 1.729244 14 1 0 -3.172378 1.365932 1.023749 15 8 0 2.013852 -0.200688 -0.158305 16 8 0 2.088838 -1.197470 0.851822 17 1 0 1.370761 -1.793042 0.595158 18 8 0 -0.531378 -1.252035 0.099426 19 8 0 -1.465606 -2.020050 -0.644668 20 1 0 -2.296061 -1.815420 -0.200377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8201843 1.3458188 0.9292793 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 508.0759798018 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 = 508.0639984325 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 -0.000100 0.000043 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 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) = -497.837047023 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0057 = 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 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 0.000000369 -0.000000024 -0.000000203 2 6 -0.000002160 -0.000003658 -0.000002404 3 1 -0.000001148 0.000001066 -0.000000053 4 1 -0.000000933 -0.000000736 -0.000001064 5 6 -0.000009770 0.000010411 0.000003260 6 1 0.000001844 0.000000232 -0.000002206 7 6 0.000010685 -0.000036887 0.000012305 8 1 0.000000192 0.000003623 -0.000001267 9 6 -0.000007498 0.000009924 -0.000001608 10 1 0.000001035 -0.000001701 0.000000609 11 6 0.000002005 0.000000297 0.000004078 12 1 -0.000000201 -0.000000371 -0.000001758 13 1 -0.000000223 0.000000776 -0.000001167 14 1 0.000000949 -0.000000223 0.000001058 15 8 0.000006489 0.000003525 -0.000010277 16 8 -0.000006135 -0.000009436 0.000003692 17 1 0.000003457 0.000001113 0.000004475 18 8 0.000006491 0.000025862 -0.000006161 19 8 -0.000007375 -0.000001865 -0.000000234 20 1 0.000001926 -0.000001929 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036887 RMS 0.000007339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024493 RMS 0.000003738 Search for a local minimum. Step number 15 out of a maximum of 98 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 3 2 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.02D-07 DEPred=-5.46D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.66D-03 DXMaxT set to 2.73D-01 ITU= 0 0 0 0 1 1 1 1 1 1 0 0 -1 1 0 Eigenvalues --- 0.00077 0.00195 0.00391 0.00461 0.00602 Eigenvalues --- 0.00849 0.00952 0.01486 0.03200 0.04492 Eigenvalues --- 0.04852 0.05251 0.05633 0.05719 0.06074 Eigenvalues --- 0.07026 0.07161 0.07862 0.08497 0.15728 Eigenvalues --- 0.15764 0.15975 0.16018 0.16030 0.16050 Eigenvalues --- 0.16137 0.16296 0.18004 0.18533 0.19055 Eigenvalues --- 0.20188 0.21203 0.24817 0.25067 0.27409 Eigenvalues --- 0.29689 0.30795 0.33153 0.33280 0.33799 Eigenvalues --- 0.34092 0.34121 0.34128 0.34175 0.34375 Eigenvalues --- 0.34458 0.35056 0.36066 0.37783 0.41131 Eigenvalues --- 0.41583 0.46899 0.52144 0.56282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.32126766D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11700 -0.09964 -0.10607 0.10821 -0.01950 Iteration 1 RMS(Cart)= 0.00008592 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R2 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R3 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R4 2.86721 0.00000 -0.00001 -0.00001 -0.00001 2.86719 R5 2.06504 0.00000 -0.00001 0.00000 -0.00001 2.06503 R6 2.91696 -0.00001 0.00001 -0.00002 -0.00001 2.91694 R7 2.67637 0.00001 0.00001 0.00001 0.00002 2.67639 R8 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R9 2.81108 0.00001 0.00003 0.00001 0.00005 2.81113 R10 2.71594 -0.00002 -0.00006 -0.00003 -0.00010 2.71584 R11 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 R12 2.80584 0.00000 0.00000 0.00001 0.00001 2.80584 R13 2.07601 0.00000 0.00000 0.00000 0.00000 2.07601 R14 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R15 2.06026 0.00000 0.00001 0.00000 0.00000 2.06026 R16 2.68551 0.00001 0.00003 0.00001 0.00004 2.68555 R17 1.82847 0.00000 0.00001 -0.00001 0.00000 1.82846 R18 2.68335 0.00001 -0.00001 0.00002 0.00001 2.68336 R19 1.82133 0.00000 0.00001 -0.00001 0.00000 1.82133 A1 1.89254 0.00000 0.00000 0.00000 0.00000 1.89253 A2 1.90135 0.00000 0.00000 0.00000 -0.00001 1.90134 A3 1.92933 0.00000 0.00000 -0.00001 -0.00001 1.92933 A4 1.89487 0.00000 0.00000 0.00000 0.00000 1.89488 A5 1.93025 0.00000 0.00001 0.00001 0.00003 1.93027 A6 1.91483 0.00000 -0.00001 0.00000 -0.00001 1.91482 A7 1.93208 0.00000 0.00001 0.00000 0.00000 1.93208 A8 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93625 A9 1.85405 0.00000 0.00001 0.00001 0.00002 1.85407 A10 1.91356 0.00000 0.00000 0.00002 0.00002 1.91358 A11 1.89097 0.00000 0.00000 0.00000 -0.00001 1.89097 A12 1.93585 0.00000 -0.00001 -0.00001 -0.00002 1.93582 A13 1.88440 0.00000 0.00000 -0.00001 -0.00002 1.88439 A14 1.97614 -0.00001 -0.00002 -0.00002 -0.00005 1.97609 A15 1.83299 0.00000 0.00002 0.00001 0.00002 1.83302 A16 1.93834 0.00000 -0.00002 0.00000 -0.00002 1.93832 A17 1.88045 0.00000 0.00004 0.00002 0.00006 1.88050 A18 1.94586 0.00000 0.00000 0.00001 0.00001 1.94587 A19 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A20 2.11695 0.00000 -0.00002 -0.00001 -0.00003 2.11693 A21 2.08555 0.00000 0.00000 0.00002 0.00002 2.08556 A22 1.94497 0.00000 -0.00001 0.00000 -0.00001 1.94495 A23 1.94708 0.00000 0.00000 0.00000 -0.00001 1.94707 A24 1.94855 0.00000 0.00000 0.00001 0.00001 1.94856 A25 1.86347 0.00000 0.00003 -0.00001 0.00002 1.86349 A26 1.85787 0.00000 -0.00001 0.00000 0.00000 1.85787 A27 1.89756 0.00000 0.00000 0.00000 -0.00001 1.89755 A28 1.91489 -0.00001 -0.00001 -0.00002 -0.00003 1.91485 A29 1.77627 0.00001 -0.00002 0.00005 0.00003 1.77630 A30 1.89404 0.00000 0.00001 -0.00001 0.00000 1.89404 A31 1.78288 0.00000 -0.00001 0.00002 0.00001 1.78290 D1 -1.07942 0.00000 0.00008 0.00004 0.00011 -1.07931 D2 1.04913 0.00000 0.00008 0.00005 0.00013 1.04926 D3 -3.12868 0.00000 0.00007 0.00004 0.00011 -3.12857 D4 3.10756 0.00000 0.00007 0.00003 0.00010 3.10767 D5 -1.04708 0.00000 0.00007 0.00005 0.00012 -1.04695 D6 1.05831 0.00000 0.00006 0.00004 0.00010 1.05841 D7 1.01780 0.00000 0.00007 0.00002 0.00009 1.01789 D8 -3.13684 0.00000 0.00007 0.00004 0.00011 -3.13673 D9 -1.03146 0.00000 0.00006 0.00003 0.00009 -1.03137 D10 1.08309 0.00000 -0.00010 0.00007 -0.00003 1.08305 D11 -1.07034 0.00000 -0.00006 0.00009 0.00004 -1.07030 D12 3.08592 0.00000 -0.00005 0.00009 0.00003 3.08596 D13 -3.06078 0.00000 -0.00010 0.00007 -0.00002 -3.06080 D14 1.06898 0.00000 -0.00005 0.00010 0.00005 1.06903 D15 -1.05794 0.00000 -0.00005 0.00009 0.00004 -1.05790 D16 -0.97315 0.00000 -0.00011 0.00008 -0.00003 -0.97318 D17 -3.12657 0.00000 -0.00006 0.00010 0.00004 -3.12654 D18 1.02969 0.00000 -0.00006 0.00010 0.00004 1.02972 D19 2.68631 0.00000 -0.00001 0.00002 0.00001 2.68632 D20 0.60987 0.00000 -0.00002 0.00002 0.00000 0.60987 D21 -1.49122 0.00000 -0.00001 0.00000 -0.00001 -1.49123 D22 1.88825 0.00000 -0.00010 0.00008 -0.00001 1.88824 D23 -1.08297 0.00000 0.00003 0.00002 0.00005 -1.08293 D24 -0.23519 0.00000 -0.00006 0.00012 0.00006 -0.23513 D25 3.07677 0.00000 0.00006 0.00005 0.00012 3.07689 D26 -2.33250 0.00000 -0.00009 0.00009 -0.00001 -2.33251 D27 0.97946 0.00000 0.00003 0.00002 0.00005 0.97951 D28 -2.87710 0.00000 -0.00001 0.00002 0.00001 -2.87708 D29 -0.87151 0.00000 0.00001 0.00002 0.00003 -0.87148 D30 1.25956 0.00000 0.00001 0.00004 0.00005 1.25961 D31 1.55764 0.00000 0.00019 -0.00009 0.00010 1.55773 D32 -0.52344 0.00000 0.00016 -0.00008 0.00008 -0.52336 D33 -2.65057 0.00000 0.00017 -0.00008 0.00009 -2.65048 D34 -1.41192 0.00000 0.00031 -0.00015 0.00016 -1.41176 D35 2.79019 0.00000 0.00028 -0.00014 0.00014 2.79033 D36 0.66305 0.00000 0.00029 -0.00014 0.00015 0.66320 D37 1.29902 0.00000 0.00003 -0.00007 -0.00003 1.29899 D38 -1.60887 0.00000 0.00017 -0.00015 0.00002 -1.60885 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000345 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.909030D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5436 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4163 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4876 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4372 -DE/DX = 0.0 ! ! R11 R(9,10) 1.081 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4848 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0986 -DE/DX = 0.0 ! ! R14 R(11,13) 1.091 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4211 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9676 -DE/DX = 0.0 ! ! R18 R(18,19) 1.42 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9638 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4344 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9392 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5427 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5683 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.595 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.712 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6999 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.9396 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.2292 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6387 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.3449 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.9158 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9682 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.2242 -DE/DX = 0.0 ! ! A15 A(5,7,18) 105.0227 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.059 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.7417 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.4897 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.4963 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.2924 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4931 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4383 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5592 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6439 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.7689 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.4483 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7219 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7148 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.7725 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.5204 -DE/DX = 0.0 ! ! A31 A(18,19,20) 102.1515 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.8463 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.1104 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.2599 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.0502 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.993 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.6367 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.3154 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.7278 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.0982 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.0563 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.326 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 176.8102 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.3695 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.2483 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.6155 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -55.7573 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -179.1395 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 58.9967 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 153.9144 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 34.9429 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.4407 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 108.189 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -62.0498 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -13.4752 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 176.286 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -133.6423 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 56.1188 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -164.8454 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -49.9338 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 72.1677 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 89.2461 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -29.9907 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -151.8666 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -80.8972 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 159.866 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 37.9901 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 74.4285 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) -92.1815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.372459 2.680129 -0.419256 2 6 0 1.198945 1.984671 -0.559067 3 1 0 1.370452 1.863634 -1.628936 4 1 0 2.095184 2.406709 -0.110213 5 6 0 0.884611 0.647674 0.085690 6 1 0 0.746320 0.761686 1.163662 7 6 0 -0.380773 0.019295 -0.536087 8 1 0 -0.182934 -0.158665 -1.595131 9 6 0 -1.599882 0.851721 -0.352569 10 1 0 -2.010733 1.361283 -1.212812 11 6 0 -2.124214 1.163551 1.001102 12 1 0 -1.676547 2.082676 1.403195 13 1 0 -1.899029 0.366843 1.711577 14 1 0 -3.202243 1.325697 0.987255 15 8 0 2.017238 -0.173745 -0.134002 16 8 0 2.096413 -1.163149 0.883037 17 1 0 1.389474 -1.770497 0.623072 18 8 0 -0.515179 -1.259813 0.105314 19 8 0 -1.430951 -2.045661 -0.643089 20 1 0 -2.268598 -1.850221 -0.208261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089169 0.000000 3 H 1.768044 1.090267 0.000000 4 H 1.771454 1.087580 1.768243 0.000000 5 C 2.155955 1.517260 2.157438 2.144310 0.000000 6 H 2.515119 2.160638 3.066339 2.479575 1.092771 7 C 2.767860 2.521655 2.768158 3.465758 1.543588 8 H 3.122482 2.752618 2.550264 3.738441 2.148254 9 C 2.690288 3.026491 3.387619 4.016247 2.531089 10 H 2.837021 3.334371 3.443534 4.378036 3.252440 11 C 3.248200 3.761882 4.429436 4.536936 3.187027 12 H 2.806546 3.482604 4.304184 4.076930 3.217853 13 H 3.879613 4.167809 4.908046 4.840838 3.235897 14 H 4.073236 4.711244 5.295599 5.516862 4.239683 15 O 3.306247 2.347136 2.608462 2.581741 1.416276 16 O 4.408942 3.576854 3.999805 3.705459 2.320195 17 H 4.682824 3.941452 4.275372 4.299393 2.528086 18 O 4.072618 3.729116 4.039697 4.505977 2.366074 19 O 5.063150 4.813211 4.909415 5.704489 3.625880 20 H 5.248217 5.182019 5.390151 6.097021 4.033438 6 7 8 9 10 6 H 0.000000 7 C 2.170399 0.000000 8 H 3.053113 1.091963 0.000000 9 C 2.794946 1.487561 2.138359 0.000000 10 H 3.688968 2.217128 2.407749 1.080959 0.000000 11 C 2.903083 2.590725 3.501035 1.484785 2.225622 12 H 2.769959 3.114062 4.030439 2.145655 2.734151 13 H 2.730198 2.734572 3.762374 2.141330 3.090864 14 H 3.992540 3.462362 4.241258 2.141809 2.502251 15 O 2.043085 2.439138 2.641190 3.766020 4.443500 16 O 2.367803 3.090071 3.513649 4.387370 5.256804 17 H 2.667927 2.771422 3.160838 4.094404 4.973924 18 O 2.607286 1.437212 2.052908 2.417605 3.293067 19 O 3.985732 2.319131 2.454524 2.916807 3.502571 20 H 4.218290 2.677022 3.022378 2.787202 3.374815 11 12 13 14 15 11 C 0.000000 12 H 1.098578 0.000000 13 H 1.090975 1.757464 0.000000 14 H 1.090243 1.753218 1.772685 0.000000 15 O 4.497605 4.593305 4.362974 5.545135 0.000000 16 O 4.820910 5.004115 4.357856 5.854996 1.421110 17 H 4.593207 4.985580 4.070297 5.550037 1.875330 18 O 3.043703 3.769019 2.672290 3.831840 2.765854 19 O 3.671924 4.614191 3.403487 4.142651 3.956418 20 H 3.250574 4.291269 2.955966 3.519575 4.602660 16 17 18 19 20 16 O 0.000000 17 H 0.967583 0.000000 18 O 2.726648 2.038767 0.000000 19 O 3.943373 3.103817 1.419966 0.000000 20 H 4.551519 3.752195 1.876537 0.963807 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.407364 2.678067 -0.409778 2 6 0 1.222401 1.971791 -0.562023 3 1 0 1.381649 1.855025 -1.634259 4 1 0 2.128951 2.378194 -0.119492 5 6 0 0.895308 0.635397 0.077618 6 1 0 0.769250 0.744614 1.157585 7 6 0 -0.384982 0.029021 -0.535432 8 1 0 -0.200115 -0.145104 -1.597453 9 6 0 -1.590192 0.877569 -0.334756 10 1 0 -2.002133 1.398313 -1.187752 11 6 0 -2.096696 1.188356 1.025925 12 1 0 -1.631995 2.098471 1.429185 13 1 0 -1.875973 0.384085 1.729244 14 1 0 -3.172378 1.365932 1.023749 15 8 0 2.013852 -0.200688 -0.158305 16 8 0 2.088838 -1.197470 0.851822 17 1 0 1.370761 -1.793042 0.595158 18 8 0 -0.531378 -1.252035 0.099426 19 8 0 -1.465606 -2.020050 -0.644668 20 1 0 -2.296061 -1.815420 -0.200377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8201843 1.3458188 0.9292793 ********************************************************************** 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 -- -19.32952 -19.32216 -19.30855 -19.29544 -10.35383 Alpha occ. eigenvalues -- -10.35314 -10.31436 -10.29740 -10.28935 -1.25313 Alpha occ. eigenvalues -- -1.22949 -1.03627 -1.00946 -0.90585 -0.85523 Alpha occ. eigenvalues -- -0.79611 -0.73111 -0.67346 -0.65333 -0.63125 Alpha occ. eigenvalues -- -0.59144 -0.58129 -0.55799 -0.53238 -0.52458 Alpha occ. eigenvalues -- -0.51972 -0.51381 -0.48582 -0.47856 -0.47300 Alpha occ. eigenvalues -- -0.45401 -0.44107 -0.39811 -0.38886 -0.37591 Alpha occ. eigenvalues -- -0.35633 -0.29638 Alpha virt. eigenvalues -- 0.02304 0.03359 0.03457 0.04267 0.05195 Alpha virt. eigenvalues -- 0.05455 0.05757 0.05890 0.06453 0.07820 Alpha virt. eigenvalues -- 0.08343 0.09597 0.09838 0.10381 0.10935 Alpha virt. eigenvalues -- 0.11330 0.11619 0.12026 0.12319 0.12758 Alpha virt. eigenvalues -- 0.13217 0.13581 0.13912 0.14257 0.14880 Alpha virt. eigenvalues -- 0.15295 0.15977 0.16098 0.16537 0.17787 Alpha virt. eigenvalues -- 0.18281 0.18723 0.19459 0.19873 0.20383 Alpha virt. eigenvalues -- 0.20738 0.21058 0.21927 0.22594 0.23192 Alpha virt. eigenvalues -- 0.23270 0.23985 0.24657 0.25075 0.25750 Alpha virt. eigenvalues -- 0.25998 0.26230 0.27021 0.27398 0.27846 Alpha virt. eigenvalues -- 0.28388 0.28616 0.29525 0.29667 0.30170 Alpha virt. eigenvalues -- 0.30996 0.31446 0.32091 0.32476 0.32711 Alpha virt. eigenvalues -- 0.33107 0.33579 0.34186 0.35098 0.35987 Alpha virt. eigenvalues -- 0.36092 0.36433 0.36764 0.37301 0.38386 Alpha virt. eigenvalues -- 0.38568 0.38857 0.39363 0.40184 0.40363 Alpha virt. eigenvalues -- 0.41264 0.41515 0.41552 0.42127 0.42262 Alpha virt. eigenvalues -- 0.43066 0.43356 0.43722 0.44255 0.45004 Alpha virt. eigenvalues -- 0.45334 0.46311 0.46513 0.46665 0.47667 Alpha virt. eigenvalues -- 0.48126 0.48568 0.49256 0.49931 0.50245 Alpha virt. eigenvalues -- 0.50394 0.50605 0.51526 0.52125 0.53047 Alpha virt. eigenvalues -- 0.53547 0.54202 0.54793 0.54889 0.55289 Alpha virt. eigenvalues -- 0.55587 0.56240 0.56679 0.57400 0.57680 Alpha virt. eigenvalues -- 0.58750 0.58920 0.59656 0.61074 0.61312 Alpha virt. eigenvalues -- 0.61685 0.62826 0.62980 0.64115 0.64382 Alpha virt. eigenvalues -- 0.65294 0.66005 0.66991 0.67832 0.69006 Alpha virt. eigenvalues -- 0.69438 0.70312 0.70500 0.71530 0.72024 Alpha virt. eigenvalues -- 0.73453 0.74533 0.75008 0.75362 0.75798 Alpha virt. eigenvalues -- 0.76425 0.76978 0.78034 0.78517 0.79781 Alpha virt. eigenvalues -- 0.80318 0.81401 0.82153 0.82378 0.82594 Alpha virt. eigenvalues -- 0.83233 0.83640 0.84578 0.85197 0.86702 Alpha virt. eigenvalues -- 0.87508 0.87881 0.88454 0.88849 0.89025 Alpha virt. eigenvalues -- 0.89797 0.90214 0.90752 0.91235 0.91371 Alpha virt. eigenvalues -- 0.92592 0.92874 0.94307 0.94629 0.95370 Alpha virt. eigenvalues -- 0.95530 0.96411 0.96745 0.97847 0.98701 Alpha virt. eigenvalues -- 0.98827 0.99618 0.99988 1.01191 1.01963 Alpha virt. eigenvalues -- 1.02154 1.03296 1.04003 1.04364 1.04979 Alpha virt. eigenvalues -- 1.05116 1.06166 1.06583 1.07142 1.07782 Alpha virt. eigenvalues -- 1.07921 1.08475 1.09592 1.10622 1.11464 Alpha virt. eigenvalues -- 1.12441 1.13106 1.13348 1.14190 1.14552 Alpha virt. eigenvalues -- 1.15453 1.16377 1.16542 1.17144 1.17484 Alpha virt. eigenvalues -- 1.17971 1.19262 1.19918 1.20839 1.22288 Alpha virt. eigenvalues -- 1.22846 1.23293 1.24422 1.24568 1.25161 Alpha virt. eigenvalues -- 1.25741 1.26279 1.27195 1.28197 1.28979 Alpha virt. eigenvalues -- 1.29750 1.31069 1.31913 1.33129 1.33960 Alpha virt. eigenvalues -- 1.34436 1.35558 1.35972 1.36378 1.37787 Alpha virt. eigenvalues -- 1.38307 1.39303 1.39463 1.41364 1.42175 Alpha virt. eigenvalues -- 1.42564 1.43308 1.44214 1.44324 1.45028 Alpha virt. eigenvalues -- 1.45644 1.46764 1.47231 1.47759 1.48087 Alpha virt. eigenvalues -- 1.49042 1.50417 1.51603 1.52854 1.53436 Alpha virt. eigenvalues -- 1.53738 1.54883 1.55635 1.56031 1.56944 Alpha virt. eigenvalues -- 1.57768 1.58218 1.58880 1.60356 1.61219 Alpha virt. eigenvalues -- 1.62030 1.62209 1.62596 1.62814 1.63756 Alpha virt. eigenvalues -- 1.64538 1.65525 1.66836 1.67140 1.67309 Alpha virt. eigenvalues -- 1.67794 1.68796 1.68987 1.70671 1.71582 Alpha virt. eigenvalues -- 1.72108 1.73188 1.74694 1.74949 1.75565 Alpha virt. eigenvalues -- 1.76469 1.77391 1.77546 1.79489 1.80658 Alpha virt. eigenvalues -- 1.81287 1.83018 1.83171 1.83886 1.84526 Alpha virt. eigenvalues -- 1.85056 1.86996 1.87228 1.87892 1.89339 Alpha virt. eigenvalues -- 1.90246 1.92174 1.92391 1.94085 1.94784 Alpha virt. eigenvalues -- 1.95572 1.96639 1.97681 1.98686 2.00354 Alpha virt. eigenvalues -- 2.00670 2.02030 2.02917 2.05327 2.05880 Alpha virt. eigenvalues -- 2.06431 2.07429 2.07558 2.09309 2.10290 Alpha virt. eigenvalues -- 2.10769 2.11459 2.12937 2.13860 2.14782 Alpha virt. eigenvalues -- 2.16136 2.16202 2.17373 2.19153 2.19724 Alpha virt. eigenvalues -- 2.20510 2.22188 2.23508 2.24449 2.25261 Alpha virt. eigenvalues -- 2.27300 2.27832 2.28181 2.30039 2.30848 Alpha virt. eigenvalues -- 2.31592 2.34081 2.35014 2.37361 2.37918 Alpha virt. eigenvalues -- 2.39879 2.41437 2.42340 2.43989 2.45663 Alpha virt. eigenvalues -- 2.47449 2.48435 2.50285 2.51283 2.52534 Alpha virt. eigenvalues -- 2.53605 2.55492 2.56312 2.57865 2.59881 Alpha virt. eigenvalues -- 2.60998 2.61889 2.64293 2.65804 2.67220 Alpha virt. eigenvalues -- 2.69121 2.69542 2.70712 2.73415 2.75548 Alpha virt. eigenvalues -- 2.76343 2.77372 2.81485 2.83169 2.83644 Alpha virt. eigenvalues -- 2.85356 2.85981 2.86646 2.90783 2.92732 Alpha virt. eigenvalues -- 2.94215 2.96436 2.98009 3.00813 3.02271 Alpha virt. eigenvalues -- 3.03950 3.05752 3.06930 3.08635 3.09713 Alpha virt. eigenvalues -- 3.12242 3.13285 3.14727 3.17527 3.19078 Alpha virt. eigenvalues -- 3.22499 3.22801 3.24239 3.27802 3.27949 Alpha virt. eigenvalues -- 3.28274 3.29028 3.31770 3.33147 3.34271 Alpha virt. eigenvalues -- 3.35983 3.37147 3.37443 3.39720 3.40638 Alpha virt. eigenvalues -- 3.40971 3.43368 3.44285 3.44820 3.45766 Alpha virt. eigenvalues -- 3.47872 3.49606 3.49825 3.52086 3.53580 Alpha virt. eigenvalues -- 3.53861 3.56169 3.56619 3.58354 3.59294 Alpha virt. eigenvalues -- 3.59574 3.63290 3.64541 3.66356 3.66590 Alpha virt. eigenvalues -- 3.68710 3.69294 3.70280 3.70943 3.72648 Alpha virt. eigenvalues -- 3.73298 3.75193 3.75819 3.76956 3.78729 Alpha virt. eigenvalues -- 3.79029 3.80764 3.80995 3.83381 3.85195 Alpha virt. eigenvalues -- 3.86500 3.87389 3.89063 3.90248 3.92977 Alpha virt. eigenvalues -- 3.95418 3.95789 3.96469 3.98075 3.99048 Alpha virt. eigenvalues -- 4.01305 4.01724 4.03421 4.03878 4.05515 Alpha virt. eigenvalues -- 4.06456 4.06709 4.09079 4.09278 4.11602 Alpha virt. eigenvalues -- 4.12107 4.13710 4.15083 4.16912 4.17065 Alpha virt. eigenvalues -- 4.19167 4.20263 4.21588 4.22172 4.25499 Alpha virt. eigenvalues -- 4.26289 4.27737 4.28238 4.29116 4.29957 Alpha virt. eigenvalues -- 4.32101 4.34615 4.35857 4.36468 4.39440 Alpha virt. eigenvalues -- 4.40122 4.41292 4.44588 4.45342 4.46764 Alpha virt. eigenvalues -- 4.48190 4.49706 4.51180 4.51685 4.52692 Alpha virt. eigenvalues -- 4.54333 4.56057 4.59417 4.61038 4.61843 Alpha virt. eigenvalues -- 4.62561 4.63479 4.65225 4.66524 4.66935 Alpha virt. eigenvalues -- 4.68520 4.70745 4.73517 4.74926 4.76436 Alpha virt. eigenvalues -- 4.77038 4.78363 4.81651 4.84467 4.85637 Alpha virt. eigenvalues -- 4.87833 4.90597 4.92453 4.92905 4.95820 Alpha virt. eigenvalues -- 4.97088 4.97345 4.98117 4.99030 5.00455 Alpha virt. eigenvalues -- 5.02604 5.03761 5.04327 5.06792 5.07477 Alpha virt. eigenvalues -- 5.09550 5.12216 5.13759 5.15221 5.16342 Alpha virt. eigenvalues -- 5.17980 5.18362 5.19598 5.20976 5.22939 Alpha virt. eigenvalues -- 5.24356 5.25294 5.26578 5.28237 5.29507 Alpha virt. eigenvalues -- 5.31391 5.33073 5.34967 5.37712 5.40310 Alpha virt. eigenvalues -- 5.42185 5.44679 5.45667 5.51417 5.53546 Alpha virt. eigenvalues -- 5.55324 5.59521 5.63232 5.64963 5.70069 Alpha virt. eigenvalues -- 5.71957 5.74367 5.79319 5.82357 5.86187 Alpha virt. eigenvalues -- 5.89294 5.91962 5.93279 5.94183 5.98268 Alpha virt. eigenvalues -- 6.02451 6.05221 6.07163 6.12063 6.13853 Alpha virt. eigenvalues -- 6.16422 6.29646 6.31222 6.34760 6.38089 Alpha virt. eigenvalues -- 6.39122 6.41067 6.46501 6.46783 6.51318 Alpha virt. eigenvalues -- 6.51958 6.54295 6.55642 6.57830 6.60610 Alpha virt. eigenvalues -- 6.61419 6.63615 6.69688 6.70345 6.73020 Alpha virt. eigenvalues -- 6.75482 6.76502 6.80822 6.82157 6.90198 Alpha virt. eigenvalues -- 6.92540 6.94337 6.94981 6.97824 6.98600 Alpha virt. eigenvalues -- 7.01313 7.03049 7.04635 7.06741 7.08707 Alpha virt. eigenvalues -- 7.12160 7.13088 7.15114 7.19733 7.20895 Alpha virt. eigenvalues -- 7.30979 7.35049 7.35693 7.40786 7.44935 Alpha virt. eigenvalues -- 7.49844 7.61965 7.70607 7.74012 7.79679 Alpha virt. eigenvalues -- 7.80353 7.86023 8.22010 8.23633 8.36864 Alpha virt. eigenvalues -- 8.38735 15.04115 15.44924 15.60954 15.72159 Alpha virt. eigenvalues -- 16.31603 17.29670 17.65113 18.34624 19.28055 Beta occ. eigenvalues -- -19.32860 -19.32206 -19.30824 -19.29546 -10.35462 Beta occ. eigenvalues -- -10.35230 -10.30340 -10.29804 -10.28927 -1.25174 Beta occ. eigenvalues -- -1.22898 -1.03422 -1.00872 -0.89008 -0.85023 Beta occ. eigenvalues -- -0.79293 -0.72144 -0.66276 -0.65174 -0.62797 Beta occ. eigenvalues -- -0.58605 -0.57733 -0.55475 -0.53039 -0.52267 Beta occ. eigenvalues -- -0.51207 -0.50443 -0.48370 -0.47513 -0.47058 Beta occ. eigenvalues -- -0.45120 -0.43963 -0.39635 -0.38607 -0.37285 Beta occ. eigenvalues -- -0.35237 Beta virt. eigenvalues -- -0.00914 0.02560 0.03523 0.03736 0.04344 Beta virt. eigenvalues -- 0.05298 0.05615 0.05958 0.06039 0.06533 Beta virt. eigenvalues -- 0.07976 0.08512 0.09678 0.09930 0.10572 Beta virt. eigenvalues -- 0.11049 0.11580 0.11753 0.12264 0.12478 Beta virt. eigenvalues -- 0.12855 0.13299 0.13708 0.14046 0.14400 Beta virt. eigenvalues -- 0.14950 0.15541 0.16084 0.16185 0.16741 Beta virt. eigenvalues -- 0.17880 0.18374 0.18813 0.19581 0.19973 Beta virt. eigenvalues -- 0.20473 0.20829 0.21243 0.22049 0.22752 Beta virt. eigenvalues -- 0.23292 0.23424 0.24151 0.25055 0.25231 Beta virt. eigenvalues -- 0.25831 0.26111 0.26419 0.27087 0.27529 Beta virt. eigenvalues -- 0.28000 0.28607 0.28902 0.29653 0.29772 Beta virt. eigenvalues -- 0.30454 0.31269 0.31582 0.32284 0.32627 Beta virt. eigenvalues -- 0.32818 0.33319 0.33885 0.34395 0.35211 Beta virt. eigenvalues -- 0.36086 0.36187 0.36516 0.36875 0.37423 Beta virt. eigenvalues -- 0.38520 0.38747 0.38945 0.39572 0.40425 Beta virt. eigenvalues -- 0.40515 0.41449 0.41610 0.41737 0.42255 Beta virt. eigenvalues -- 0.42482 0.43131 0.43433 0.43999 0.44323 Beta virt. eigenvalues -- 0.45202 0.45496 0.46434 0.46715 0.46770 Beta virt. eigenvalues -- 0.47819 0.48202 0.48691 0.49382 0.50015 Beta virt. eigenvalues -- 0.50295 0.50504 0.50657 0.51640 0.52171 Beta virt. eigenvalues -- 0.53204 0.53495 0.54290 0.54792 0.55114 Beta virt. eigenvalues -- 0.55335 0.55994 0.56300 0.56853 0.57516 Beta virt. eigenvalues -- 0.57740 0.58826 0.58996 0.59756 0.61125 Beta virt. eigenvalues -- 0.61445 0.61692 0.62897 0.63228 0.64274 Beta virt. eigenvalues -- 0.64465 0.65366 0.66025 0.66983 0.67908 Beta virt. eigenvalues -- 0.69015 0.69406 0.70395 0.70616 0.71597 Beta virt. eigenvalues -- 0.72015 0.73637 0.74636 0.75144 0.75450 Beta virt. eigenvalues -- 0.75844 0.76470 0.77060 0.78139 0.78607 Beta virt. eigenvalues -- 0.79848 0.80363 0.81475 0.82287 0.82420 Beta virt. eigenvalues -- 0.82592 0.83319 0.83682 0.84658 0.85389 Beta virt. eigenvalues -- 0.86737 0.87549 0.87970 0.88566 0.88886 Beta virt. eigenvalues -- 0.89131 0.89875 0.90332 0.90801 0.91222 Beta virt. eigenvalues -- 0.91538 0.92641 0.92983 0.94596 0.94716 Beta virt. eigenvalues -- 0.95368 0.95610 0.96484 0.96874 0.97919 Beta virt. eigenvalues -- 0.98813 0.98888 0.99679 1.00024 1.01210 Beta virt. eigenvalues -- 1.02039 1.02207 1.03305 1.04080 1.04436 Beta virt. eigenvalues -- 1.05090 1.05137 1.06219 1.06544 1.07249 Beta virt. eigenvalues -- 1.07819 1.07988 1.08464 1.09616 1.10677 Beta virt. eigenvalues -- 1.11486 1.12498 1.13149 1.13451 1.14232 Beta virt. eigenvalues -- 1.14558 1.15541 1.16557 1.16608 1.17225 Beta virt. eigenvalues -- 1.17602 1.17951 1.19301 1.20021 1.20855 Beta virt. eigenvalues -- 1.22294 1.22867 1.23287 1.24522 1.24550 Beta virt. eigenvalues -- 1.25177 1.25845 1.26425 1.27219 1.28243 Beta virt. eigenvalues -- 1.29139 1.29801 1.31156 1.31865 1.33166 Beta virt. eigenvalues -- 1.34003 1.34442 1.35590 1.36008 1.36518 Beta virt. eigenvalues -- 1.37887 1.38444 1.39399 1.39619 1.41471 Beta virt. eigenvalues -- 1.42198 1.42707 1.43298 1.44319 1.44516 Beta virt. eigenvalues -- 1.45137 1.46029 1.46858 1.47314 1.47872 Beta virt. eigenvalues -- 1.48119 1.49143 1.50444 1.51767 1.52900 Beta virt. eigenvalues -- 1.53490 1.53888 1.55042 1.55681 1.56137 Beta virt. eigenvalues -- 1.56974 1.57900 1.58289 1.59041 1.60484 Beta virt. eigenvalues -- 1.61477 1.62182 1.62465 1.62690 1.62959 Beta virt. eigenvalues -- 1.63891 1.64680 1.65693 1.66921 1.67276 Beta virt. eigenvalues -- 1.67499 1.68027 1.68874 1.69130 1.70825 Beta virt. eigenvalues -- 1.71811 1.72248 1.73307 1.74740 1.75051 Beta virt. eigenvalues -- 1.75818 1.76564 1.77485 1.77811 1.79719 Beta virt. eigenvalues -- 1.80741 1.81444 1.83176 1.83365 1.83987 Beta virt. eigenvalues -- 1.84759 1.85488 1.87156 1.87349 1.87986 Beta virt. eigenvalues -- 1.89712 1.90704 1.92327 1.92541 1.94250 Beta virt. eigenvalues -- 1.94892 1.95755 1.96763 1.97800 1.98972 Beta virt. eigenvalues -- 2.00547 2.00867 2.02268 2.03089 2.05425 Beta virt. eigenvalues -- 2.06073 2.06494 2.07514 2.07858 2.09579 Beta virt. eigenvalues -- 2.10317 2.10872 2.11638 2.13164 2.13964 Beta virt. eigenvalues -- 2.15036 2.16191 2.16479 2.17647 2.19322 Beta virt. eigenvalues -- 2.19881 2.20661 2.22233 2.23798 2.24543 Beta virt. eigenvalues -- 2.25361 2.27367 2.27985 2.28194 2.30244 Beta virt. eigenvalues -- 2.30966 2.31733 2.34256 2.35138 2.37525 Beta virt. eigenvalues -- 2.37987 2.40050 2.41536 2.42450 2.44266 Beta virt. eigenvalues -- 2.45741 2.47680 2.48563 2.50355 2.51370 Beta virt. eigenvalues -- 2.52636 2.53745 2.55559 2.56449 2.58024 Beta virt. eigenvalues -- 2.60117 2.61289 2.61953 2.64456 2.65930 Beta virt. eigenvalues -- 2.67474 2.69189 2.69869 2.70840 2.73449 Beta virt. eigenvalues -- 2.75694 2.76425 2.77453 2.81637 2.83275 Beta virt. eigenvalues -- 2.83858 2.85597 2.86181 2.86928 2.91008 Beta virt. eigenvalues -- 2.93002 2.94393 2.96580 2.98204 3.00960 Beta virt. eigenvalues -- 3.02522 3.04063 3.05986 3.07254 3.08894 Beta virt. eigenvalues -- 3.09898 3.12414 3.13892 3.15701 3.17665 Beta virt. eigenvalues -- 3.19933 3.23006 3.23402 3.24870 3.28062 Beta virt. eigenvalues -- 3.28277 3.28575 3.29490 3.32026 3.33869 Beta virt. eigenvalues -- 3.34490 3.36315 3.37692 3.38122 3.40305 Beta virt. eigenvalues -- 3.41226 3.41541 3.43859 3.44984 3.45773 Beta virt. eigenvalues -- 3.46208 3.48408 3.49853 3.50398 3.52449 Beta virt. eigenvalues -- 3.53776 3.54230 3.56702 3.56937 3.58740 Beta virt. eigenvalues -- 3.59612 3.60088 3.63704 3.65412 3.67114 Beta virt. eigenvalues -- 3.67711 3.69023 3.69583 3.70691 3.71411 Beta virt. eigenvalues -- 3.73043 3.74132 3.75273 3.76425 3.77392 Beta virt. eigenvalues -- 3.79091 3.79449 3.81300 3.81510 3.84210 Beta virt. eigenvalues -- 3.86017 3.86763 3.87907 3.89615 3.90672 Beta virt. eigenvalues -- 3.93328 3.95807 3.96379 3.96762 3.98561 Beta virt. eigenvalues -- 3.99330 4.01619 4.02001 4.03898 4.04034 Beta virt. eigenvalues -- 4.05809 4.06819 4.07017 4.09510 4.09702 Beta virt. eigenvalues -- 4.11743 4.12405 4.13950 4.15345 4.17222 Beta virt. eigenvalues -- 4.17451 4.19710 4.20358 4.22087 4.22472 Beta virt. eigenvalues -- 4.25725 4.26693 4.27859 4.28755 4.29395 Beta virt. eigenvalues -- 4.30411 4.32301 4.34731 4.36090 4.37028 Beta virt. eigenvalues -- 4.39672 4.40334 4.41514 4.44767 4.45642 Beta virt. eigenvalues -- 4.47365 4.48309 4.50218 4.51497 4.52226 Beta virt. eigenvalues -- 4.52964 4.54516 4.56400 4.59584 4.61504 Beta virt. eigenvalues -- 4.62143 4.62726 4.63765 4.65538 4.66753 Beta virt. eigenvalues -- 4.67332 4.68920 4.70989 4.73641 4.75201 Beta virt. eigenvalues -- 4.76696 4.77351 4.78738 4.82147 4.84707 Beta virt. eigenvalues -- 4.85996 4.88048 4.90843 4.92665 4.93077 Beta virt. eigenvalues -- 4.95945 4.97345 4.97535 4.98355 4.99127 Beta virt. eigenvalues -- 5.00547 5.02819 5.04108 5.04465 5.07079 Beta virt. eigenvalues -- 5.07926 5.09745 5.12564 5.13948 5.15515 Beta virt. eigenvalues -- 5.16519 5.18259 5.18581 5.20236 5.21101 Beta virt. eigenvalues -- 5.23316 5.24519 5.25412 5.26654 5.28421 Beta virt. eigenvalues -- 5.29771 5.31483 5.33187 5.35125 5.38082 Beta virt. eigenvalues -- 5.40526 5.42341 5.44837 5.45873 5.51736 Beta virt. eigenvalues -- 5.53635 5.55673 5.59639 5.63364 5.65135 Beta virt. eigenvalues -- 5.70155 5.72120 5.74582 5.79664 5.82658 Beta virt. eigenvalues -- 5.86366 5.89464 5.92160 5.93395 5.94369 Beta virt. eigenvalues -- 5.98513 6.02751 6.05315 6.07275 6.12481 Beta virt. eigenvalues -- 6.13919 6.16458 6.29675 6.31267 6.35002 Beta virt. eigenvalues -- 6.38122 6.39195 6.41320 6.46566 6.46815 Beta virt. eigenvalues -- 6.51405 6.52063 6.54469 6.55697 6.57894 Beta virt. eigenvalues -- 6.60689 6.61458 6.63665 6.69763 6.70403 Beta virt. eigenvalues -- 6.73160 6.75530 6.76597 6.80909 6.82202 Beta virt. eigenvalues -- 6.90233 6.92583 6.94391 6.95026 6.97876 Beta virt. eigenvalues -- 6.98631 7.01361 7.03084 7.04774 7.06774 Beta virt. eigenvalues -- 7.08765 7.12213 7.13175 7.15178 7.19784 Beta virt. eigenvalues -- 7.20949 7.31065 7.35113 7.35806 7.41008 Beta virt. eigenvalues -- 7.44988 7.49961 7.62088 7.70638 7.74056 Beta virt. eigenvalues -- 7.79765 7.80474 7.86134 8.22027 8.23717 Beta virt. eigenvalues -- 8.36935 8.38757 15.04238 15.44960 15.61019 Beta virt. eigenvalues -- 15.72226 16.33061 17.29751 17.65221 18.34717 Beta virt. eigenvalues -- 19.28415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380048 0.320883 -0.020858 -0.018784 0.003763 0.001973 2 C 0.320883 6.105619 0.412351 0.460837 -0.204894 -0.137533 3 H -0.020858 0.412351 0.426391 -0.007969 -0.021510 -0.003139 4 H -0.018784 0.460837 -0.007969 0.434664 -0.021589 -0.055490 5 C 0.003763 -0.204894 -0.021510 -0.021589 5.739547 0.354391 6 H 0.001973 -0.137533 -0.003139 -0.055490 0.354391 0.734988 7 C -0.017501 0.049386 -0.027012 -0.008503 -0.135388 -0.040284 8 H 0.013068 -0.040465 -0.032963 -0.007495 -0.138594 0.014190 9 C -0.001350 -0.002616 0.005433 0.008275 0.084676 -0.071360 10 H -0.004623 0.026262 0.006196 0.000234 -0.016813 0.004939 11 C 0.008273 0.012218 0.003859 -0.004920 -0.015300 -0.011285 12 H 0.001702 0.004135 0.000380 -0.000915 -0.003927 -0.005384 13 H 0.001336 0.003040 0.000713 -0.000893 -0.014849 -0.002660 14 H -0.000376 -0.002575 -0.000307 0.000108 0.013793 0.000258 15 O -0.007457 0.055686 0.011274 0.030604 -0.203728 -0.112338 16 O 0.002192 -0.023142 -0.004690 -0.004988 -0.084500 0.008010 17 H 0.000689 0.005557 -0.000734 -0.000870 0.002917 0.004908 18 O 0.001718 0.015122 0.007535 0.000840 0.040361 -0.001085 19 O -0.000170 -0.000408 -0.000190 0.000298 -0.016262 -0.003565 20 H 0.000365 0.001477 0.000083 0.000087 -0.001998 -0.002590 7 8 9 10 11 12 1 H -0.017501 0.013068 -0.001350 -0.004623 0.008273 0.001702 2 C 0.049386 -0.040465 -0.002616 0.026262 0.012218 0.004135 3 H -0.027012 -0.032963 0.005433 0.006196 0.003859 0.000380 4 H -0.008503 -0.007495 0.008275 0.000234 -0.004920 -0.000915 5 C -0.135388 -0.138594 0.084676 -0.016813 -0.015300 -0.003927 6 H -0.040284 0.014190 -0.071360 0.004939 -0.011285 -0.005384 7 C 5.848527 0.382003 -0.332518 -0.058822 -0.105600 -0.035042 8 H 0.382003 0.849985 -0.199564 -0.078680 0.012690 0.003311 9 C -0.332518 -0.199564 7.342393 0.217081 -0.294405 0.032248 10 H -0.058822 -0.078680 0.217081 0.689460 -0.064693 -0.012244 11 C -0.105600 0.012690 -0.294405 -0.064693 5.957403 0.363614 12 H -0.035042 0.003311 0.032248 -0.012244 0.363614 0.372343 13 H -0.039556 0.000165 0.038714 0.007529 0.340843 0.011842 14 H 0.004059 0.004469 -0.141146 -0.038373 0.481666 -0.015967 15 O 0.067237 0.048477 -0.007060 -0.000627 -0.001118 0.000141 16 O 0.026939 -0.004400 -0.003363 0.000552 0.003850 0.000600 17 H 0.010920 -0.014855 -0.001694 0.000617 -0.000758 -0.000049 18 O -0.078297 -0.180215 -0.002604 0.011394 0.059334 0.002729 19 O -0.100695 0.027293 0.005707 -0.009071 -0.013478 -0.000888 20 H -0.005471 -0.004872 -0.002547 0.001892 0.014490 -0.000847 13 14 15 16 17 18 1 H 0.001336 -0.000376 -0.007457 0.002192 0.000689 0.001718 2 C 0.003040 -0.002575 0.055686 -0.023142 0.005557 0.015122 3 H 0.000713 -0.000307 0.011274 -0.004690 -0.000734 0.007535 4 H -0.000893 0.000108 0.030604 -0.004988 -0.000870 0.000840 5 C -0.014849 0.013793 -0.203728 -0.084500 0.002917 0.040361 6 H -0.002660 0.000258 -0.112338 0.008010 0.004908 -0.001085 7 C -0.039556 0.004059 0.067237 0.026939 0.010920 -0.078297 8 H 0.000165 0.004469 0.048477 -0.004400 -0.014855 -0.180215 9 C 0.038714 -0.141146 -0.007060 -0.003363 -0.001694 -0.002604 10 H 0.007529 -0.038373 -0.000627 0.000552 0.000617 0.011394 11 C 0.340843 0.481666 -0.001118 0.003850 -0.000758 0.059334 12 H 0.011842 -0.015967 0.000141 0.000600 -0.000049 0.002729 13 H 0.365119 -0.048300 0.000516 0.000811 -0.000859 -0.003336 14 H -0.048300 0.539224 -0.000245 -0.000171 -0.000138 0.013142 15 O 0.000516 -0.000245 8.807584 -0.187601 0.028789 0.006196 16 O 0.000811 -0.000171 -0.187601 8.529649 0.166192 -0.010374 17 H -0.000859 -0.000138 0.028789 0.166192 0.533097 0.019117 18 O -0.003336 0.013142 0.006196 -0.010374 0.019117 8.715378 19 O 0.002411 0.000508 -0.004517 0.003982 -0.006179 -0.222904 20 H 0.000848 0.001911 0.000785 0.000261 -0.000237 0.052976 19 20 1 H -0.000170 0.000365 2 C -0.000408 0.001477 3 H -0.000190 0.000083 4 H 0.000298 0.000087 5 C -0.016262 -0.001998 6 H -0.003565 -0.002590 7 C -0.100695 -0.005471 8 H 0.027293 -0.004872 9 C 0.005707 -0.002547 10 H -0.009071 0.001892 11 C -0.013478 0.014490 12 H -0.000888 -0.000847 13 H 0.002411 0.000848 14 H 0.000508 0.001911 15 O -0.004517 0.000785 16 O 0.003982 0.000261 17 H -0.006179 -0.000237 18 O -0.222904 0.052976 19 O 8.540495 0.177204 20 H 0.177204 0.565627 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004067 -0.000660 0.001752 -0.001501 -0.000633 -0.001534 2 C -0.000660 0.020621 0.001515 -0.003132 0.004785 0.002131 3 H 0.001752 0.001515 -0.003288 0.000021 0.001564 -0.000477 4 H -0.001501 -0.003132 0.000021 0.003874 -0.002132 0.000293 5 C -0.000633 0.004785 0.001564 -0.002132 0.048843 0.009084 6 H -0.001534 0.002131 -0.000477 0.000293 0.009084 -0.006940 7 C 0.002123 -0.007337 -0.004372 0.003772 0.007478 0.007596 8 H -0.000750 -0.003856 -0.000501 0.000220 -0.015726 -0.001291 9 C 0.001533 -0.000925 0.001431 0.000720 -0.011385 -0.007759 10 H -0.000806 0.000091 0.000463 -0.000388 0.002570 0.000739 11 C -0.000154 0.000200 -0.000034 -0.000323 -0.005843 -0.000489 12 H 0.000865 0.001094 -0.000057 0.000022 0.000601 -0.000875 13 H 0.000014 0.000235 0.000183 -0.000250 -0.001104 -0.000815 14 H -0.000293 -0.000892 -0.000115 0.000058 -0.001299 0.000396 15 O 0.000258 -0.001417 -0.000290 0.000608 -0.007322 -0.001208 16 O 0.000025 -0.000060 -0.000087 0.000094 -0.001457 -0.000212 17 H 0.000000 0.000069 0.000031 -0.000001 0.000548 -0.000038 18 O 0.000091 0.000412 0.000453 -0.000402 -0.006949 -0.000482 19 O -0.000029 -0.000021 0.000013 0.000028 0.001417 0.000031 20 H 0.000031 0.000095 0.000000 0.000020 0.000308 -0.000012 7 8 9 10 11 12 1 H 0.002123 -0.000750 0.001533 -0.000806 -0.000154 0.000865 2 C -0.007337 -0.003856 -0.000925 0.000091 0.000200 0.001094 3 H -0.004372 -0.000501 0.001431 0.000463 -0.000034 -0.000057 4 H 0.003772 0.000220 0.000720 -0.000388 -0.000323 0.000022 5 C 0.007478 -0.015726 -0.011385 0.002570 -0.005843 0.000601 6 H 0.007596 -0.001291 -0.007759 0.000739 -0.000489 -0.000875 7 C 0.003789 0.031390 -0.138559 -0.002093 0.039597 -0.007393 8 H 0.031390 0.026221 -0.052389 -0.003902 0.007785 -0.000220 9 C -0.138559 -0.052389 1.508308 -0.022309 -0.137483 0.003037 10 H -0.002093 -0.003902 -0.022309 -0.086849 -0.005437 0.003396 11 C 0.039597 0.007785 -0.137483 -0.005437 0.010533 0.009898 12 H -0.007393 -0.000220 0.003037 0.003396 0.009898 0.047237 13 H -0.004126 -0.000531 -0.011240 -0.001201 0.011488 0.003341 14 H 0.015251 0.001796 -0.039370 -0.006096 0.024725 -0.015133 15 O 0.002315 0.003368 -0.000232 -0.000568 0.000146 0.000014 16 O 0.001606 0.000482 -0.000332 -0.000107 -0.000008 -0.000012 17 H 0.000026 -0.000461 0.000496 0.000038 -0.000044 0.000015 18 O -0.004977 0.005620 -0.024755 -0.001551 0.005130 0.000276 19 O 0.005484 -0.002990 -0.004299 -0.001053 -0.001113 0.000089 20 H -0.004319 -0.000938 0.015749 0.000196 -0.002655 0.000066 13 14 15 16 17 18 1 H 0.000014 -0.000293 0.000258 0.000025 0.000000 0.000091 2 C 0.000235 -0.000892 -0.001417 -0.000060 0.000069 0.000412 3 H 0.000183 -0.000115 -0.000290 -0.000087 0.000031 0.000453 4 H -0.000250 0.000058 0.000608 0.000094 -0.000001 -0.000402 5 C -0.001104 -0.001299 -0.007322 -0.001457 0.000548 -0.006949 6 H -0.000815 0.000396 -0.001208 -0.000212 -0.000038 -0.000482 7 C -0.004126 0.015251 0.002315 0.001606 0.000026 -0.004977 8 H -0.000531 0.001796 0.003368 0.000482 -0.000461 0.005620 9 C -0.011240 -0.039370 -0.000232 -0.000332 0.000496 -0.024755 10 H -0.001201 -0.006096 -0.000568 -0.000107 0.000038 -0.001551 11 C 0.011488 0.024725 0.000146 -0.000008 -0.000044 0.005130 12 H 0.003341 -0.015133 0.000014 -0.000012 0.000015 0.000276 13 H 0.003263 0.002150 -0.000021 -0.000019 -0.000040 0.002181 14 H 0.002150 0.039965 0.000075 0.000014 -0.000010 0.000522 15 O -0.000021 0.000075 0.015163 0.000478 -0.000321 -0.000030 16 O -0.000019 0.000014 0.000478 -0.000205 -0.000182 -0.000651 17 H -0.000040 -0.000010 -0.000321 -0.000182 0.000340 -0.000122 18 O 0.002181 0.000522 -0.000030 -0.000651 -0.000122 0.051099 19 O -0.000748 0.000059 -0.000336 -0.000061 0.000186 0.000326 20 H 0.000147 -0.000761 -0.000012 -0.000004 0.000032 -0.000703 19 20 1 H -0.000029 0.000031 2 C -0.000021 0.000095 3 H 0.000013 0.000000 4 H 0.000028 0.000020 5 C 0.001417 0.000308 6 H 0.000031 -0.000012 7 C 0.005484 -0.004319 8 H -0.002990 -0.000938 9 C -0.004299 0.015749 10 H -0.001053 0.000196 11 C -0.001113 -0.002655 12 H 0.000089 0.000066 13 H -0.000748 0.000147 14 H 0.000059 -0.000761 15 O -0.000336 -0.000012 16 O -0.000061 -0.000004 17 H 0.000186 0.000032 18 O 0.000326 -0.000703 19 O 0.006331 0.001493 20 H 0.001493 -0.002138 Mulliken charges and spin densities: 1 2 1 H 0.335107 -0.003735 2 C -1.060939 0.012949 3 H 0.245159 -0.001793 4 H 0.196470 0.001599 5 C 0.639903 0.023348 6 H 0.323054 -0.001862 7 C 0.595618 -0.052749 8 H 0.346454 -0.006675 9 C -0.674301 1.080236 10 H 0.317789 -0.124867 11 C -0.746683 -0.044084 12 H 0.282218 0.046260 13 H 0.336566 0.002909 14 H 0.188458 0.021040 15 O -0.532597 0.010670 16 O -0.419808 -0.000699 17 H 0.253570 0.000563 18 O -0.447027 0.025488 19 O -0.379570 0.004807 20 H 0.200556 0.006594 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.284202 0.009020 5 C 0.962957 0.021486 7 C 0.942072 -0.059423 9 C -0.356512 0.955369 11 C 0.060560 0.026126 15 O -0.532597 0.010670 16 O -0.166239 -0.000136 18 O -0.447027 0.025488 19 O -0.179014 0.011401 Electronic spatial extent (au): = 1337.0367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6889 Y= 2.4341 Z= 0.0414 Tot= 4.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7294 YY= -53.8831 ZZ= -55.2013 XY= 2.5841 XZ= -2.4072 YZ= -1.1462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4582 YY= 1.3882 ZZ= 0.0700 XY= 2.5841 XZ= -2.4072 YZ= -1.1462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8665 YYY= -13.8929 ZZZ= -1.8911 XYY= 2.9150 XXY= -3.3125 XXZ= -0.6122 XZZ= 0.9380 YZZ= -2.0880 YYZ= 5.0357 XYZ= 3.4892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.6247 YYYY= -624.6069 ZZZZ= -210.8497 XXXY= 48.1558 XXXZ= -2.8912 YYYX= -1.2107 YYYZ= -8.6583 ZZZX= 3.6899 ZZZY= -2.8352 XXYY= -224.8333 XXZZ= -183.5600 YYZZ= -140.5577 XXYZ= 2.9813 YYXZ= -0.7488 ZZXY= 1.1803 N-N= 5.080639984325D+02 E-N=-2.183255369422D+03 KE= 4.949984566499D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00087 3.90623 1.39384 1.30298 2 C(13) 0.00301 3.38900 1.20928 1.13045 3 H(1) 0.00008 0.37534 0.13393 0.12520 4 H(1) 0.00013 0.57344 0.20462 0.19128 5 C(13) 0.03884 43.66314 15.58009 14.56446 6 H(1) -0.00019 -0.84321 -0.30088 -0.28127 7 C(13) -0.02631 -29.57617 -10.55351 -9.86555 8 H(1) 0.00192 8.58442 3.06314 2.86346 9 C(13) 0.03467 38.97812 13.90836 13.00170 10 H(1) -0.01355 -60.55593 -21.60786 -20.19928 11 C(13) -0.02492 -28.01005 -9.99468 -9.34315 12 H(1) 0.03049 136.26856 48.62401 45.45430 13 H(1) 0.00557 24.89190 8.88205 8.30304 14 H(1) 0.00883 39.46561 14.08231 13.16431 15 O(17) 0.00172 -1.04263 -0.37204 -0.34778 16 O(17) 0.00085 -0.51355 -0.18325 -0.17130 17 H(1) 0.00017 0.77675 0.27716 0.25910 18 O(17) 0.03995 -24.21755 -8.64142 -8.07811 19 O(17) 0.00066 -0.39806 -0.14204 -0.13278 20 H(1) -0.00019 -0.82739 -0.29523 -0.27599 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007173 0.002168 -0.009341 2 Atom 0.013648 -0.004194 -0.009454 3 Atom 0.004178 -0.002926 -0.001252 4 Atom 0.003648 -0.000916 -0.002731 5 Atom 0.029959 -0.018154 -0.011805 6 Atom 0.004171 -0.006680 0.002509 7 Atom 0.008019 -0.002352 -0.005667 8 Atom 0.003728 -0.000909 -0.002818 9 Atom 0.088806 0.437292 -0.526098 10 Atom -0.021923 0.006160 0.015763 11 Atom -0.006408 -0.000199 0.006607 12 Atom -0.008532 0.000609 0.007923 13 Atom -0.007219 -0.008365 0.015585 14 Atom 0.004555 -0.006113 0.001558 15 Atom 0.057932 -0.029052 -0.028880 16 Atom 0.001123 0.000400 -0.001523 17 Atom 0.001557 0.000752 -0.002308 18 Atom -0.036162 0.079678 -0.043516 19 Atom 0.012228 0.003403 -0.015632 20 Atom -0.005594 0.013645 -0.008051 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009638 -0.001063 -0.000234 2 Atom -0.000640 -0.002289 0.000583 3 Atom 0.002325 -0.004013 -0.001317 4 Atom 0.002629 0.000472 0.000304 5 Atom 0.022141 0.033323 0.013979 6 Atom -0.001011 0.006853 0.000362 7 Atom -0.018489 0.007020 -0.008003 8 Atom -0.008394 -0.011274 0.008832 9 Atom 0.794647 0.124060 0.150885 10 Atom 0.009311 0.048955 -0.049385 11 Atom 0.010574 -0.002926 0.011823 12 Atom 0.001530 -0.001673 0.011229 13 Atom 0.000532 -0.001918 -0.004823 14 Atom -0.006020 -0.012173 0.004161 15 Atom 0.014808 0.020425 -0.000775 16 Atom -0.003126 0.000804 -0.000533 17 Atom -0.002843 0.001026 -0.001283 18 Atom -0.064541 0.035239 -0.070391 19 Atom -0.013038 0.004935 -0.003622 20 Atom 0.003443 -0.001477 -0.001282 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0094 -5.033 -1.796 -1.679 0.1003 -0.0633 0.9929 1 H(1) Bbb -0.0052 -2.793 -0.997 -0.932 -0.6036 0.7894 0.1113 Bcc 0.0147 7.826 2.793 2.611 0.7909 0.6106 -0.0410 Baa -0.0097 -1.305 -0.466 -0.435 0.0945 -0.0935 0.9911 2 C(13) Bbb -0.0042 -0.560 -0.200 -0.187 0.0472 0.9949 0.0893 Bcc 0.0139 1.865 0.666 0.622 0.9944 -0.0384 -0.0984 Baa -0.0037 -1.953 -0.697 -0.652 -0.1064 0.9363 0.3346 3 H(1) Bbb -0.0034 -1.795 -0.640 -0.599 0.5122 -0.2368 0.8256 Bcc 0.0070 3.748 1.337 1.250 0.8522 0.2592 -0.4544 Baa -0.0028 -1.484 -0.530 -0.495 -0.0160 -0.1387 0.9902 4 H(1) Bbb -0.0021 -1.124 -0.401 -0.375 -0.4207 0.8993 0.1192 Bcc 0.0049 2.608 0.930 0.870 0.9070 0.4147 0.0727 Baa -0.0308 -4.135 -1.475 -1.379 -0.3500 -0.3481 0.8697 5 C(13) Bbb -0.0266 -3.574 -1.275 -1.192 -0.4453 0.8786 0.1725 Bcc 0.0574 7.709 2.751 2.571 0.8241 0.3269 0.4626 Baa -0.0070 -3.712 -1.325 -1.238 0.1988 0.9632 -0.1808 6 H(1) Bbb -0.0033 -1.762 -0.629 -0.588 -0.6315 0.2670 0.7280 Bcc 0.0103 5.474 1.953 1.826 0.7495 -0.0306 0.6613 Baa -0.0169 -2.269 -0.810 -0.757 0.5322 0.8105 0.2446 7 C(13) Bbb -0.0086 -1.157 -0.413 -0.386 -0.4010 -0.0132 0.9160 Bcc 0.0255 3.426 1.223 1.143 0.7456 -0.5856 0.3180 Baa -0.0121 -6.440 -2.298 -2.148 0.4101 -0.3561 0.8397 8 H(1) Bbb -0.0073 -3.892 -1.389 -1.298 0.6231 0.7817 0.0272 Bcc 0.0194 10.331 3.686 3.446 0.6660 -0.5121 -0.5424 Baa -0.5521 -74.092 -26.438 -24.714 0.6544 -0.4308 -0.6215 9 C(13) Bbb -0.5479 -73.523 -26.235 -24.525 0.4293 -0.4649 0.7743 Bcc 1.1000 147.615 52.673 49.239 0.6225 0.7735 0.1193 Baa -0.0737 -39.348 -14.040 -13.125 0.6543 -0.4513 -0.6068 10 H(1) Bbb 0.0019 0.987 0.352 0.329 0.6703 0.7177 0.1890 Bcc 0.0719 38.361 13.688 12.796 0.3502 -0.5304 0.7720 Baa -0.0183 -2.450 -0.874 -0.817 0.6658 -0.6404 0.3828 11 C(13) Bbb 0.0019 0.253 0.090 0.085 0.7160 0.4043 -0.5690 Bcc 0.0164 2.197 0.784 0.733 0.2096 0.6530 0.7278 Baa -0.0103 -5.505 -1.964 -1.836 0.7806 -0.4978 0.3780 12 H(1) Bbb -0.0058 -3.077 -1.098 -1.026 0.6248 0.6394 -0.4481 Bcc 0.0161 8.582 3.062 2.863 -0.0187 0.5860 0.8101 Baa -0.0093 -4.969 -1.773 -1.657 -0.0807 0.9797 0.1836 13 H(1) Bbb -0.0074 -3.933 -1.403 -1.312 0.9933 0.0637 0.0964 Bcc 0.0167 8.902 3.176 2.969 -0.0827 -0.1901 0.9783 Baa -0.0097 -5.184 -1.850 -1.729 0.6747 0.4983 0.5445 14 H(1) Bbb -0.0078 -4.182 -1.492 -1.395 -0.1520 0.8157 -0.5581 Bcc 0.0176 9.366 3.342 3.124 0.7223 -0.2938 -0.6261 Baa -0.0364 2.636 0.941 0.879 -0.2581 0.5975 0.7592 15 O(17) Bbb -0.0282 2.044 0.729 0.682 0.0107 0.7876 -0.6161 Bcc 0.0647 -4.680 -1.670 -1.561 0.9661 0.1509 0.2097 Baa -0.0024 0.174 0.062 0.058 0.6744 0.7157 -0.1815 16 O(17) Bbb -0.0017 0.120 0.043 0.040 -0.0019 0.2475 0.9689 Bcc 0.0041 -0.295 -0.105 -0.098 0.7384 -0.6530 0.1683 Baa -0.0028 -1.481 -0.528 -0.494 0.0039 0.3447 0.9387 17 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.6871 0.6811 -0.2530 Bcc 0.0044 2.356 0.841 0.786 0.7266 -0.6459 0.2342 Baa -0.0777 5.622 2.006 1.875 -0.3777 0.2446 0.8931 18 O(17) Bbb -0.0642 4.642 1.656 1.548 0.8439 0.4879 0.2233 Bcc 0.1419 -10.264 -3.663 -3.424 -0.3811 0.8379 -0.3906 Baa -0.0166 1.202 0.429 0.401 -0.1250 0.0972 0.9874 19 O(17) Bbb -0.0059 0.430 0.154 0.144 0.5839 0.8118 -0.0060 Bcc 0.0226 -1.633 -0.583 -0.545 0.8021 -0.5758 0.1582 Baa -0.0087 -4.668 -1.666 -1.557 0.4383 -0.0159 0.8987 20 H(1) Bbb -0.0056 -2.986 -1.066 -0.996 0.8817 -0.1866 -0.4333 Bcc 0.0143 7.654 2.731 2.553 0.1746 0.9823 -0.0677 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.37245871 73,2.6801292058,-0.4192559936\C,1.1989450847,1.9846714147,-0.559067172 1\H,1.3704523795,1.8636344274,-1.6289355991\H,2.0951844918,2.406708626 8,-0.1102131547\C,0.8846113671,0.6476742744,0.0856897208\H,0.746319928 2,0.7616863378,1.163662053\C,-0.380773267,0.0192950512,-0.5360869774\H ,-0.1829340905,-0.1586645683,-1.5951309517\C,-1.5998816405,0.851720596 6,-0.352569013\H,-2.0107329915,1.3612831732,-1.2128124852\C,-2.1242143 158,1.163551426,1.0011016691\H,-1.6765467667,2.082675611,1.4031946147\ H,-1.8990290279,0.3668430217,1.7115766398\H,-3.2022432448,1.3256973405 ,0.9872545677\O,2.0172376236,-0.1737454778,-0.1340015874\O,2.096413130 9,-1.1631486924,0.8830369494\H,1.3894739188,-1.7704967162,0.6230721078 \O,-0.5151785539,-1.2598133123,0.1053144427\O,-1.4309513767,-2.0456614 648,-0.6430887526\H,-2.2685983666,-1.8502212754,-0.2082610781\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.837047\S2=0.754804\S2-1=0.\S2A=0.7 50018\RMSD=6.422e-09\RMSF=7.339e-06\Dipole=-1.464926,0.9368455,-0.0039 503\Quadrupole=-1.1031038,1.0758503,0.0272535,1.8878777,-1.8004318,-0. 8653027\PG=C01 [X(C5H11O4)]\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 4 days 12 hours 39 minutes 33.2 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 12:05:36 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: "23-hp-ss-avtz-16ooh-15-p125.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.3724587173,2.6801292058,-0.4192559936 C,0,1.1989450847,1.9846714147,-0.5590671721 H,0,1.3704523795,1.8636344274,-1.6289355991 H,0,2.0951844918,2.4067086268,-0.1102131547 C,0,0.8846113671,0.6476742744,0.0856897208 H,0,0.7463199282,0.7616863378,1.163662053 C,0,-0.380773267,0.0192950512,-0.5360869774 H,0,-0.1829340905,-0.1586645683,-1.5951309517 C,0,-1.5998816405,0.8517205966,-0.352569013 H,0,-2.0107329915,1.3612831732,-1.2128124852 C,0,-2.1242143158,1.163551426,1.0011016691 H,0,-1.6765467667,2.082675611,1.4031946147 H,0,-1.8990290279,0.3668430217,1.7115766398 H,0,-3.2022432448,1.3256973405,0.9872545677 O,0,2.0172376236,-0.1737454778,-0.1340015874 O,0,2.0964131309,-1.1631486924,0.8830369494 H,0,1.3894739188,-1.7704967162,0.6230721078 O,0,-0.5151785539,-1.2598133123,0.1053144427 O,0,-1.4309513767,-2.0456614648,-0.6430887526 H,0,-2.2685983666,-1.8502212754,-0.2082610781 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0903 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0876 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0928 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5436 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4163 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4876 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4372 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.081 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4848 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0986 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.091 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0902 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4211 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9676 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.42 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9638 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4344 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9392 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.5427 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5683 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.595 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.712 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.6999 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 110.9396 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 106.2292 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.6387 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.3449 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 110.9158 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.9682 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 113.2242 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 105.0227 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.059 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.7417 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.4897 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.4963 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 121.2924 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.4931 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.4383 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.5592 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.6439 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.7689 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.4483 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7219 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.7148 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.7725 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.5204 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 102.1515 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.8463 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 60.1104 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.2599 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.0502 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -59.993 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 60.6367 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.3154 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.7278 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -59.0982 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 62.0563 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -61.326 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 176.8102 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -175.3695 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.2483 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -60.6155 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -55.7573 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) -179.1395 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 58.9967 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 153.9144 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 34.9429 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -85.4407 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 108.189 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -62.0498 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -13.4752 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 176.286 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) -133.6423 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) 56.1188 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -164.8454 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -49.9338 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 72.1677 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 89.2461 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -29.9907 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -151.8666 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -80.8972 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 159.866 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 37.9901 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 74.4285 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) -92.1815 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.372459 2.680129 -0.419256 2 6 0 1.198945 1.984671 -0.559067 3 1 0 1.370452 1.863634 -1.628936 4 1 0 2.095184 2.406709 -0.110213 5 6 0 0.884611 0.647674 0.085690 6 1 0 0.746320 0.761686 1.163662 7 6 0 -0.380773 0.019295 -0.536087 8 1 0 -0.182934 -0.158665 -1.595131 9 6 0 -1.599882 0.851721 -0.352569 10 1 0 -2.010733 1.361283 -1.212812 11 6 0 -2.124214 1.163551 1.001102 12 1 0 -1.676547 2.082676 1.403195 13 1 0 -1.899029 0.366843 1.711577 14 1 0 -3.202243 1.325697 0.987255 15 8 0 2.017238 -0.173745 -0.134002 16 8 0 2.096413 -1.163149 0.883037 17 1 0 1.389474 -1.770497 0.623072 18 8 0 -0.515179 -1.259813 0.105314 19 8 0 -1.430951 -2.045661 -0.643089 20 1 0 -2.268598 -1.850221 -0.208261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089169 0.000000 3 H 1.768044 1.090267 0.000000 4 H 1.771454 1.087580 1.768243 0.000000 5 C 2.155955 1.517260 2.157438 2.144310 0.000000 6 H 2.515119 2.160638 3.066339 2.479575 1.092771 7 C 2.767860 2.521655 2.768158 3.465758 1.543588 8 H 3.122482 2.752618 2.550264 3.738441 2.148254 9 C 2.690288 3.026491 3.387619 4.016247 2.531089 10 H 2.837021 3.334371 3.443534 4.378036 3.252440 11 C 3.248200 3.761882 4.429436 4.536936 3.187027 12 H 2.806546 3.482604 4.304184 4.076930 3.217853 13 H 3.879613 4.167809 4.908046 4.840838 3.235897 14 H 4.073236 4.711244 5.295599 5.516862 4.239683 15 O 3.306247 2.347136 2.608462 2.581741 1.416276 16 O 4.408942 3.576854 3.999805 3.705459 2.320195 17 H 4.682824 3.941452 4.275372 4.299393 2.528086 18 O 4.072618 3.729116 4.039697 4.505977 2.366074 19 O 5.063150 4.813211 4.909415 5.704489 3.625880 20 H 5.248217 5.182019 5.390151 6.097021 4.033438 6 7 8 9 10 6 H 0.000000 7 C 2.170399 0.000000 8 H 3.053113 1.091963 0.000000 9 C 2.794946 1.487561 2.138359 0.000000 10 H 3.688968 2.217128 2.407749 1.080959 0.000000 11 C 2.903083 2.590725 3.501035 1.484785 2.225622 12 H 2.769959 3.114062 4.030439 2.145655 2.734151 13 H 2.730198 2.734572 3.762374 2.141330 3.090864 14 H 3.992540 3.462362 4.241258 2.141809 2.502251 15 O 2.043085 2.439138 2.641190 3.766020 4.443500 16 O 2.367803 3.090071 3.513649 4.387370 5.256804 17 H 2.667927 2.771422 3.160838 4.094404 4.973924 18 O 2.607286 1.437212 2.052908 2.417605 3.293067 19 O 3.985732 2.319131 2.454524 2.916807 3.502571 20 H 4.218290 2.677022 3.022378 2.787202 3.374815 11 12 13 14 15 11 C 0.000000 12 H 1.098578 0.000000 13 H 1.090975 1.757464 0.000000 14 H 1.090243 1.753218 1.772685 0.000000 15 O 4.497605 4.593305 4.362974 5.545135 0.000000 16 O 4.820910 5.004115 4.357856 5.854996 1.421110 17 H 4.593207 4.985580 4.070297 5.550037 1.875330 18 O 3.043703 3.769019 2.672290 3.831840 2.765854 19 O 3.671924 4.614191 3.403487 4.142651 3.956418 20 H 3.250574 4.291269 2.955966 3.519575 4.602660 16 17 18 19 20 16 O 0.000000 17 H 0.967583 0.000000 18 O 2.726648 2.038767 0.000000 19 O 3.943373 3.103817 1.419966 0.000000 20 H 4.551519 3.752195 1.876537 0.963807 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.407364 2.678067 -0.409778 2 6 0 1.222401 1.971791 -0.562023 3 1 0 1.381649 1.855025 -1.634259 4 1 0 2.128951 2.378194 -0.119492 5 6 0 0.895308 0.635397 0.077618 6 1 0 0.769250 0.744614 1.157585 7 6 0 -0.384982 0.029021 -0.535432 8 1 0 -0.200115 -0.145104 -1.597453 9 6 0 -1.590192 0.877569 -0.334756 10 1 0 -2.002133 1.398313 -1.187752 11 6 0 -2.096696 1.188356 1.025925 12 1 0 -1.631995 2.098471 1.429185 13 1 0 -1.875973 0.384085 1.729244 14 1 0 -3.172378 1.365932 1.023749 15 8 0 2.013852 -0.200688 -0.158305 16 8 0 2.088838 -1.197470 0.851822 17 1 0 1.370761 -1.793042 0.595158 18 8 0 -0.531378 -1.252035 0.099426 19 8 0 -1.465606 -2.020050 -0.644668 20 1 0 -2.296061 -1.815420 -0.200377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8201843 1.3458188 0.9292793 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 508.0759798018 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 = 508.0639984325 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.50D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p125.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 = 0.7548 S= 0.5024 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) = -497.837047023 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0057 = 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 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 0.75761785D+02 **** Warning!!: The largest beta MO coefficient is 0.78915719D+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= 6.27D+01 1.35D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.28D+00 2.91D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.11D-01 7.31D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.30D-03 9.13D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.60D-05 1.09D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 9.71D-07 9.01D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-08 7.66D-06. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-10 8.26D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-12 8.00D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.97D-14 9.16D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.41D-15 3.55D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 9.24D-15 6.01D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.60D-15 4.16D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.20D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 84.03 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 -- -19.32952 -19.32216 -19.30855 -19.29544 -10.35383 Alpha occ. eigenvalues -- -10.35314 -10.31436 -10.29740 -10.28935 -1.25313 Alpha occ. eigenvalues -- -1.22949 -1.03627 -1.00946 -0.90585 -0.85523 Alpha occ. eigenvalues -- -0.79611 -0.73111 -0.67346 -0.65333 -0.63125 Alpha occ. eigenvalues -- -0.59144 -0.58129 -0.55799 -0.53238 -0.52458 Alpha occ. eigenvalues -- -0.51972 -0.51381 -0.48582 -0.47856 -0.47300 Alpha occ. eigenvalues -- -0.45401 -0.44107 -0.39811 -0.38886 -0.37591 Alpha occ. eigenvalues -- -0.35633 -0.29638 Alpha virt. eigenvalues -- 0.02304 0.03359 0.03457 0.04267 0.05195 Alpha virt. eigenvalues -- 0.05455 0.05757 0.05890 0.06453 0.07820 Alpha virt. eigenvalues -- 0.08343 0.09597 0.09838 0.10381 0.10935 Alpha virt. eigenvalues -- 0.11330 0.11619 0.12026 0.12319 0.12758 Alpha virt. eigenvalues -- 0.13217 0.13581 0.13912 0.14257 0.14880 Alpha virt. eigenvalues -- 0.15295 0.15977 0.16098 0.16537 0.17787 Alpha virt. eigenvalues -- 0.18281 0.18723 0.19459 0.19873 0.20383 Alpha virt. eigenvalues -- 0.20738 0.21058 0.21927 0.22594 0.23192 Alpha virt. eigenvalues -- 0.23270 0.23985 0.24657 0.25075 0.25750 Alpha virt. eigenvalues -- 0.25998 0.26230 0.27021 0.27398 0.27846 Alpha virt. eigenvalues -- 0.28388 0.28616 0.29525 0.29667 0.30170 Alpha virt. eigenvalues -- 0.30996 0.31446 0.32091 0.32476 0.32711 Alpha virt. eigenvalues -- 0.33107 0.33579 0.34186 0.35098 0.35987 Alpha virt. eigenvalues -- 0.36092 0.36433 0.36764 0.37301 0.38386 Alpha virt. eigenvalues -- 0.38568 0.38857 0.39363 0.40184 0.40363 Alpha virt. eigenvalues -- 0.41264 0.41515 0.41552 0.42127 0.42262 Alpha virt. eigenvalues -- 0.43066 0.43356 0.43722 0.44255 0.45004 Alpha virt. eigenvalues -- 0.45334 0.46311 0.46513 0.46665 0.47667 Alpha virt. eigenvalues -- 0.48126 0.48568 0.49256 0.49931 0.50245 Alpha virt. eigenvalues -- 0.50394 0.50605 0.51526 0.52125 0.53047 Alpha virt. eigenvalues -- 0.53547 0.54202 0.54793 0.54889 0.55289 Alpha virt. eigenvalues -- 0.55587 0.56240 0.56679 0.57400 0.57680 Alpha virt. eigenvalues -- 0.58750 0.58920 0.59656 0.61074 0.61312 Alpha virt. eigenvalues -- 0.61685 0.62826 0.62980 0.64115 0.64382 Alpha virt. eigenvalues -- 0.65294 0.66005 0.66991 0.67832 0.69006 Alpha virt. eigenvalues -- 0.69438 0.70312 0.70500 0.71530 0.72024 Alpha virt. eigenvalues -- 0.73453 0.74533 0.75008 0.75362 0.75798 Alpha virt. eigenvalues -- 0.76425 0.76978 0.78034 0.78517 0.79781 Alpha virt. eigenvalues -- 0.80318 0.81401 0.82153 0.82378 0.82594 Alpha virt. eigenvalues -- 0.83233 0.83640 0.84578 0.85197 0.86702 Alpha virt. eigenvalues -- 0.87508 0.87881 0.88454 0.88849 0.89025 Alpha virt. eigenvalues -- 0.89797 0.90214 0.90752 0.91235 0.91371 Alpha virt. eigenvalues -- 0.92592 0.92874 0.94307 0.94629 0.95370 Alpha virt. eigenvalues -- 0.95530 0.96411 0.96745 0.97847 0.98701 Alpha virt. eigenvalues -- 0.98827 0.99618 0.99988 1.01191 1.01963 Alpha virt. eigenvalues -- 1.02154 1.03296 1.04003 1.04364 1.04979 Alpha virt. eigenvalues -- 1.05116 1.06166 1.06583 1.07142 1.07782 Alpha virt. eigenvalues -- 1.07921 1.08475 1.09592 1.10622 1.11464 Alpha virt. eigenvalues -- 1.12441 1.13106 1.13348 1.14190 1.14552 Alpha virt. eigenvalues -- 1.15453 1.16377 1.16542 1.17144 1.17484 Alpha virt. eigenvalues -- 1.17971 1.19262 1.19918 1.20839 1.22288 Alpha virt. eigenvalues -- 1.22846 1.23293 1.24422 1.24568 1.25161 Alpha virt. eigenvalues -- 1.25741 1.26279 1.27195 1.28197 1.28979 Alpha virt. eigenvalues -- 1.29750 1.31069 1.31913 1.33129 1.33960 Alpha virt. eigenvalues -- 1.34436 1.35558 1.35972 1.36378 1.37787 Alpha virt. eigenvalues -- 1.38307 1.39303 1.39463 1.41364 1.42175 Alpha virt. eigenvalues -- 1.42564 1.43308 1.44214 1.44324 1.45028 Alpha virt. eigenvalues -- 1.45644 1.46764 1.47231 1.47759 1.48087 Alpha virt. eigenvalues -- 1.49042 1.50417 1.51603 1.52854 1.53436 Alpha virt. eigenvalues -- 1.53738 1.54883 1.55635 1.56031 1.56944 Alpha virt. eigenvalues -- 1.57768 1.58218 1.58880 1.60356 1.61219 Alpha virt. eigenvalues -- 1.62030 1.62209 1.62596 1.62814 1.63756 Alpha virt. eigenvalues -- 1.64538 1.65525 1.66836 1.67140 1.67309 Alpha virt. eigenvalues -- 1.67794 1.68796 1.68987 1.70671 1.71582 Alpha virt. eigenvalues -- 1.72108 1.73188 1.74694 1.74949 1.75565 Alpha virt. eigenvalues -- 1.76469 1.77391 1.77546 1.79489 1.80658 Alpha virt. eigenvalues -- 1.81287 1.83018 1.83171 1.83886 1.84526 Alpha virt. eigenvalues -- 1.85056 1.86996 1.87228 1.87892 1.89339 Alpha virt. eigenvalues -- 1.90246 1.92174 1.92391 1.94085 1.94784 Alpha virt. eigenvalues -- 1.95572 1.96639 1.97681 1.98686 2.00354 Alpha virt. eigenvalues -- 2.00670 2.02030 2.02917 2.05327 2.05880 Alpha virt. eigenvalues -- 2.06431 2.07429 2.07558 2.09309 2.10290 Alpha virt. eigenvalues -- 2.10769 2.11459 2.12937 2.13860 2.14782 Alpha virt. eigenvalues -- 2.16136 2.16202 2.17373 2.19153 2.19724 Alpha virt. eigenvalues -- 2.20510 2.22188 2.23508 2.24449 2.25261 Alpha virt. eigenvalues -- 2.27300 2.27832 2.28181 2.30039 2.30848 Alpha virt. eigenvalues -- 2.31592 2.34081 2.35014 2.37361 2.37918 Alpha virt. eigenvalues -- 2.39879 2.41437 2.42340 2.43989 2.45663 Alpha virt. eigenvalues -- 2.47449 2.48435 2.50285 2.51283 2.52534 Alpha virt. eigenvalues -- 2.53605 2.55492 2.56312 2.57865 2.59881 Alpha virt. eigenvalues -- 2.60998 2.61889 2.64293 2.65804 2.67220 Alpha virt. eigenvalues -- 2.69121 2.69542 2.70712 2.73415 2.75548 Alpha virt. eigenvalues -- 2.76343 2.77372 2.81485 2.83169 2.83644 Alpha virt. eigenvalues -- 2.85356 2.85981 2.86646 2.90783 2.92732 Alpha virt. eigenvalues -- 2.94215 2.96436 2.98009 3.00813 3.02271 Alpha virt. eigenvalues -- 3.03950 3.05752 3.06930 3.08635 3.09713 Alpha virt. eigenvalues -- 3.12242 3.13285 3.14727 3.17527 3.19078 Alpha virt. eigenvalues -- 3.22499 3.22801 3.24239 3.27802 3.27949 Alpha virt. eigenvalues -- 3.28274 3.29028 3.31770 3.33147 3.34271 Alpha virt. eigenvalues -- 3.35983 3.37147 3.37443 3.39720 3.40638 Alpha virt. eigenvalues -- 3.40971 3.43368 3.44285 3.44820 3.45766 Alpha virt. eigenvalues -- 3.47872 3.49606 3.49825 3.52086 3.53580 Alpha virt. eigenvalues -- 3.53861 3.56169 3.56619 3.58354 3.59294 Alpha virt. eigenvalues -- 3.59574 3.63290 3.64541 3.66356 3.66590 Alpha virt. eigenvalues -- 3.68710 3.69294 3.70280 3.70943 3.72648 Alpha virt. eigenvalues -- 3.73298 3.75193 3.75819 3.76956 3.78729 Alpha virt. eigenvalues -- 3.79029 3.80764 3.80995 3.83381 3.85195 Alpha virt. eigenvalues -- 3.86500 3.87389 3.89063 3.90248 3.92977 Alpha virt. eigenvalues -- 3.95418 3.95789 3.96469 3.98075 3.99048 Alpha virt. eigenvalues -- 4.01305 4.01724 4.03421 4.03878 4.05515 Alpha virt. eigenvalues -- 4.06456 4.06709 4.09079 4.09278 4.11602 Alpha virt. eigenvalues -- 4.12107 4.13710 4.15083 4.16912 4.17065 Alpha virt. eigenvalues -- 4.19167 4.20263 4.21588 4.22172 4.25499 Alpha virt. eigenvalues -- 4.26289 4.27737 4.28238 4.29116 4.29957 Alpha virt. eigenvalues -- 4.32101 4.34615 4.35857 4.36468 4.39440 Alpha virt. eigenvalues -- 4.40122 4.41292 4.44588 4.45342 4.46764 Alpha virt. eigenvalues -- 4.48190 4.49706 4.51180 4.51685 4.52692 Alpha virt. eigenvalues -- 4.54333 4.56057 4.59417 4.61038 4.61843 Alpha virt. eigenvalues -- 4.62561 4.63479 4.65225 4.66524 4.66935 Alpha virt. eigenvalues -- 4.68520 4.70745 4.73517 4.74926 4.76436 Alpha virt. eigenvalues -- 4.77038 4.78363 4.81651 4.84467 4.85637 Alpha virt. eigenvalues -- 4.87833 4.90597 4.92453 4.92905 4.95820 Alpha virt. eigenvalues -- 4.97088 4.97345 4.98117 4.99030 5.00455 Alpha virt. eigenvalues -- 5.02604 5.03761 5.04327 5.06792 5.07477 Alpha virt. eigenvalues -- 5.09550 5.12216 5.13759 5.15221 5.16342 Alpha virt. eigenvalues -- 5.17980 5.18362 5.19598 5.20976 5.22939 Alpha virt. eigenvalues -- 5.24356 5.25294 5.26578 5.28237 5.29507 Alpha virt. eigenvalues -- 5.31391 5.33073 5.34967 5.37712 5.40310 Alpha virt. eigenvalues -- 5.42185 5.44679 5.45667 5.51417 5.53546 Alpha virt. eigenvalues -- 5.55324 5.59521 5.63232 5.64963 5.70069 Alpha virt. eigenvalues -- 5.71957 5.74367 5.79319 5.82357 5.86187 Alpha virt. eigenvalues -- 5.89294 5.91962 5.93279 5.94183 5.98268 Alpha virt. eigenvalues -- 6.02451 6.05221 6.07163 6.12063 6.13853 Alpha virt. eigenvalues -- 6.16422 6.29646 6.31222 6.34760 6.38089 Alpha virt. eigenvalues -- 6.39122 6.41067 6.46501 6.46783 6.51318 Alpha virt. eigenvalues -- 6.51958 6.54295 6.55642 6.57830 6.60610 Alpha virt. eigenvalues -- 6.61419 6.63615 6.69688 6.70345 6.73020 Alpha virt. eigenvalues -- 6.75482 6.76502 6.80822 6.82157 6.90198 Alpha virt. eigenvalues -- 6.92540 6.94337 6.94981 6.97824 6.98600 Alpha virt. eigenvalues -- 7.01313 7.03049 7.04635 7.06741 7.08707 Alpha virt. eigenvalues -- 7.12160 7.13088 7.15114 7.19733 7.20895 Alpha virt. eigenvalues -- 7.30979 7.35049 7.35693 7.40786 7.44935 Alpha virt. eigenvalues -- 7.49844 7.61965 7.70607 7.74012 7.79679 Alpha virt. eigenvalues -- 7.80353 7.86023 8.22010 8.23633 8.36864 Alpha virt. eigenvalues -- 8.38735 15.04115 15.44924 15.60954 15.72159 Alpha virt. eigenvalues -- 16.31603 17.29670 17.65113 18.34624 19.28055 Beta occ. eigenvalues -- -19.32860 -19.32206 -19.30824 -19.29546 -10.35462 Beta occ. eigenvalues -- -10.35230 -10.30340 -10.29804 -10.28927 -1.25174 Beta occ. eigenvalues -- -1.22898 -1.03422 -1.00872 -0.89008 -0.85023 Beta occ. eigenvalues -- -0.79293 -0.72144 -0.66276 -0.65174 -0.62797 Beta occ. eigenvalues -- -0.58605 -0.57733 -0.55475 -0.53039 -0.52267 Beta occ. eigenvalues -- -0.51207 -0.50443 -0.48370 -0.47513 -0.47058 Beta occ. eigenvalues -- -0.45120 -0.43963 -0.39635 -0.38607 -0.37285 Beta occ. eigenvalues -- -0.35237 Beta virt. eigenvalues -- -0.00914 0.02560 0.03523 0.03736 0.04344 Beta virt. eigenvalues -- 0.05298 0.05615 0.05958 0.06039 0.06533 Beta virt. eigenvalues -- 0.07976 0.08512 0.09678 0.09930 0.10572 Beta virt. eigenvalues -- 0.11049 0.11580 0.11753 0.12264 0.12478 Beta virt. eigenvalues -- 0.12855 0.13299 0.13708 0.14046 0.14400 Beta virt. eigenvalues -- 0.14950 0.15541 0.16084 0.16185 0.16741 Beta virt. eigenvalues -- 0.17880 0.18374 0.18813 0.19581 0.19973 Beta virt. eigenvalues -- 0.20473 0.20829 0.21243 0.22049 0.22752 Beta virt. eigenvalues -- 0.23292 0.23424 0.24151 0.25055 0.25231 Beta virt. eigenvalues -- 0.25831 0.26111 0.26419 0.27087 0.27529 Beta virt. eigenvalues -- 0.28000 0.28607 0.28902 0.29653 0.29772 Beta virt. eigenvalues -- 0.30454 0.31269 0.31582 0.32284 0.32627 Beta virt. eigenvalues -- 0.32818 0.33319 0.33885 0.34395 0.35211 Beta virt. eigenvalues -- 0.36086 0.36187 0.36516 0.36875 0.37423 Beta virt. eigenvalues -- 0.38520 0.38747 0.38945 0.39572 0.40425 Beta virt. eigenvalues -- 0.40515 0.41449 0.41610 0.41737 0.42255 Beta virt. eigenvalues -- 0.42482 0.43131 0.43433 0.43999 0.44323 Beta virt. eigenvalues -- 0.45202 0.45496 0.46434 0.46715 0.46770 Beta virt. eigenvalues -- 0.47819 0.48202 0.48691 0.49382 0.50015 Beta virt. eigenvalues -- 0.50295 0.50504 0.50657 0.51640 0.52171 Beta virt. eigenvalues -- 0.53204 0.53495 0.54290 0.54792 0.55114 Beta virt. eigenvalues -- 0.55335 0.55994 0.56300 0.56853 0.57516 Beta virt. eigenvalues -- 0.57740 0.58826 0.58996 0.59756 0.61125 Beta virt. eigenvalues -- 0.61445 0.61692 0.62897 0.63228 0.64274 Beta virt. eigenvalues -- 0.64465 0.65366 0.66025 0.66983 0.67908 Beta virt. eigenvalues -- 0.69015 0.69406 0.70395 0.70616 0.71597 Beta virt. eigenvalues -- 0.72015 0.73637 0.74636 0.75144 0.75450 Beta virt. eigenvalues -- 0.75844 0.76470 0.77060 0.78139 0.78607 Beta virt. eigenvalues -- 0.79848 0.80363 0.81475 0.82287 0.82420 Beta virt. eigenvalues -- 0.82592 0.83319 0.83682 0.84658 0.85389 Beta virt. eigenvalues -- 0.86737 0.87549 0.87970 0.88566 0.88886 Beta virt. eigenvalues -- 0.89131 0.89875 0.90332 0.90801 0.91222 Beta virt. eigenvalues -- 0.91538 0.92641 0.92983 0.94596 0.94716 Beta virt. eigenvalues -- 0.95368 0.95610 0.96484 0.96874 0.97919 Beta virt. eigenvalues -- 0.98813 0.98888 0.99679 1.00024 1.01210 Beta virt. eigenvalues -- 1.02039 1.02207 1.03305 1.04080 1.04436 Beta virt. eigenvalues -- 1.05090 1.05137 1.06219 1.06544 1.07249 Beta virt. eigenvalues -- 1.07819 1.07988 1.08464 1.09616 1.10677 Beta virt. eigenvalues -- 1.11486 1.12498 1.13149 1.13451 1.14232 Beta virt. eigenvalues -- 1.14558 1.15541 1.16557 1.16608 1.17225 Beta virt. eigenvalues -- 1.17602 1.17951 1.19301 1.20021 1.20855 Beta virt. eigenvalues -- 1.22294 1.22867 1.23287 1.24522 1.24550 Beta virt. eigenvalues -- 1.25177 1.25845 1.26425 1.27219 1.28243 Beta virt. eigenvalues -- 1.29139 1.29801 1.31156 1.31865 1.33166 Beta virt. eigenvalues -- 1.34003 1.34442 1.35590 1.36008 1.36518 Beta virt. eigenvalues -- 1.37887 1.38444 1.39399 1.39619 1.41471 Beta virt. eigenvalues -- 1.42198 1.42707 1.43298 1.44319 1.44516 Beta virt. eigenvalues -- 1.45137 1.46029 1.46858 1.47314 1.47872 Beta virt. eigenvalues -- 1.48119 1.49143 1.50444 1.51767 1.52900 Beta virt. eigenvalues -- 1.53490 1.53888 1.55042 1.55681 1.56137 Beta virt. eigenvalues -- 1.56974 1.57900 1.58289 1.59041 1.60484 Beta virt. eigenvalues -- 1.61477 1.62182 1.62465 1.62690 1.62959 Beta virt. eigenvalues -- 1.63891 1.64680 1.65693 1.66921 1.67276 Beta virt. eigenvalues -- 1.67499 1.68027 1.68874 1.69130 1.70825 Beta virt. eigenvalues -- 1.71811 1.72248 1.73307 1.74740 1.75051 Beta virt. eigenvalues -- 1.75818 1.76564 1.77485 1.77811 1.79719 Beta virt. eigenvalues -- 1.80741 1.81444 1.83176 1.83365 1.83987 Beta virt. eigenvalues -- 1.84759 1.85488 1.87156 1.87349 1.87986 Beta virt. eigenvalues -- 1.89712 1.90704 1.92327 1.92541 1.94250 Beta virt. eigenvalues -- 1.94892 1.95755 1.96763 1.97800 1.98972 Beta virt. eigenvalues -- 2.00547 2.00867 2.02268 2.03089 2.05425 Beta virt. eigenvalues -- 2.06073 2.06494 2.07514 2.07858 2.09579 Beta virt. eigenvalues -- 2.10317 2.10872 2.11638 2.13164 2.13964 Beta virt. eigenvalues -- 2.15036 2.16191 2.16479 2.17647 2.19322 Beta virt. eigenvalues -- 2.19881 2.20661 2.22233 2.23798 2.24543 Beta virt. eigenvalues -- 2.25361 2.27367 2.27985 2.28194 2.30244 Beta virt. eigenvalues -- 2.30966 2.31733 2.34256 2.35138 2.37525 Beta virt. eigenvalues -- 2.37987 2.40050 2.41536 2.42450 2.44266 Beta virt. eigenvalues -- 2.45741 2.47680 2.48563 2.50355 2.51370 Beta virt. eigenvalues -- 2.52636 2.53745 2.55559 2.56449 2.58024 Beta virt. eigenvalues -- 2.60117 2.61289 2.61953 2.64456 2.65930 Beta virt. eigenvalues -- 2.67474 2.69189 2.69869 2.70840 2.73449 Beta virt. eigenvalues -- 2.75694 2.76425 2.77453 2.81637 2.83275 Beta virt. eigenvalues -- 2.83858 2.85597 2.86181 2.86928 2.91008 Beta virt. eigenvalues -- 2.93002 2.94393 2.96580 2.98204 3.00960 Beta virt. eigenvalues -- 3.02522 3.04063 3.05986 3.07254 3.08894 Beta virt. eigenvalues -- 3.09898 3.12414 3.13892 3.15701 3.17665 Beta virt. eigenvalues -- 3.19933 3.23006 3.23402 3.24870 3.28062 Beta virt. eigenvalues -- 3.28277 3.28575 3.29490 3.32026 3.33869 Beta virt. eigenvalues -- 3.34490 3.36315 3.37692 3.38122 3.40305 Beta virt. eigenvalues -- 3.41226 3.41541 3.43859 3.44984 3.45773 Beta virt. eigenvalues -- 3.46208 3.48408 3.49853 3.50398 3.52449 Beta virt. eigenvalues -- 3.53776 3.54230 3.56702 3.56937 3.58740 Beta virt. eigenvalues -- 3.59612 3.60088 3.63704 3.65412 3.67114 Beta virt. eigenvalues -- 3.67711 3.69023 3.69583 3.70691 3.71411 Beta virt. eigenvalues -- 3.73043 3.74132 3.75273 3.76425 3.77392 Beta virt. eigenvalues -- 3.79091 3.79449 3.81300 3.81510 3.84210 Beta virt. eigenvalues -- 3.86017 3.86763 3.87907 3.89615 3.90672 Beta virt. eigenvalues -- 3.93328 3.95807 3.96379 3.96762 3.98561 Beta virt. eigenvalues -- 3.99330 4.01619 4.02001 4.03898 4.04034 Beta virt. eigenvalues -- 4.05809 4.06819 4.07017 4.09510 4.09702 Beta virt. eigenvalues -- 4.11743 4.12405 4.13950 4.15345 4.17222 Beta virt. eigenvalues -- 4.17451 4.19710 4.20358 4.22087 4.22472 Beta virt. eigenvalues -- 4.25725 4.26693 4.27859 4.28755 4.29395 Beta virt. eigenvalues -- 4.30411 4.32301 4.34731 4.36090 4.37028 Beta virt. eigenvalues -- 4.39672 4.40334 4.41514 4.44767 4.45642 Beta virt. eigenvalues -- 4.47365 4.48309 4.50218 4.51497 4.52226 Beta virt. eigenvalues -- 4.52964 4.54516 4.56400 4.59584 4.61504 Beta virt. eigenvalues -- 4.62143 4.62726 4.63765 4.65538 4.66753 Beta virt. eigenvalues -- 4.67332 4.68920 4.70989 4.73641 4.75201 Beta virt. eigenvalues -- 4.76696 4.77351 4.78738 4.82147 4.84707 Beta virt. eigenvalues -- 4.85996 4.88048 4.90843 4.92665 4.93077 Beta virt. eigenvalues -- 4.95945 4.97345 4.97535 4.98355 4.99127 Beta virt. eigenvalues -- 5.00547 5.02819 5.04108 5.04465 5.07079 Beta virt. eigenvalues -- 5.07926 5.09745 5.12564 5.13948 5.15515 Beta virt. eigenvalues -- 5.16519 5.18259 5.18581 5.20236 5.21101 Beta virt. eigenvalues -- 5.23316 5.24519 5.25412 5.26654 5.28421 Beta virt. eigenvalues -- 5.29771 5.31483 5.33187 5.35125 5.38082 Beta virt. eigenvalues -- 5.40526 5.42341 5.44837 5.45873 5.51736 Beta virt. eigenvalues -- 5.53635 5.55673 5.59639 5.63364 5.65135 Beta virt. eigenvalues -- 5.70155 5.72120 5.74582 5.79664 5.82658 Beta virt. eigenvalues -- 5.86366 5.89464 5.92160 5.93395 5.94369 Beta virt. eigenvalues -- 5.98513 6.02751 6.05315 6.07275 6.12481 Beta virt. eigenvalues -- 6.13919 6.16458 6.29675 6.31267 6.35002 Beta virt. eigenvalues -- 6.38122 6.39195 6.41320 6.46566 6.46815 Beta virt. eigenvalues -- 6.51405 6.52063 6.54469 6.55697 6.57894 Beta virt. eigenvalues -- 6.60689 6.61458 6.63665 6.69763 6.70403 Beta virt. eigenvalues -- 6.73160 6.75530 6.76597 6.80909 6.82202 Beta virt. eigenvalues -- 6.90233 6.92583 6.94391 6.95026 6.97876 Beta virt. eigenvalues -- 6.98631 7.01361 7.03084 7.04774 7.06774 Beta virt. eigenvalues -- 7.08765 7.12213 7.13175 7.15178 7.19784 Beta virt. eigenvalues -- 7.20949 7.31065 7.35113 7.35806 7.41008 Beta virt. eigenvalues -- 7.44988 7.49961 7.62088 7.70638 7.74056 Beta virt. eigenvalues -- 7.79765 7.80474 7.86134 8.22027 8.23717 Beta virt. eigenvalues -- 8.36935 8.38757 15.04238 15.44960 15.61019 Beta virt. eigenvalues -- 15.72226 16.33061 17.29751 17.65221 18.34717 Beta virt. eigenvalues -- 19.28415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380048 0.320883 -0.020858 -0.018784 0.003763 0.001973 2 C 0.320883 6.105618 0.412351 0.460837 -0.204894 -0.137532 3 H -0.020858 0.412351 0.426391 -0.007969 -0.021510 -0.003139 4 H -0.018784 0.460837 -0.007969 0.434664 -0.021589 -0.055490 5 C 0.003763 -0.204894 -0.021510 -0.021589 5.739547 0.354390 6 H 0.001973 -0.137532 -0.003139 -0.055490 0.354390 0.734988 7 C -0.017501 0.049386 -0.027012 -0.008503 -0.135388 -0.040284 8 H 0.013068 -0.040465 -0.032963 -0.007495 -0.138594 0.014190 9 C -0.001350 -0.002616 0.005433 0.008275 0.084676 -0.071360 10 H -0.004623 0.026262 0.006196 0.000234 -0.016813 0.004939 11 C 0.008273 0.012218 0.003859 -0.004920 -0.015300 -0.011285 12 H 0.001702 0.004135 0.000380 -0.000915 -0.003927 -0.005384 13 H 0.001336 0.003040 0.000713 -0.000893 -0.014849 -0.002660 14 H -0.000376 -0.002575 -0.000307 0.000108 0.013793 0.000258 15 O -0.007457 0.055686 0.011274 0.030604 -0.203728 -0.112338 16 O 0.002192 -0.023142 -0.004690 -0.004988 -0.084500 0.008010 17 H 0.000689 0.005557 -0.000734 -0.000870 0.002917 0.004908 18 O 0.001718 0.015122 0.007535 0.000840 0.040361 -0.001085 19 O -0.000170 -0.000408 -0.000190 0.000298 -0.016262 -0.003565 20 H 0.000365 0.001477 0.000083 0.000087 -0.001998 -0.002590 7 8 9 10 11 12 1 H -0.017501 0.013068 -0.001350 -0.004623 0.008273 0.001702 2 C 0.049386 -0.040465 -0.002616 0.026262 0.012218 0.004135 3 H -0.027012 -0.032963 0.005433 0.006196 0.003859 0.000380 4 H -0.008503 -0.007495 0.008275 0.000234 -0.004920 -0.000915 5 C -0.135388 -0.138594 0.084676 -0.016813 -0.015300 -0.003927 6 H -0.040284 0.014190 -0.071360 0.004939 -0.011285 -0.005384 7 C 5.848527 0.382003 -0.332518 -0.058822 -0.105600 -0.035042 8 H 0.382003 0.849986 -0.199564 -0.078680 0.012690 0.003311 9 C -0.332518 -0.199564 7.342393 0.217081 -0.294405 0.032248 10 H -0.058822 -0.078680 0.217081 0.689460 -0.064693 -0.012244 11 C -0.105600 0.012690 -0.294405 -0.064693 5.957404 0.363614 12 H -0.035042 0.003311 0.032248 -0.012244 0.363614 0.372343 13 H -0.039556 0.000165 0.038714 0.007529 0.340843 0.011842 14 H 0.004059 0.004469 -0.141146 -0.038373 0.481667 -0.015967 15 O 0.067237 0.048477 -0.007060 -0.000627 -0.001118 0.000141 16 O 0.026939 -0.004400 -0.003363 0.000552 0.003850 0.000600 17 H 0.010920 -0.014855 -0.001694 0.000617 -0.000758 -0.000049 18 O -0.078297 -0.180215 -0.002604 0.011394 0.059334 0.002729 19 O -0.100695 0.027293 0.005707 -0.009071 -0.013478 -0.000888 20 H -0.005471 -0.004872 -0.002547 0.001892 0.014490 -0.000847 13 14 15 16 17 18 1 H 0.001336 -0.000376 -0.007457 0.002192 0.000689 0.001718 2 C 0.003040 -0.002575 0.055686 -0.023142 0.005557 0.015122 3 H 0.000713 -0.000307 0.011274 -0.004690 -0.000734 0.007535 4 H -0.000893 0.000108 0.030604 -0.004988 -0.000870 0.000840 5 C -0.014849 0.013793 -0.203728 -0.084500 0.002917 0.040361 6 H -0.002660 0.000258 -0.112338 0.008010 0.004908 -0.001085 7 C -0.039556 0.004059 0.067237 0.026939 0.010920 -0.078297 8 H 0.000165 0.004469 0.048477 -0.004400 -0.014855 -0.180215 9 C 0.038714 -0.141146 -0.007060 -0.003363 -0.001694 -0.002604 10 H 0.007529 -0.038373 -0.000627 0.000552 0.000617 0.011394 11 C 0.340843 0.481667 -0.001118 0.003850 -0.000758 0.059334 12 H 0.011842 -0.015967 0.000141 0.000600 -0.000049 0.002729 13 H 0.365119 -0.048300 0.000516 0.000811 -0.000859 -0.003336 14 H -0.048300 0.539224 -0.000245 -0.000171 -0.000138 0.013142 15 O 0.000516 -0.000245 8.807585 -0.187601 0.028789 0.006196 16 O 0.000811 -0.000171 -0.187601 8.529648 0.166192 -0.010374 17 H -0.000859 -0.000138 0.028789 0.166192 0.533097 0.019117 18 O -0.003336 0.013142 0.006196 -0.010374 0.019117 8.715379 19 O 0.002411 0.000508 -0.004517 0.003982 -0.006179 -0.222904 20 H 0.000848 0.001911 0.000785 0.000261 -0.000237 0.052976 19 20 1 H -0.000170 0.000365 2 C -0.000408 0.001477 3 H -0.000190 0.000083 4 H 0.000298 0.000087 5 C -0.016262 -0.001998 6 H -0.003565 -0.002590 7 C -0.100695 -0.005471 8 H 0.027293 -0.004872 9 C 0.005707 -0.002547 10 H -0.009071 0.001892 11 C -0.013478 0.014490 12 H -0.000888 -0.000847 13 H 0.002411 0.000848 14 H 0.000508 0.001911 15 O -0.004517 0.000785 16 O 0.003982 0.000261 17 H -0.006179 -0.000237 18 O -0.222904 0.052976 19 O 8.540495 0.177204 20 H 0.177204 0.565627 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.004067 -0.000660 0.001752 -0.001501 -0.000633 -0.001534 2 C -0.000660 0.020621 0.001515 -0.003132 0.004785 0.002131 3 H 0.001752 0.001515 -0.003288 0.000021 0.001564 -0.000477 4 H -0.001501 -0.003132 0.000021 0.003874 -0.002132 0.000293 5 C -0.000633 0.004785 0.001564 -0.002132 0.048843 0.009084 6 H -0.001534 0.002131 -0.000477 0.000293 0.009084 -0.006940 7 C 0.002123 -0.007337 -0.004372 0.003772 0.007478 0.007596 8 H -0.000750 -0.003856 -0.000501 0.000220 -0.015726 -0.001291 9 C 0.001533 -0.000925 0.001431 0.000720 -0.011386 -0.007759 10 H -0.000806 0.000091 0.000463 -0.000388 0.002570 0.000739 11 C -0.000154 0.000200 -0.000034 -0.000323 -0.005843 -0.000489 12 H 0.000865 0.001094 -0.000057 0.000022 0.000601 -0.000875 13 H 0.000014 0.000235 0.000183 -0.000250 -0.001104 -0.000815 14 H -0.000293 -0.000892 -0.000115 0.000058 -0.001299 0.000396 15 O 0.000258 -0.001417 -0.000290 0.000608 -0.007321 -0.001208 16 O 0.000025 -0.000060 -0.000087 0.000094 -0.001457 -0.000212 17 H 0.000000 0.000069 0.000031 -0.000001 0.000548 -0.000038 18 O 0.000091 0.000412 0.000453 -0.000402 -0.006949 -0.000482 19 O -0.000029 -0.000021 0.000013 0.000028 0.001417 0.000031 20 H 0.000031 0.000095 0.000000 0.000020 0.000308 -0.000012 7 8 9 10 11 12 1 H 0.002123 -0.000750 0.001533 -0.000806 -0.000154 0.000865 2 C -0.007337 -0.003856 -0.000925 0.000091 0.000200 0.001094 3 H -0.004372 -0.000501 0.001431 0.000463 -0.000034 -0.000057 4 H 0.003772 0.000220 0.000720 -0.000388 -0.000323 0.000022 5 C 0.007478 -0.015726 -0.011386 0.002570 -0.005843 0.000601 6 H 0.007596 -0.001291 -0.007759 0.000739 -0.000489 -0.000875 7 C 0.003789 0.031390 -0.138559 -0.002093 0.039597 -0.007393 8 H 0.031390 0.026221 -0.052389 -0.003902 0.007785 -0.000220 9 C -0.138559 -0.052389 1.508309 -0.022309 -0.137483 0.003037 10 H -0.002093 -0.003902 -0.022309 -0.086849 -0.005437 0.003396 11 C 0.039597 0.007785 -0.137483 -0.005437 0.010533 0.009898 12 H -0.007393 -0.000220 0.003037 0.003396 0.009898 0.047237 13 H -0.004126 -0.000531 -0.011240 -0.001201 0.011488 0.003341 14 H 0.015251 0.001796 -0.039370 -0.006096 0.024725 -0.015133 15 O 0.002315 0.003368 -0.000232 -0.000568 0.000146 0.000014 16 O 0.001606 0.000482 -0.000332 -0.000107 -0.000008 -0.000012 17 H 0.000026 -0.000461 0.000496 0.000038 -0.000044 0.000015 18 O -0.004977 0.005620 -0.024755 -0.001551 0.005130 0.000276 19 O 0.005484 -0.002990 -0.004299 -0.001053 -0.001113 0.000089 20 H -0.004319 -0.000938 0.015749 0.000196 -0.002655 0.000066 13 14 15 16 17 18 1 H 0.000014 -0.000293 0.000258 0.000025 0.000000 0.000091 2 C 0.000235 -0.000892 -0.001417 -0.000060 0.000069 0.000412 3 H 0.000183 -0.000115 -0.000290 -0.000087 0.000031 0.000453 4 H -0.000250 0.000058 0.000608 0.000094 -0.000001 -0.000402 5 C -0.001104 -0.001299 -0.007321 -0.001457 0.000548 -0.006949 6 H -0.000815 0.000396 -0.001208 -0.000212 -0.000038 -0.000482 7 C -0.004126 0.015251 0.002315 0.001606 0.000026 -0.004977 8 H -0.000531 0.001796 0.003368 0.000482 -0.000461 0.005620 9 C -0.011240 -0.039370 -0.000232 -0.000332 0.000496 -0.024755 10 H -0.001201 -0.006096 -0.000568 -0.000107 0.000038 -0.001551 11 C 0.011488 0.024725 0.000146 -0.000008 -0.000044 0.005130 12 H 0.003341 -0.015133 0.000014 -0.000012 0.000015 0.000276 13 H 0.003264 0.002150 -0.000021 -0.000019 -0.000040 0.002181 14 H 0.002150 0.039965 0.000075 0.000014 -0.000010 0.000522 15 O -0.000021 0.000075 0.015163 0.000478 -0.000321 -0.000030 16 O -0.000019 0.000014 0.000478 -0.000205 -0.000182 -0.000651 17 H -0.000040 -0.000010 -0.000321 -0.000182 0.000340 -0.000122 18 O 0.002181 0.000522 -0.000030 -0.000651 -0.000122 0.051099 19 O -0.000748 0.000059 -0.000336 -0.000061 0.000186 0.000326 20 H 0.000147 -0.000761 -0.000012 -0.000004 0.000032 -0.000703 19 20 1 H -0.000029 0.000031 2 C -0.000021 0.000095 3 H 0.000013 0.000000 4 H 0.000028 0.000020 5 C 0.001417 0.000308 6 H 0.000031 -0.000012 7 C 0.005484 -0.004319 8 H -0.002990 -0.000938 9 C -0.004299 0.015749 10 H -0.001053 0.000196 11 C -0.001113 -0.002655 12 H 0.000089 0.000066 13 H -0.000748 0.000147 14 H 0.000059 -0.000761 15 O -0.000336 -0.000012 16 O -0.000061 -0.000004 17 H 0.000186 0.000032 18 O 0.000326 -0.000703 19 O 0.006331 0.001493 20 H 0.001493 -0.002138 Mulliken charges and spin densities: 1 2 1 H 0.335107 -0.003735 2 C -1.060938 0.012949 3 H 0.245159 -0.001793 4 H 0.196470 0.001599 5 C 0.639903 0.023348 6 H 0.323054 -0.001862 7 C 0.595618 -0.052749 8 H 0.346455 -0.006674 9 C -0.674301 1.080237 10 H 0.317789 -0.124867 11 C -0.746683 -0.044084 12 H 0.282218 0.046260 13 H 0.336566 0.002909 14 H 0.188458 0.021040 15 O -0.532597 0.010670 16 O -0.419808 -0.000699 17 H 0.253570 0.000563 18 O -0.447028 0.025489 19 O -0.379570 0.004807 20 H 0.200556 0.006594 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.284202 0.009020 5 C 0.962958 0.021485 7 C 0.942073 -0.059424 9 C -0.356512 0.955370 11 C 0.060560 0.026126 15 O -0.532597 0.010670 16 O -0.166238 -0.000136 18 O -0.447028 0.025489 19 O -0.179014 0.011401 APT charges: 1 1 H 0.002610 2 C 0.009004 3 H 0.005226 4 H 0.004616 5 C 0.448236 6 H -0.023762 7 C 0.334496 8 H -0.023661 9 C -0.024848 10 H 0.008571 11 C 0.010917 12 H 0.000606 13 H 0.014749 14 H 0.001147 15 O -0.363526 16 O -0.303190 17 H 0.292806 18 O -0.344660 19 O -0.285549 20 H 0.236211 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.021457 5 C 0.424474 7 C 0.310835 9 C -0.016277 11 C 0.027419 15 O -0.363526 16 O -0.010384 18 O -0.344660 19 O -0.049339 Electronic spatial extent (au): = 1337.0367 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6889 Y= 2.4341 Z= 0.0414 Tot= 4.4198 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7294 YY= -53.8831 ZZ= -55.2013 XY= 2.5841 XZ= -2.4072 YZ= -1.1462 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4582 YY= 1.3882 ZZ= 0.0700 XY= 2.5841 XZ= -2.4072 YZ= -1.1462 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8665 YYY= -13.8929 ZZZ= -1.8911 XYY= 2.9150 XXY= -3.3125 XXZ= -0.6121 XZZ= 0.9380 YZZ= -2.0880 YYZ= 5.0357 XYZ= 3.4892 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -839.6247 YYYY= -624.6069 ZZZZ= -210.8497 XXXY= 48.1558 XXXZ= -2.8911 YYYX= -1.2107 YYYZ= -8.6583 ZZZX= 3.6899 ZZZY= -2.8352 XXYY= -224.8333 XXZZ= -183.5600 YYZZ= -140.5577 XXYZ= 2.9813 YYXZ= -0.7487 ZZXY= 1.1803 N-N= 5.080639984325D+02 E-N=-2.183255375602D+03 KE= 4.949984600422D+02 Exact polarizability: 89.101 0.648 88.260 -0.180 -1.277 74.722 Approx polarizability: 88.892 1.004 90.476 1.686 -1.934 85.357 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00087 3.90622 1.39384 1.30297 2 C(13) 0.00301 3.38904 1.20929 1.13046 3 H(1) 0.00008 0.37533 0.13393 0.12520 4 H(1) 0.00013 0.57344 0.20462 0.19128 5 C(13) 0.03884 43.66307 15.58007 14.56443 6 H(1) -0.00019 -0.84315 -0.30086 -0.28125 7 C(13) -0.02631 -29.57620 -10.55352 -9.86556 8 H(1) 0.00192 8.58446 3.06315 2.86347 9 C(13) 0.03467 38.97817 13.90838 13.00172 10 H(1) -0.01355 -60.55597 -21.60787 -20.19930 11 C(13) -0.02492 -28.01011 -9.99470 -9.34317 12 H(1) 0.03049 136.26845 48.62397 45.45426 13 H(1) 0.00557 24.89211 8.88212 8.30311 14 H(1) 0.00883 39.46557 14.08230 13.16430 15 O(17) 0.00172 -1.04259 -0.37202 -0.34777 16 O(17) 0.00085 -0.51354 -0.18324 -0.17130 17 H(1) 0.00017 0.77673 0.27716 0.25909 18 O(17) 0.03995 -24.21742 -8.64138 -8.07806 19 O(17) 0.00066 -0.39799 -0.14201 -0.13276 20 H(1) -0.00019 -0.82732 -0.29521 -0.27596 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.007173 0.002168 -0.009341 2 Atom 0.013648 -0.004194 -0.009454 3 Atom 0.004178 -0.002926 -0.001252 4 Atom 0.003648 -0.000916 -0.002731 5 Atom 0.029959 -0.018154 -0.011805 6 Atom 0.004171 -0.006680 0.002509 7 Atom 0.008019 -0.002352 -0.005667 8 Atom 0.003728 -0.000909 -0.002818 9 Atom 0.088805 0.437292 -0.526098 10 Atom -0.021923 0.006160 0.015763 11 Atom -0.006408 -0.000199 0.006607 12 Atom -0.008532 0.000609 0.007923 13 Atom -0.007219 -0.008365 0.015585 14 Atom 0.004555 -0.006113 0.001558 15 Atom 0.057931 -0.029051 -0.028880 16 Atom 0.001123 0.000400 -0.001523 17 Atom 0.001557 0.000752 -0.002308 18 Atom -0.036161 0.079678 -0.043517 19 Atom 0.012228 0.003404 -0.015632 20 Atom -0.005594 0.013645 -0.008051 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009638 -0.001063 -0.000234 2 Atom -0.000640 -0.002289 0.000583 3 Atom 0.002325 -0.004013 -0.001317 4 Atom 0.002629 0.000472 0.000304 5 Atom 0.022141 0.033323 0.013979 6 Atom -0.001011 0.006853 0.000362 7 Atom -0.018488 0.007020 -0.008003 8 Atom -0.008394 -0.011274 0.008832 9 Atom 0.794647 0.124060 0.150885 10 Atom 0.009311 0.048955 -0.049385 11 Atom 0.010574 -0.002926 0.011823 12 Atom 0.001530 -0.001673 0.011229 13 Atom 0.000532 -0.001918 -0.004823 14 Atom -0.006020 -0.012173 0.004161 15 Atom 0.014808 0.020425 -0.000775 16 Atom -0.003126 0.000804 -0.000533 17 Atom -0.002843 0.001026 -0.001283 18 Atom -0.064541 0.035240 -0.070391 19 Atom -0.013038 0.004934 -0.003622 20 Atom 0.003443 -0.001477 -0.001282 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0094 -5.033 -1.796 -1.679 0.1003 -0.0633 0.9929 1 H(1) Bbb -0.0052 -2.793 -0.997 -0.932 -0.6036 0.7894 0.1113 Bcc 0.0147 7.826 2.793 2.611 0.7909 0.6106 -0.0410 Baa -0.0097 -1.305 -0.466 -0.435 0.0945 -0.0935 0.9911 2 C(13) Bbb -0.0042 -0.560 -0.200 -0.187 0.0472 0.9949 0.0893 Bcc 0.0139 1.865 0.666 0.622 0.9944 -0.0384 -0.0984 Baa -0.0037 -1.953 -0.697 -0.652 -0.1064 0.9363 0.3346 3 H(1) Bbb -0.0034 -1.795 -0.640 -0.599 0.5122 -0.2368 0.8256 Bcc 0.0070 3.748 1.337 1.250 0.8522 0.2592 -0.4544 Baa -0.0028 -1.484 -0.530 -0.495 -0.0160 -0.1387 0.9902 4 H(1) Bbb -0.0021 -1.124 -0.401 -0.375 -0.4207 0.8993 0.1192 Bcc 0.0049 2.608 0.930 0.870 0.9070 0.4147 0.0727 Baa -0.0308 -4.135 -1.475 -1.379 -0.3500 -0.3481 0.8697 5 C(13) Bbb -0.0266 -3.574 -1.275 -1.192 -0.4453 0.8786 0.1725 Bcc 0.0574 7.709 2.751 2.571 0.8241 0.3269 0.4626 Baa -0.0070 -3.712 -1.325 -1.238 0.1988 0.9632 -0.1808 6 H(1) Bbb -0.0033 -1.762 -0.629 -0.588 -0.6315 0.2670 0.7280 Bcc 0.0103 5.474 1.953 1.826 0.7495 -0.0306 0.6613 Baa -0.0169 -2.269 -0.810 -0.757 0.5322 0.8105 0.2446 7 C(13) Bbb -0.0086 -1.157 -0.413 -0.386 -0.4010 -0.0132 0.9160 Bcc 0.0255 3.426 1.223 1.143 0.7456 -0.5856 0.3180 Baa -0.0121 -6.440 -2.298 -2.148 0.4101 -0.3561 0.8397 8 H(1) Bbb -0.0073 -3.892 -1.389 -1.298 0.6231 0.7817 0.0272 Bcc 0.0194 10.331 3.686 3.446 0.6660 -0.5121 -0.5424 Baa -0.5521 -74.092 -26.438 -24.714 0.6544 -0.4308 -0.6215 9 C(13) Bbb -0.5479 -73.523 -26.235 -24.525 0.4293 -0.4649 0.7743 Bcc 1.1000 147.615 52.673 49.239 0.6225 0.7735 0.1193 Baa -0.0737 -39.348 -14.040 -13.125 0.6543 -0.4513 -0.6068 10 H(1) Bbb 0.0019 0.987 0.352 0.329 0.6703 0.7177 0.1890 Bcc 0.0719 38.361 13.688 12.796 0.3502 -0.5304 0.7720 Baa -0.0183 -2.450 -0.874 -0.817 0.6658 -0.6404 0.3828 11 C(13) Bbb 0.0019 0.253 0.090 0.085 0.7160 0.4043 -0.5690 Bcc 0.0164 2.197 0.784 0.733 0.2096 0.6530 0.7278 Baa -0.0103 -5.505 -1.964 -1.836 0.7806 -0.4978 0.3780 12 H(1) Bbb -0.0058 -3.077 -1.098 -1.026 0.6248 0.6394 -0.4481 Bcc 0.0161 8.582 3.062 2.863 -0.0187 0.5860 0.8101 Baa -0.0093 -4.969 -1.773 -1.657 -0.0807 0.9797 0.1836 13 H(1) Bbb -0.0074 -3.933 -1.403 -1.312 0.9933 0.0637 0.0964 Bcc 0.0167 8.902 3.176 2.969 -0.0827 -0.1901 0.9783 Baa -0.0097 -5.184 -1.850 -1.729 0.6747 0.4983 0.5445 14 H(1) Bbb -0.0078 -4.182 -1.492 -1.395 -0.1520 0.8157 -0.5581 Bcc 0.0176 9.366 3.342 3.124 0.7223 -0.2938 -0.6261 Baa -0.0364 2.636 0.941 0.879 -0.2581 0.5975 0.7592 15 O(17) Bbb -0.0282 2.044 0.729 0.682 0.0107 0.7876 -0.6161 Bcc 0.0647 -4.680 -1.670 -1.561 0.9661 0.1509 0.2097 Baa -0.0024 0.174 0.062 0.058 0.6744 0.7157 -0.1815 16 O(17) Bbb -0.0017 0.120 0.043 0.040 -0.0019 0.2475 0.9689 Bcc 0.0041 -0.295 -0.105 -0.098 0.7384 -0.6530 0.1683 Baa -0.0028 -1.481 -0.528 -0.494 0.0039 0.3447 0.9387 17 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 0.6871 0.6811 -0.2530 Bcc 0.0044 2.356 0.841 0.786 0.7266 -0.6459 0.2342 Baa -0.0777 5.622 2.006 1.875 -0.3777 0.2446 0.8931 18 O(17) Bbb -0.0642 4.642 1.656 1.548 0.8439 0.4879 0.2233 Bcc 0.1419 -10.264 -3.663 -3.424 -0.3811 0.8379 -0.3907 Baa -0.0166 1.202 0.429 0.401 -0.1249 0.0973 0.9874 19 O(17) Bbb -0.0059 0.430 0.154 0.144 0.5840 0.8118 -0.0061 Bcc 0.0226 -1.633 -0.583 -0.545 0.8021 -0.5758 0.1582 Baa -0.0087 -4.668 -1.666 -1.557 0.4383 -0.0159 0.8987 20 H(1) Bbb -0.0056 -2.986 -1.066 -0.996 0.8817 -0.1866 -0.4333 Bcc 0.0143 7.654 2.731 2.553 0.1746 0.9823 -0.0677 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.7032 -0.0011 -0.0006 0.0014 1.1256 7.4924 Low frequencies --- 62.2687 70.1589 112.9369 Diagonal vibrational polarizability: 26.1523235 53.2170437 26.6892336 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 -- 62.2649 70.1463 112.9363 Red. masses -- 4.0799 2.7612 1.9499 Frc consts -- 0.0093 0.0080 0.0147 IR Inten -- 0.1818 0.5043 0.8439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 0.02 0.40 -0.11 -0.02 0.04 -0.06 -0.02 -0.01 2 6 -0.07 0.06 0.24 -0.09 0.00 0.05 -0.02 0.02 0.04 3 1 -0.14 0.22 0.21 -0.06 0.02 0.05 0.05 0.04 0.05 4 1 -0.04 0.01 0.23 -0.11 0.03 0.07 -0.07 0.05 0.10 5 6 0.00 -0.04 0.07 -0.06 -0.02 0.02 -0.01 -0.01 0.00 6 1 0.01 -0.18 0.09 -0.06 -0.04 0.02 -0.06 -0.03 0.00 7 6 0.02 -0.04 0.02 -0.03 -0.03 0.00 0.03 -0.03 -0.05 8 1 0.10 -0.11 0.05 -0.02 -0.02 0.00 0.04 0.02 -0.06 9 6 0.02 -0.01 -0.13 -0.05 -0.06 0.01 0.01 -0.06 -0.02 10 1 0.09 -0.07 -0.20 -0.25 -0.30 -0.04 -0.12 -0.18 -0.03 11 6 -0.07 0.11 -0.19 0.19 0.24 0.03 0.07 -0.02 -0.01 12 1 -0.03 0.10 -0.20 0.35 0.26 -0.20 -0.28 0.27 -0.26 13 1 -0.20 0.14 -0.12 0.22 0.34 0.14 0.51 0.21 0.11 14 1 -0.06 0.20 -0.29 0.21 0.34 0.17 -0.01 -0.48 0.11 15 8 0.03 0.04 -0.07 -0.04 0.02 0.02 0.04 0.04 0.04 16 8 0.11 -0.09 -0.20 -0.02 0.01 0.01 0.01 0.02 0.02 17 1 0.07 -0.05 -0.19 -0.01 0.00 0.00 0.07 -0.02 -0.05 18 8 -0.02 0.01 0.11 -0.01 -0.06 -0.02 0.05 -0.05 -0.09 19 8 -0.03 -0.03 0.14 0.08 -0.09 -0.10 -0.16 0.07 0.05 20 1 -0.03 0.02 0.12 0.04 -0.16 -0.15 -0.05 0.11 0.23 4 5 6 A A A Frequencies -- 118.5323 172.7078 190.2423 Red. masses -- 1.5381 4.4528 2.4355 Frc consts -- 0.0127 0.0783 0.0519 IR Inten -- 1.7904 6.8235 8.2302 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 0.00 0.08 0.01 0.35 0.03 0.00 -0.15 2 6 -0.04 0.01 0.01 -0.01 -0.04 0.09 0.12 0.04 0.12 3 1 -0.02 0.03 0.02 -0.22 0.12 0.04 0.51 0.09 0.17 4 1 -0.06 0.04 0.04 0.11 -0.19 -0.01 -0.06 0.07 0.45 5 6 -0.01 -0.01 -0.01 -0.01 -0.09 -0.04 -0.03 0.00 -0.05 6 1 -0.05 -0.02 -0.01 0.06 -0.18 -0.02 -0.06 -0.09 -0.05 7 6 0.01 -0.03 -0.04 -0.05 -0.02 0.00 -0.04 0.06 -0.09 8 1 0.02 -0.01 -0.04 -0.08 -0.02 -0.01 -0.07 0.08 -0.10 9 6 0.01 -0.04 -0.03 0.00 0.05 0.01 -0.07 0.01 -0.03 10 1 0.01 -0.02 -0.01 0.10 0.17 0.03 -0.21 -0.09 -0.02 11 6 0.07 -0.04 0.00 -0.04 0.03 0.00 0.01 -0.02 0.01 12 1 0.52 -0.35 0.20 -0.13 0.09 -0.02 0.08 -0.07 0.02 13 1 -0.35 -0.27 -0.13 0.03 0.07 0.02 0.01 -0.06 -0.03 14 1 0.17 0.49 -0.04 -0.05 -0.06 -0.01 0.02 0.03 0.07 15 8 0.02 0.03 0.03 -0.06 -0.15 -0.15 -0.10 -0.09 -0.08 16 8 0.02 0.04 0.04 0.28 0.20 0.16 -0.04 0.03 0.03 17 1 0.07 0.00 0.00 0.40 -0.06 0.42 -0.08 0.03 0.14 18 8 0.02 -0.04 -0.05 -0.09 -0.01 -0.02 0.08 0.06 -0.06 19 8 -0.11 0.03 0.03 -0.06 0.01 -0.09 0.05 -0.05 0.10 20 1 -0.06 0.12 0.09 -0.10 0.11 -0.21 0.13 -0.28 0.35 7 8 9 A A A Frequencies -- 204.5943 221.9026 246.9956 Red. masses -- 1.4893 1.3808 1.5330 Frc consts -- 0.0367 0.0401 0.0551 IR Inten -- 0.6012 56.5340 34.6334 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.17 0.54 0.12 0.06 0.17 -0.15 -0.08 -0.14 2 6 -0.03 0.05 0.04 0.02 -0.02 -0.03 -0.06 -0.01 0.00 3 1 -0.52 0.24 -0.06 -0.23 -0.01 -0.06 0.10 -0.03 0.03 4 1 0.24 -0.21 -0.27 0.15 -0.12 -0.21 -0.16 0.09 0.11 5 6 0.00 0.01 -0.04 0.02 0.00 0.02 -0.02 -0.03 -0.01 6 1 -0.02 -0.02 -0.03 0.04 0.03 0.02 -0.06 -0.03 -0.01 7 6 0.01 0.00 -0.05 0.00 0.02 0.03 -0.02 -0.02 -0.03 8 1 0.02 -0.02 -0.05 -0.01 0.08 0.02 -0.02 -0.05 -0.02 9 6 0.03 0.02 -0.04 -0.02 -0.01 0.04 0.09 0.12 -0.02 10 1 0.09 0.13 0.00 -0.14 -0.20 -0.02 0.33 0.42 0.05 11 6 0.08 -0.05 -0.01 -0.09 0.06 0.00 0.06 -0.01 0.00 12 1 0.05 -0.04 0.00 -0.04 0.03 0.01 -0.03 0.00 0.07 13 1 0.16 -0.06 -0.05 -0.20 0.07 0.04 0.11 -0.05 -0.06 14 1 0.07 -0.11 0.06 -0.07 0.14 -0.09 0.04 -0.09 0.01 15 8 -0.02 -0.02 -0.01 0.01 -0.01 0.01 0.03 0.04 0.03 16 8 -0.10 0.01 0.03 0.02 -0.01 0.01 0.01 0.01 0.00 17 1 -0.13 0.05 0.04 0.04 -0.03 -0.01 0.02 0.01 -0.03 18 8 0.02 0.02 -0.01 0.06 -0.03 -0.05 -0.07 0.00 0.01 19 8 0.03 -0.04 0.05 -0.02 0.05 -0.04 -0.02 -0.05 -0.02 20 1 0.03 -0.02 0.04 0.15 -0.56 0.55 0.07 -0.61 0.38 10 11 12 A A A Frequencies -- 292.0228 321.9464 352.9606 Red. masses -- 2.6679 3.1686 4.6724 Frc consts -- 0.1340 0.1935 0.3430 IR Inten -- 25.7907 3.0825 0.2652 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.02 0.00 0.47 0.23 0.08 0.25 0.17 0.10 2 6 -0.02 -0.01 0.00 0.20 -0.05 -0.01 0.19 0.11 0.06 3 1 -0.01 0.01 0.00 0.07 -0.11 -0.02 0.32 0.28 0.06 4 1 -0.03 0.00 0.01 0.40 -0.39 -0.10 0.18 -0.06 0.25 5 6 -0.01 -0.02 -0.02 -0.08 0.02 0.02 0.09 0.03 -0.10 6 1 -0.05 -0.03 -0.02 -0.19 0.06 0.00 0.16 0.02 -0.09 7 6 -0.02 -0.01 -0.03 -0.10 0.02 -0.07 0.03 -0.12 0.07 8 1 -0.10 0.13 -0.07 -0.09 0.03 -0.07 -0.06 -0.20 0.07 9 6 0.03 0.07 0.09 -0.10 0.03 -0.03 0.07 -0.09 0.08 10 1 0.42 0.49 0.16 -0.19 -0.01 0.00 0.15 -0.08 0.05 11 6 -0.11 0.13 0.04 0.01 -0.01 0.02 -0.05 0.03 0.02 12 1 -0.17 0.17 0.02 0.05 -0.03 0.02 -0.08 0.06 -0.03 13 1 -0.21 0.18 0.12 0.07 -0.04 -0.03 -0.16 0.10 0.12 14 1 -0.11 0.14 -0.13 0.01 -0.01 0.13 -0.04 0.06 -0.14 15 8 0.01 0.01 0.02 0.03 0.14 0.12 0.09 0.08 -0.12 16 8 -0.02 -0.01 0.01 0.12 -0.01 -0.05 -0.18 0.18 -0.01 17 1 0.04 -0.04 -0.08 0.22 -0.08 -0.18 -0.21 0.23 -0.05 18 8 0.14 -0.08 -0.16 -0.10 0.02 -0.04 -0.10 -0.17 0.09 19 8 -0.01 -0.13 0.08 -0.04 -0.14 0.03 -0.10 -0.07 -0.07 20 1 -0.02 0.40 -0.17 -0.08 -0.05 -0.09 -0.09 -0.18 -0.02 13 14 15 A A A Frequencies -- 399.4246 462.7015 470.7965 Red. masses -- 2.4544 2.1435 1.4139 Frc consts -- 0.2307 0.2704 0.1846 IR Inten -- 16.9828 40.1294 83.8271 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.13 0.11 0.03 0.03 -0.11 0.02 0.01 -0.03 2 6 -0.06 0.04 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.01 3 1 -0.08 0.21 -0.02 -0.03 -0.22 0.01 0.01 -0.06 0.01 4 1 -0.14 0.17 0.03 0.03 0.00 -0.10 0.01 -0.05 0.01 5 6 0.10 -0.05 -0.10 -0.01 0.04 0.13 -0.04 -0.01 0.01 6 1 0.06 -0.07 -0.10 0.06 0.06 0.14 -0.02 -0.02 0.01 7 6 0.00 0.05 -0.07 0.05 0.04 0.06 0.02 -0.01 0.02 8 1 -0.11 0.03 -0.09 0.17 0.11 0.07 0.02 -0.01 0.02 9 6 0.03 0.11 0.04 0.13 0.11 0.00 0.10 0.09 0.01 10 1 -0.56 -0.52 -0.05 -0.23 -0.35 -0.11 -0.20 -0.28 -0.07 11 6 -0.06 0.02 0.04 0.03 -0.01 -0.03 0.01 0.00 -0.01 12 1 -0.11 -0.02 0.18 -0.06 -0.05 0.14 -0.06 -0.03 0.13 13 1 -0.11 -0.04 0.00 0.02 -0.09 -0.11 -0.01 -0.06 -0.07 14 1 -0.06 -0.01 -0.05 0.02 -0.09 -0.09 0.00 -0.06 -0.08 15 8 0.17 -0.03 0.03 -0.10 0.02 -0.03 -0.05 0.00 -0.02 16 8 0.00 -0.05 0.05 0.03 0.03 -0.05 -0.06 0.05 0.01 17 1 -0.08 0.06 0.03 -0.44 0.37 0.43 0.56 -0.46 -0.52 18 8 -0.08 0.06 -0.03 0.00 -0.06 -0.06 0.02 -0.02 0.02 19 8 -0.01 -0.09 0.03 -0.05 -0.09 0.01 0.01 -0.01 0.01 20 1 -0.06 0.00 -0.10 -0.04 0.06 -0.04 0.00 0.04 -0.04 16 17 18 A A A Frequencies -- 526.1653 558.9699 661.7851 Red. masses -- 3.0565 3.7311 3.4146 Frc consts -- 0.4986 0.6869 0.8811 IR Inten -- 31.1141 7.8288 10.6891 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.08 -0.06 0.08 0.26 0.03 0.00 -0.02 0.05 2 6 0.02 0.21 -0.06 0.03 0.21 -0.07 0.01 0.01 0.00 3 1 -0.03 0.18 -0.07 0.13 0.44 -0.07 0.04 0.11 0.00 4 1 -0.03 0.41 -0.14 0.01 0.03 0.13 -0.02 -0.01 0.07 5 6 0.12 0.15 0.08 -0.14 0.08 -0.16 0.01 -0.02 -0.04 6 1 0.26 0.23 0.09 -0.31 0.23 -0.19 0.12 0.03 -0.03 7 6 0.02 0.09 0.09 -0.01 -0.11 -0.06 -0.15 -0.02 0.14 8 1 0.16 0.17 0.10 -0.16 -0.25 -0.05 -0.22 -0.11 0.14 9 6 -0.07 -0.04 -0.04 0.14 0.04 0.05 -0.16 0.22 -0.12 10 1 0.14 0.18 -0.02 -0.07 -0.21 0.01 -0.14 0.06 -0.24 11 6 0.02 -0.02 -0.03 0.00 0.01 0.02 0.00 0.02 -0.04 12 1 0.10 -0.02 -0.11 -0.13 0.02 0.14 0.11 -0.13 0.15 13 1 0.10 -0.01 -0.05 -0.12 0.00 0.04 0.33 -0.22 -0.41 14 1 0.02 0.01 0.11 -0.01 -0.03 -0.19 -0.02 -0.09 0.42 15 8 -0.03 -0.10 -0.01 -0.13 -0.03 0.10 0.08 0.00 0.00 16 8 0.03 -0.07 0.05 0.12 -0.15 0.01 -0.01 -0.02 0.02 17 1 0.35 -0.34 -0.20 -0.05 -0.05 0.22 -0.09 0.08 0.03 18 8 -0.06 -0.03 -0.04 0.03 -0.09 0.08 0.13 -0.18 0.05 19 8 -0.08 -0.13 0.00 0.01 0.05 -0.03 0.01 0.04 -0.02 20 1 -0.07 -0.10 0.00 0.01 0.04 -0.02 0.04 0.15 0.00 19 20 21 A A A Frequencies -- 879.8213 896.5378 936.2004 Red. masses -- 2.2498 2.4653 1.8963 Frc consts -- 1.0261 1.1675 0.9792 IR Inten -- 1.1969 16.6209 1.7294 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.23 0.29 0.25 0.54 -0.36 0.16 0.24 0.02 2 6 0.00 -0.09 -0.04 -0.07 0.10 0.01 -0.09 -0.03 -0.04 3 1 0.11 0.42 -0.07 0.10 -0.32 0.08 0.22 0.17 -0.01 4 1 -0.13 -0.19 0.32 0.12 -0.23 -0.07 -0.05 -0.50 0.32 5 6 0.01 -0.03 -0.10 -0.13 0.02 0.04 -0.09 0.01 -0.05 6 1 0.12 0.33 -0.12 0.02 -0.26 0.07 0.03 0.18 -0.05 7 6 -0.08 0.09 0.18 -0.12 0.00 0.08 0.17 0.02 0.05 8 1 -0.21 0.27 0.13 -0.20 0.12 0.05 0.41 0.08 0.08 9 6 0.05 -0.03 0.09 0.04 -0.02 0.07 -0.02 -0.01 -0.06 10 1 0.12 -0.11 0.02 0.03 -0.08 0.05 0.12 -0.03 -0.14 11 6 0.06 -0.06 -0.12 0.06 -0.04 -0.08 -0.07 0.04 0.07 12 1 0.09 -0.02 -0.23 0.01 0.00 -0.13 0.05 -0.04 0.10 13 1 0.04 0.02 -0.03 -0.02 0.02 0.01 0.09 -0.03 -0.06 14 1 0.07 0.02 -0.18 0.06 -0.01 -0.23 -0.07 0.01 0.34 15 8 -0.03 0.03 0.04 0.13 -0.01 -0.10 0.03 0.01 -0.04 16 8 0.01 0.00 -0.01 -0.01 -0.07 0.08 0.00 -0.04 0.04 17 1 0.00 0.01 0.00 -0.03 0.01 -0.03 -0.01 -0.01 0.00 18 8 -0.01 0.04 -0.05 -0.02 0.03 -0.05 -0.01 0.03 -0.01 19 8 0.00 -0.02 0.01 0.03 0.02 0.02 -0.02 -0.03 -0.01 20 1 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.01 22 23 24 A A A Frequencies -- 968.7678 994.5756 1025.8528 Red. masses -- 3.3694 1.6126 4.2814 Frc consts -- 1.8631 0.9399 2.6546 IR Inten -- 44.8785 5.6331 5.1443 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.06 -0.02 -0.06 0.04 0.02 0.11 -0.14 2 6 -0.04 -0.05 0.04 -0.01 -0.04 0.01 0.00 0.05 0.02 3 1 -0.05 -0.20 0.05 -0.01 -0.03 0.01 -0.05 -0.16 0.03 4 1 0.01 -0.09 -0.02 -0.01 -0.05 0.03 0.07 0.10 -0.14 5 6 -0.04 0.04 -0.07 -0.01 0.04 -0.01 0.01 -0.04 -0.02 6 1 -0.17 -0.10 -0.07 0.01 0.06 -0.02 -0.12 -0.24 -0.01 7 6 0.07 0.26 -0.09 -0.01 0.06 -0.01 -0.05 -0.09 0.06 8 1 -0.05 0.11 -0.08 -0.01 0.03 0.00 -0.27 -0.10 0.02 9 6 -0.01 0.06 0.03 -0.07 -0.08 0.00 0.06 -0.03 0.04 10 1 -0.25 0.22 0.24 0.04 0.06 0.03 0.30 -0.27 -0.21 11 6 0.00 -0.11 -0.03 0.11 0.09 0.00 -0.07 0.02 -0.03 12 1 0.14 0.05 -0.53 -0.36 0.05 0.60 0.18 -0.10 -0.03 13 1 -0.07 0.21 0.33 -0.15 -0.22 -0.27 0.23 -0.05 -0.19 14 1 0.06 0.22 -0.14 0.04 -0.31 -0.44 -0.06 0.01 0.41 15 8 0.02 0.01 -0.03 0.01 0.02 -0.03 -0.01 -0.04 0.06 16 8 0.01 -0.03 0.03 0.00 -0.03 0.03 -0.01 0.04 -0.05 17 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.02 0.03 18 8 0.10 -0.10 0.18 0.05 0.02 0.05 0.20 0.25 0.09 19 8 -0.09 -0.06 -0.08 -0.04 -0.03 -0.04 -0.17 -0.15 -0.15 20 1 -0.04 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.09 0.05 25 26 27 A A A Frequencies -- 1035.4242 1050.2482 1112.4038 Red. masses -- 5.5661 1.8315 3.1169 Frc consts -- 3.5159 1.1903 2.2725 IR Inten -- 0.7994 1.3244 8.9659 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.44 0.22 0.07 0.09 0.08 -0.06 -0.14 0.05 2 6 0.08 -0.11 0.04 -0.04 -0.01 -0.04 -0.04 -0.12 0.11 3 1 -0.14 0.00 0.00 0.13 0.19 -0.03 -0.10 -0.33 0.13 4 1 -0.04 0.19 0.00 -0.06 -0.20 0.19 -0.02 -0.12 0.05 5 6 0.05 0.11 0.03 0.01 0.04 0.07 -0.01 0.32 -0.02 6 1 0.21 0.30 0.02 0.19 0.26 0.07 -0.06 0.63 -0.06 7 6 -0.09 -0.17 -0.02 -0.06 -0.12 0.00 -0.06 -0.03 -0.07 8 1 0.06 -0.22 0.01 0.27 -0.16 0.06 -0.28 -0.09 -0.10 9 6 0.05 0.04 -0.04 -0.04 0.07 -0.06 0.07 -0.03 0.03 10 1 -0.06 -0.04 -0.04 -0.36 0.20 0.17 0.18 -0.14 -0.09 11 6 -0.04 -0.04 0.04 0.06 -0.06 0.04 -0.05 0.02 -0.01 12 1 0.08 0.01 -0.20 -0.13 0.11 -0.14 0.10 -0.06 0.00 13 1 -0.02 0.12 0.22 -0.24 0.13 0.34 0.12 -0.02 -0.09 14 1 -0.01 0.14 0.12 0.07 0.08 -0.35 -0.04 0.02 0.22 15 8 -0.07 0.27 -0.24 0.04 -0.07 0.03 0.09 -0.13 0.01 16 8 0.02 -0.21 0.23 -0.01 0.04 -0.04 0.00 0.03 -0.04 17 1 -0.03 -0.03 -0.08 0.00 0.01 0.01 0.02 -0.01 0.01 18 8 0.05 0.09 -0.01 0.06 0.06 0.01 -0.03 -0.02 -0.01 19 8 -0.03 -0.02 -0.03 -0.03 -0.02 -0.03 0.01 0.02 0.01 20 1 0.02 0.04 0.03 0.02 0.05 0.04 -0.01 -0.03 -0.02 28 29 30 A A A Frequencies -- 1154.6458 1177.7886 1183.7027 Red. masses -- 2.2568 2.3608 2.5275 Frc consts -- 1.7727 1.9295 2.0866 IR Inten -- 21.1064 35.8797 6.0536 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.16 0.03 0.13 0.35 -0.23 0.13 0.14 0.15 2 6 -0.06 0.00 -0.03 -0.13 0.02 0.08 -0.05 0.00 -0.11 3 1 0.16 0.07 0.00 0.15 -0.42 0.16 0.24 0.37 -0.10 4 1 -0.02 -0.24 0.13 0.12 -0.38 -0.04 -0.11 -0.21 0.23 5 6 0.10 0.00 0.07 0.23 -0.01 -0.12 0.06 -0.04 0.18 6 1 0.15 0.10 0.07 0.34 0.05 -0.11 0.19 -0.02 0.19 7 6 0.06 -0.08 -0.11 -0.01 0.01 0.02 -0.15 0.10 -0.15 8 1 -0.05 -0.04 -0.14 -0.29 -0.17 0.00 -0.28 0.17 -0.19 9 6 -0.05 0.02 0.19 -0.01 0.00 -0.07 0.10 -0.06 -0.05 10 1 -0.33 0.22 0.45 0.04 -0.02 -0.11 0.34 -0.23 -0.28 11 6 -0.03 0.04 -0.16 0.02 -0.01 0.05 -0.03 0.01 0.06 12 1 0.15 -0.11 0.00 -0.07 0.05 0.01 0.02 -0.01 0.04 13 1 0.27 -0.11 -0.42 -0.11 0.04 0.14 -0.01 0.01 0.06 14 1 -0.04 -0.05 0.14 0.02 0.01 -0.08 -0.03 0.00 0.12 15 8 -0.04 0.02 -0.01 -0.11 0.05 0.06 0.00 0.01 -0.02 16 8 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.01 17 1 0.01 -0.02 -0.01 0.03 -0.04 0.00 -0.01 0.03 -0.06 18 8 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.04 0.06 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 20 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 31 32 33 A A A Frequencies -- 1296.4072 1342.3772 1374.2645 Red. masses -- 1.3655 1.3472 1.2688 Frc consts -- 1.3521 1.4303 1.4119 IR Inten -- 0.3345 0.9556 6.2235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.02 -0.14 0.03 0.11 -0.15 -0.02 -0.04 0.08 2 6 0.00 0.01 0.05 0.00 0.03 0.05 -0.01 0.00 -0.01 3 1 -0.05 -0.09 0.05 -0.03 -0.01 0.04 0.04 -0.05 0.00 4 1 0.07 0.06 -0.13 0.06 0.14 -0.16 0.00 -0.06 0.03 5 6 -0.02 -0.04 -0.07 -0.02 -0.14 0.04 0.04 0.05 -0.01 6 1 0.44 0.17 -0.05 -0.17 0.86 -0.08 -0.21 -0.18 -0.01 7 6 -0.11 -0.01 -0.05 0.05 -0.01 -0.01 0.04 -0.11 0.01 8 1 0.68 0.46 0.00 -0.26 0.14 -0.09 -0.20 0.86 -0.20 9 6 0.04 -0.02 0.02 -0.02 0.01 -0.01 -0.03 0.03 -0.02 10 1 0.01 -0.02 0.04 0.04 -0.02 -0.06 -0.01 -0.01 -0.07 11 6 -0.02 0.02 0.00 0.01 -0.01 0.01 0.03 -0.02 -0.01 12 1 0.06 -0.04 0.02 -0.04 0.03 -0.02 -0.14 0.04 0.06 13 1 0.07 -0.01 -0.06 -0.03 -0.01 0.01 -0.09 0.05 0.11 14 1 -0.02 -0.03 0.02 0.02 0.03 -0.03 0.04 0.08 0.07 15 8 0.00 0.01 0.03 0.01 0.00 -0.03 -0.01 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 -0.01 0.03 -0.04 0.01 -0.03 0.05 18 8 0.01 -0.02 0.04 0.00 0.00 0.01 -0.01 0.00 0.03 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 34 35 36 A A A Frequencies -- 1385.0224 1386.1196 1412.6293 Red. masses -- 1.4557 1.2621 1.1256 Frc consts -- 1.6453 1.4287 1.3234 IR Inten -- 3.4220 5.8937 58.4436 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.04 -0.06 -0.04 0.03 0.04 -0.02 2 6 0.00 -0.01 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 3 1 -0.02 0.02 -0.01 -0.13 0.00 -0.02 0.01 0.05 0.00 4 1 -0.01 0.00 0.02 -0.02 0.05 0.05 -0.01 0.04 -0.02 5 6 -0.01 0.02 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 6 1 0.19 -0.07 0.03 0.81 -0.04 0.10 0.02 -0.02 0.00 7 6 0.05 -0.03 -0.05 0.08 -0.01 -0.01 0.00 0.00 -0.01 8 1 0.06 -0.03 -0.05 -0.47 0.04 -0.12 0.02 0.02 -0.01 9 6 -0.11 0.08 0.10 0.01 -0.01 -0.03 -0.02 0.01 0.02 10 1 0.41 -0.30 -0.39 -0.09 0.08 0.06 0.08 -0.06 -0.07 11 6 0.02 -0.03 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 12 1 0.06 0.15 -0.40 -0.02 -0.02 0.07 -0.01 0.00 0.01 13 1 0.06 -0.24 -0.22 -0.02 0.04 0.05 0.02 0.01 0.01 14 1 0.04 0.04 -0.42 -0.01 0.00 0.05 0.01 0.02 -0.04 15 8 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 1 0.01 -0.03 0.04 0.02 -0.07 0.10 -0.01 0.05 -0.07 18 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.01 0.01 19 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.02 -0.03 -0.04 20 1 -0.08 -0.10 -0.08 0.01 0.01 0.02 0.52 0.59 0.58 37 38 39 A A A Frequencies -- 1417.8458 1418.6081 1464.0356 Red. masses -- 1.3491 1.2919 1.1119 Frc consts -- 1.5979 1.5318 1.4042 IR Inten -- 10.7537 6.2602 62.2807 Atom AN X Y Z X Y Z X Y Z 1 1 0.17 0.18 -0.13 0.32 0.35 -0.24 -0.02 -0.01 -0.07 2 6 -0.01 -0.07 0.02 -0.03 -0.12 0.05 0.01 0.00 0.01 3 1 0.01 0.26 -0.01 0.05 0.48 -0.01 -0.05 0.05 -0.01 4 1 -0.06 0.20 -0.12 -0.11 0.40 -0.25 0.01 -0.01 0.00 5 6 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.01 0.01 -0.01 6 1 -0.08 -0.07 -0.01 0.06 -0.09 0.00 0.09 -0.05 0.01 7 6 0.00 -0.02 0.04 0.01 0.00 -0.01 0.01 -0.01 0.00 8 1 -0.16 0.21 -0.03 0.04 -0.07 0.01 -0.04 0.03 -0.02 9 6 0.05 -0.03 -0.07 -0.03 0.02 0.03 0.00 0.00 0.00 10 1 -0.24 0.16 0.18 0.09 -0.07 -0.08 -0.01 0.01 0.00 11 6 -0.04 0.06 0.10 0.03 -0.03 -0.05 0.00 0.00 0.00 12 1 0.37 0.00 -0.33 -0.19 0.00 0.18 0.00 0.00 0.00 13 1 0.04 -0.24 -0.27 -0.06 0.13 0.15 -0.01 0.00 0.00 14 1 -0.09 -0.31 -0.30 0.05 0.13 0.19 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 -0.04 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.04 17 1 0.00 -0.02 0.03 0.01 -0.04 0.04 -0.18 0.61 -0.75 18 8 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 0.01 0.00 0.00 0.00 20 1 0.02 0.02 0.02 -0.07 -0.08 -0.08 -0.05 -0.06 -0.06 40 41 42 A A A Frequencies -- 1484.8939 1490.4982 1490.7224 Red. masses -- 1.0635 1.0437 1.0757 Frc consts -- 1.3816 1.3661 1.4084 IR Inten -- 5.2471 3.6109 7.6582 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.04 0.13 0.29 0.21 0.58 -0.02 -0.01 -0.07 2 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 0.00 0.00 0.00 3 1 0.10 -0.06 0.02 0.23 -0.42 0.06 -0.03 0.05 -0.01 4 1 -0.03 0.09 -0.04 -0.24 0.42 0.05 0.02 -0.03 0.00 5 6 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.08 0.05 -0.02 0.00 -0.02 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 -0.03 0.03 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 9 6 0.00 -0.01 -0.02 0.01 0.00 0.00 0.04 -0.04 -0.02 10 1 -0.01 0.03 0.01 -0.02 0.00 0.02 -0.12 0.06 0.12 11 6 -0.06 -0.02 0.02 0.01 0.00 0.00 0.00 -0.02 0.04 12 1 0.03 -0.17 0.30 -0.04 0.06 -0.08 -0.49 0.33 -0.18 13 1 0.67 0.20 0.05 -0.12 -0.08 -0.05 0.11 -0.33 -0.37 14 1 0.02 0.36 -0.45 0.00 -0.02 0.10 0.08 0.54 0.14 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.01 -0.01 -0.01 0.05 -0.06 0.00 0.00 0.00 18 8 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 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.02 0.02 0.02 43 44 45 A A A Frequencies -- 1505.9141 2985.2954 3061.1498 Red. masses -- 1.0518 1.0558 1.0458 Frc consts -- 1.4054 5.5437 5.7739 IR Inten -- 3.8267 16.5249 12.5407 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.23 0.20 0.00 0.00 0.00 0.36 -0.31 -0.07 2 6 -0.05 0.01 0.02 0.00 0.00 0.00 0.01 0.03 -0.03 3 1 0.64 0.14 0.10 0.00 0.00 0.00 -0.09 0.08 0.63 4 1 0.29 -0.08 -0.57 0.00 0.00 0.00 -0.35 -0.15 -0.18 5 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.03 6 1 0.07 -0.03 0.02 0.00 0.00 -0.01 0.04 -0.04 -0.39 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 -0.04 -0.03 0.00 0.00 0.00 0.01 -0.02 0.02 0.13 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.41 0.78 0.34 0.00 0.00 0.00 13 1 -0.04 -0.02 -0.01 0.04 -0.19 0.14 0.00 0.00 0.00 14 1 0.00 -0.03 0.03 -0.21 0.01 -0.01 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3062.1310 3074.3184 3077.3807 Red. masses -- 1.0738 1.0749 1.0857 Frc consts -- 5.9325 5.9857 6.0579 IR Inten -- 2.1863 19.0485 20.4076 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.18 -0.04 -0.01 0.01 0.00 0.07 -0.05 -0.01 2 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 3 1 -0.03 0.03 0.23 0.00 0.00 0.01 0.00 -0.01 -0.01 4 1 -0.21 -0.09 -0.10 0.01 0.00 0.00 -0.06 -0.03 -0.03 5 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.04 6 1 -0.09 0.08 0.77 0.01 -0.01 -0.06 -0.04 0.05 0.45 7 6 -0.01 0.01 0.04 0.00 0.00 0.01 0.01 -0.01 -0.07 8 1 0.08 -0.07 -0.43 0.02 -0.02 -0.12 -0.14 0.15 0.84 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 0.00 0.00 0.01 -0.02 0.02 -0.04 11 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.01 0.00 12 1 0.00 0.01 0.00 0.11 0.24 0.11 0.02 0.04 0.02 13 1 0.00 0.00 0.00 -0.15 0.50 -0.44 -0.02 0.07 -0.06 14 1 -0.02 0.00 0.00 0.64 -0.12 0.01 0.09 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3121.9861 3137.3142 3154.1146 Red. masses -- 1.1026 1.1016 1.1028 Frc consts -- 6.3317 6.3882 6.4641 IR Inten -- 10.9334 19.1206 13.1966 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 -0.51 0.44 0.09 0.34 -0.30 -0.07 2 6 0.00 0.00 0.00 0.04 -0.05 -0.07 -0.08 0.00 -0.04 3 1 0.00 0.00 -0.01 -0.09 0.07 0.68 -0.05 0.03 0.21 4 1 0.00 0.00 0.00 0.16 0.06 0.06 0.71 0.32 0.35 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.02 -0.01 0.01 0.11 0.00 0.00 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 0.00 0.01 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 0.04 -0.06 0.00 0.00 0.00 -0.01 0.01 -0.01 11 6 -0.07 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.13 -0.51 0.44 0.00 -0.01 0.01 0.00 0.00 0.00 14 1 0.71 -0.11 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3204.6592 3747.2181 3808.1985 Red. masses -- 1.0891 1.0673 1.0683 Frc consts -- 6.5902 8.8302 9.1284 IR Inten -- 11.0124 84.9401 25.5647 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 -0.47 0.78 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.73 0.62 0.27 0.01 0.01 0.00 18 8 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 0.05 -0.01 -0.03 20 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.85 0.21 0.47 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 991.515651340.998681942.08688 X 0.99967 -0.00618 -0.02481 Y 0.00610 0.99998 -0.00326 Z 0.02483 0.00311 0.99969 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08735 0.06459 0.04460 Rotational constants (GHZ): 1.82018 1.34582 0.92928 Zero-point vibrational energy 429257.0 (Joules/Mol) 102.59489 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.59 100.92 162.49 170.54 248.49 (Kelvin) 273.72 294.37 319.27 355.37 420.16 463.21 507.83 574.68 665.72 677.37 757.03 804.23 952.16 1265.86 1289.92 1346.98 1393.84 1430.97 1475.97 1489.74 1511.07 1600.50 1661.28 1694.57 1703.08 1865.24 1931.38 1977.26 1992.74 1994.31 2032.46 2039.96 2041.06 2106.42 2136.43 2144.49 2144.81 2166.67 4295.17 4404.31 4405.72 4423.25 4427.66 4491.84 4513.89 4538.06 4610.78 5391.40 5479.14 Zero-point correction= 0.163495 (Hartree/Particle) Thermal correction to Energy= 0.175110 Thermal correction to Enthalpy= 0.176054 Thermal correction to Gibbs Free Energy= 0.125809 Sum of electronic and zero-point Energies= -497.673552 Sum of electronic and thermal Energies= -497.661937 Sum of electronic and thermal Enthalpies= -497.660993 Sum of electronic and thermal Free Energies= -497.711238 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.883 40.685 105.748 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.336 Vibrational 108.105 34.724 34.421 Vibration 1 0.597 1.972 4.384 Vibration 2 0.598 1.968 4.149 Vibration 3 0.607 1.939 3.218 Vibration 4 0.609 1.934 3.124 Vibration 5 0.626 1.876 2.406 Vibration 6 0.634 1.853 2.225 Vibration 7 0.640 1.833 2.091 Vibration 8 0.648 1.808 1.944 Vibration 9 0.661 1.768 1.752 Vibration 10 0.687 1.689 1.462 Vibration 11 0.707 1.631 1.300 Vibration 12 0.729 1.569 1.153 Vibration 13 0.765 1.471 0.965 Vibration 14 0.820 1.333 0.758 Vibration 15 0.828 1.315 0.735 Vibration 16 0.881 1.192 0.596 Vibration 17 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.135485D-57 -57.868108 -133.246242 Total V=0 0.215962D+18 17.334378 39.913880 Vib (Bot) 0.190873D-71 -71.719255 -165.139688 Vib (Bot) 1 0.331563D+01 0.520566 1.198647 Vib (Bot) 2 0.294012D+01 0.468366 1.078452 Vib (Bot) 3 0.181237D+01 0.258247 0.594636 Vib (Bot) 4 0.172465D+01 0.236701 0.545024 Vib (Bot) 5 0.116582D+01 0.066633 0.153427 Vib (Bot) 6 0.105194D+01 0.021989 0.050632 Vib (Bot) 7 0.972860D+00 -0.011950 -0.027515 Vib (Bot) 8 0.890685D+00 -0.050276 -0.115764 Vib (Bot) 9 0.791302D+00 -0.101658 -0.234075 Vib (Bot) 10 0.654133D+00 -0.184334 -0.424444 Vib (Bot) 11 0.583213D+00 -0.234173 -0.539203 Vib (Bot) 12 0.521713D+00 -0.282569 -0.650638 Vib (Bot) 13 0.446421D+00 -0.350256 -0.806493 Vib (Bot) 14 0.366775D+00 -0.435600 -1.003006 Vib (Bot) 15 0.358034D+00 -0.446076 -1.027128 Vib (Bot) 16 0.305036D+00 -0.515649 -1.187325 Vib (Bot) 17 0.278330D+00 -0.555439 -1.278946 Vib (V=0) 0.304250D+04 3.483230 8.020433 Vib (V=0) 1 0.385312D+01 0.585812 1.348882 Vib (V=0) 2 0.348234D+01 0.541871 1.247704 Vib (V=0) 3 0.238008D+01 0.376591 0.867133 Vib (V=0) 4 0.229567D+01 0.360909 0.831023 Vib (V=0) 5 0.176852D+01 0.247610 0.570143 Vib (V=0) 6 0.166472D+01 0.221341 0.509656 Vib (V=0) 7 0.159383D+01 0.202441 0.466138 Vib (V=0) 8 0.152143D+01 0.182252 0.419651 Vib (V=0) 9 0.143603D+01 0.157165 0.361885 Vib (V=0) 10 0.132334D+01 0.121672 0.280160 Vib (V=0) 11 0.126820D+01 0.103189 0.237602 Vib (V=0) 12 0.122262D+01 0.087293 0.200999 Vib (V=0) 13 0.117029D+01 0.068294 0.157253 Vib (V=0) 14 0.112010D+01 0.049257 0.113418 Vib (V=0) 15 0.111497D+01 0.047263 0.108828 Vib (V=0) 16 0.108570D+01 0.035711 0.082227 Vib (V=0) 17 0.107225D+01 0.030295 0.069757 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.575234D+06 5.759845 13.262533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000420 -0.000000069 -0.000000208 2 6 -0.000002189 -0.000003618 -0.000002419 3 1 -0.000001153 0.000001061 -0.000000002 4 1 -0.000000985 -0.000000753 -0.000001086 5 6 -0.000009765 0.000010437 0.000003373 6 1 0.000001888 0.000000180 -0.000002332 7 6 0.000010819 -0.000036804 0.000012249 8 1 0.000000160 0.000003584 -0.000001236 9 6 -0.000007481 0.000009889 -0.000001609 10 1 0.000001016 -0.000001719 0.000000615 11 6 0.000002087 0.000000366 0.000004081 12 1 -0.000000217 -0.000000417 -0.000001768 13 1 -0.000000236 0.000000759 -0.000001155 14 1 0.000000901 -0.000000214 0.000001053 15 8 0.000006343 0.000003641 -0.000010278 16 8 -0.000006062 -0.000009543 0.000003747 17 1 0.000003449 0.000001125 0.000004449 18 8 0.000006516 0.000025949 -0.000006164 19 8 -0.000007425 -0.000001911 -0.000000242 20 1 0.000001914 -0.000001943 -0.000001066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036804 RMS 0.000007342 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024517 RMS 0.000003740 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 --- 0.00081 0.00181 0.00226 0.00450 0.00593 Eigenvalues --- 0.00737 0.01056 0.01261 0.02978 0.04073 Eigenvalues --- 0.04464 0.04480 0.04776 0.05473 0.05582 Eigenvalues --- 0.05694 0.06370 0.06673 0.07266 0.10780 Eigenvalues --- 0.11927 0.12411 0.12926 0.13360 0.14051 Eigenvalues --- 0.14736 0.15881 0.16989 0.18438 0.18828 Eigenvalues --- 0.19279 0.20308 0.21927 0.25450 0.28227 Eigenvalues --- 0.29039 0.30543 0.31063 0.31516 0.32642 Eigenvalues --- 0.33370 0.33894 0.33992 0.34168 0.34541 Eigenvalues --- 0.34743 0.35038 0.35364 0.36319 0.37453 Eigenvalues --- 0.41511 0.48271 0.50506 0.52005 Angle between quadratic step and forces= 71.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008603 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05823 0.00000 0.00000 0.00000 0.00000 2.05823 R2 2.06031 0.00000 0.00000 0.00000 0.00000 2.06030 R3 2.05523 0.00000 0.00000 0.00000 0.00000 2.05523 R4 2.86721 0.00000 0.00000 -0.00001 -0.00001 2.86719 R5 2.06504 0.00000 0.00000 -0.00001 -0.00001 2.06503 R6 2.91696 -0.00001 0.00000 -0.00002 -0.00002 2.91694 R7 2.67637 0.00001 0.00000 0.00003 0.00003 2.67641 R8 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R9 2.81108 0.00001 0.00000 0.00005 0.00005 2.81114 R10 2.71594 -0.00002 0.00000 -0.00012 -0.00012 2.71581 R11 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 R12 2.80584 0.00000 0.00000 0.00000 0.00000 2.80584 R13 2.07601 0.00000 0.00000 -0.00001 -0.00001 2.07601 R14 2.06164 0.00000 0.00000 0.00000 0.00000 2.06164 R15 2.06026 0.00000 0.00000 0.00000 0.00000 2.06026 R16 2.68551 0.00001 0.00000 0.00003 0.00003 2.68554 R17 1.82847 0.00000 0.00000 -0.00001 -0.00001 1.82846 R18 2.68335 0.00001 0.00000 0.00003 0.00003 2.68337 R19 1.82133 0.00000 0.00000 -0.00001 -0.00001 1.82133 A1 1.89254 0.00000 0.00000 0.00000 0.00000 1.89253 A2 1.90135 0.00000 0.00000 -0.00001 -0.00001 1.90134 A3 1.92933 0.00000 0.00000 -0.00001 -0.00001 1.92932 A4 1.89487 0.00000 0.00000 0.00000 0.00000 1.89488 A5 1.93025 0.00000 0.00000 0.00003 0.00003 1.93028 A6 1.91483 0.00000 0.00000 -0.00001 -0.00001 1.91482 A7 1.93208 0.00000 0.00000 0.00000 0.00000 1.93207 A8 1.93626 0.00000 0.00000 -0.00001 -0.00001 1.93626 A9 1.85405 0.00000 0.00000 0.00002 0.00002 1.85407 A10 1.91356 0.00000 0.00000 0.00003 0.00003 1.91359 A11 1.89097 0.00000 0.00000 -0.00002 -0.00002 1.89096 A12 1.93585 0.00000 0.00000 -0.00003 -0.00003 1.93582 A13 1.88440 0.00000 0.00000 -0.00003 -0.00003 1.88437 A14 1.97614 -0.00001 0.00000 -0.00006 -0.00006 1.97608 A15 1.83299 0.00000 0.00000 0.00004 0.00004 1.83303 A16 1.93834 0.00000 0.00000 -0.00003 -0.00003 1.93832 A17 1.88045 0.00000 0.00000 0.00006 0.00006 1.88051 A18 1.94586 0.00000 0.00000 0.00002 0.00002 1.94588 A19 2.06815 0.00000 0.00000 0.00000 0.00000 2.06815 A20 2.11695 0.00000 0.00000 -0.00003 -0.00003 2.11692 A21 2.08555 0.00000 0.00000 0.00003 0.00003 2.08557 A22 1.94497 0.00000 0.00000 -0.00001 -0.00001 1.94496 A23 1.94708 0.00000 0.00000 -0.00001 -0.00001 1.94707 A24 1.94855 0.00000 0.00000 0.00001 0.00001 1.94856 A25 1.86347 0.00000 0.00000 0.00002 0.00002 1.86349 A26 1.85787 0.00000 0.00000 0.00000 0.00000 1.85787 A27 1.89756 0.00000 0.00000 -0.00001 -0.00001 1.89755 A28 1.91489 -0.00001 0.00000 -0.00003 -0.00003 1.91486 A29 1.77627 0.00001 0.00000 0.00002 0.00002 1.77629 A30 1.89404 0.00000 0.00000 0.00000 0.00000 1.89404 A31 1.78288 0.00000 0.00000 0.00000 0.00000 1.78288 D1 -1.07942 0.00000 0.00000 0.00019 0.00019 -1.07924 D2 1.04913 0.00000 0.00000 0.00022 0.00022 1.04934 D3 -3.12868 0.00000 0.00000 0.00020 0.00020 -3.12848 D4 3.10756 0.00000 0.00000 0.00018 0.00018 3.10774 D5 -1.04708 0.00000 0.00000 0.00021 0.00021 -1.04687 D6 1.05831 0.00000 0.00000 0.00019 0.00019 1.05850 D7 1.01780 0.00000 0.00000 0.00016 0.00016 1.01795 D8 -3.13684 0.00000 0.00000 0.00019 0.00019 -3.13665 D9 -1.03146 0.00000 0.00000 0.00017 0.00017 -1.03129 D10 1.08309 0.00000 0.00000 -0.00005 -0.00005 1.08304 D11 -1.07034 0.00000 0.00000 0.00005 0.00005 -1.07029 D12 3.08592 0.00000 0.00000 0.00003 0.00003 3.08595 D13 -3.06078 0.00000 0.00000 -0.00003 -0.00003 -3.06081 D14 1.06898 0.00000 0.00000 0.00006 0.00006 1.06905 D15 -1.05794 0.00000 0.00000 0.00004 0.00004 -1.05790 D16 -0.97315 0.00000 0.00000 -0.00005 -0.00005 -0.97320 D17 -3.12657 0.00000 0.00000 0.00004 0.00004 -3.12653 D18 1.02969 0.00000 0.00000 0.00002 0.00002 1.02971 D19 2.68631 0.00000 0.00000 0.00002 0.00002 2.68633 D20 0.60987 0.00000 0.00000 0.00002 0.00002 0.60989 D21 -1.49122 0.00000 0.00000 0.00001 0.00001 -1.49121 D22 1.88825 0.00000 0.00000 -0.00006 -0.00006 1.88820 D23 -1.08297 0.00000 0.00000 -0.00002 -0.00002 -1.08299 D24 -0.23519 0.00000 0.00000 0.00005 0.00005 -0.23514 D25 3.07677 0.00000 0.00000 0.00008 0.00008 3.07685 D26 -2.33250 0.00000 0.00000 -0.00003 -0.00003 -2.33253 D27 0.97946 0.00000 0.00000 0.00001 0.00001 0.97947 D28 -2.87710 0.00000 0.00000 -0.00001 -0.00001 -2.87711 D29 -0.87151 0.00000 0.00000 0.00000 0.00000 -0.87151 D30 1.25956 0.00000 0.00000 0.00002 0.00002 1.25958 D31 1.55764 0.00000 0.00000 0.00008 0.00008 1.55772 D32 -0.52344 0.00000 0.00000 0.00007 0.00007 -0.52337 D33 -2.65057 0.00000 0.00000 0.00008 0.00008 -2.65049 D34 -1.41192 0.00000 0.00000 0.00012 0.00012 -1.41180 D35 2.79019 0.00000 0.00000 0.00011 0.00011 2.79030 D36 0.66305 0.00000 0.00000 0.00012 0.00012 0.66317 D37 1.29902 0.00000 0.00000 -0.00002 -0.00002 1.29901 D38 -1.60887 0.00000 0.00000 -0.00006 -0.00006 -1.60893 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-3.746438D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0928 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5436 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4163 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4876 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4372 -DE/DX = 0.0 ! ! R11 R(9,10) 1.081 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4848 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0986 -DE/DX = 0.0 ! ! R14 R(11,13) 1.091 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0902 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4211 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9676 -DE/DX = 0.0 ! ! R18 R(18,19) 1.42 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9638 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4344 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9392 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.5427 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5683 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.595 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.712 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.6999 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.9396 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.2292 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.6387 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.3449 -DE/DX = 0.0 ! ! A12 A(7,5,15) 110.9158 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.9682 -DE/DX = 0.0 ! ! A14 A(5,7,9) 113.2242 -DE/DX = 0.0 ! ! A15 A(5,7,18) 105.0227 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.059 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.7417 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.4897 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.4963 -DE/DX = 0.0 ! ! A20 A(7,9,11) 121.2924 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.4931 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.4383 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.5592 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.6439 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.7689 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.4483 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7219 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.7148 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.7725 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.5204 -DE/DX = 0.0 ! ! A31 A(18,19,20) 102.1515 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.8463 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 60.1104 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.2599 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.0502 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -59.993 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.6367 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.3154 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.7278 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.0982 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 62.0563 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.326 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 176.8102 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -175.3695 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.2483 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -60.6155 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -55.7573 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) -179.1395 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 58.9967 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 153.9144 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 34.9429 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -85.4407 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 108.189 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -62.0498 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -13.4752 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 176.286 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) -133.6423 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) 56.1188 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -164.8454 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -49.9338 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 72.1677 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 89.2461 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -29.9907 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -151.8666 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -80.8972 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 159.866 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 37.9901 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 74.4285 -DE/DX = 0.0 ! ! 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