Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204118/Gau-53924.inp" -scrdir="/scratch/8204118/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 53929. 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-p174.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 -0.20156 -2.77805 0.12406 6 -1.01866 -2.18724 -0.30216 1 -0.93582 -2.218 -1.39465 1 -1.97201 -2.64012 -0.01537 6 -0.9603 -0.74758 0.2062 1 -1.12564 -0.71206 1.2895 6 0.39487 -0.08087 -0.14211 1 0.54316 -0.13335 -1.22908 6 1.54824 -0.66421 0.59476 1 1.44447 -0.74783 1.67608 6 2.89504 -0.85533 -0.01499 1 2.82942 -1.08833 -1.08538 1 3.45394 -1.65874 0.4807 1 3.50436 0.06132 0.07202 8 -2.04874 -0.06589 -0.43013 8 -2.49238 1.02498 0.41908 1 -1.77304 1.67508 0.27951 8 0.20951 1.3341 0.19448 8 1.34895 2.07258 -0.32825 1 0.9388 2.52529 -1.08906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0947 estimate D2E/DX2 ! ! R2 R(2,3) 1.0961 estimate D2E/DX2 ! ! R3 R(2,4) 1.0937 estimate D2E/DX2 ! ! R4 R(2,5) 1.5279 estimate D2E/DX2 ! ! R5 R(5,6) 1.0964 estimate D2E/DX2 ! ! R6 R(5,7) 1.5499 estimate D2E/DX2 ! ! R7 R(5,15) 1.4333 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.4878 estimate D2E/DX2 ! ! R10 R(7,18) 1.4662 estimate D2E/DX2 ! ! R11 R(9,10) 1.0895 estimate D2E/DX2 ! ! R12 R(9,11) 1.4907 estimate D2E/DX2 ! ! R13 R(11,12) 1.0974 estimate D2E/DX2 ! ! R14 R(11,13) 1.0971 estimate D2E/DX2 ! ! R15 R(11,14) 1.1041 estimate D2E/DX2 ! ! R16 R(15,16) 1.4519 estimate D2E/DX2 ! ! R17 R(16,17) 0.9796 estimate D2E/DX2 ! ! R18 R(18,19) 1.455 estimate D2E/DX2 ! ! R19 R(19,20) 0.9757 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.4528 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9689 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.5167 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.3978 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8051 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.6463 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.7015 estimate D2E/DX2 ! ! A8 A(2,5,7) 111.3425 estimate D2E/DX2 ! ! A9 A(2,5,15) 105.7493 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.874 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.982 estimate D2E/DX2 ! ! A12 A(7,5,15) 111.0766 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.6574 estimate D2E/DX2 ! ! A14 A(5,7,9) 113.4434 estimate D2E/DX2 ! ! A15 A(5,7,18) 104.6549 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.5162 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.8812 estimate D2E/DX2 ! ! A18 A(9,7,18) 111.2652 estimate D2E/DX2 ! ! A19 A(7,9,10) 116.6035 estimate D2E/DX2 ! ! A20 A(7,9,11) 123.2343 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.8279 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.8489 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.6749 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.0953 estimate D2E/DX2 ! ! A25 A(12,11,13) 108.4017 estimate D2E/DX2 ! ! A26 A(12,11,14) 106.6265 estimate D2E/DX2 ! ! A27 A(13,11,14) 106.9318 estimate D2E/DX2 ! ! A28 A(5,15,16) 109.2518 estimate D2E/DX2 ! ! A29 A(15,16,17) 101.0061 estimate D2E/DX2 ! ! A30 A(7,18,19) 107.959 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.7459 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.4011 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 58.1353 estimate D2E/DX2 ! ! D3 D(1,2,5,15) 178.8889 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 175.3522 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -62.1113 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 58.6423 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 55.739 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 178.2754 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -60.971 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 56.6156 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -68.02 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 170.5129 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 179.6271 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 54.9915 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -66.4756 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -60.9586 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 174.4058 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 52.9387 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 151.882 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 33.3477 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -87.1915 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -50.8878 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 142.4818 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -173.9649 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 19.4047 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 66.8012 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -99.8292 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -169.8006 estimate D2E/DX2 ! ! D29 D(8,7,18,19) -54.6554 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 67.3087 estimate D2E/DX2 ! ! D31 D(7,9,11,12) -33.1287 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -154.8201 estimate D2E/DX2 ! ! D33 D(7,9,11,14) 85.8903 estimate D2E/DX2 ! ! D34 D(10,9,11,12) 160.5217 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 38.8303 estimate D2E/DX2 ! ! D36 D(10,9,11,14) -80.4593 estimate D2E/DX2 ! ! D37 D(5,15,16,17) 74.8814 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 106.4344 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 -0.201555 -2.778048 0.124060 2 6 0 -1.018655 -2.187243 -0.302156 3 1 0 -0.935822 -2.218004 -1.394654 4 1 0 -1.972010 -2.640123 -0.015367 5 6 0 -0.960295 -0.747579 0.206198 6 1 0 -1.125638 -0.712058 1.289499 7 6 0 0.394869 -0.080865 -0.142114 8 1 0 0.543163 -0.133350 -1.229077 9 6 0 1.548241 -0.664210 0.594763 10 1 0 1.444468 -0.747827 1.676084 11 6 0 2.895039 -0.855325 -0.014990 12 1 0 2.829419 -1.088333 -1.085376 13 1 0 3.453936 -1.658736 0.480702 14 1 0 3.504361 0.061321 0.072016 15 8 0 -2.048738 -0.065889 -0.430125 16 8 0 -2.492375 1.024976 0.419081 17 1 0 -1.773039 1.675077 0.279506 18 8 0 0.209509 1.334099 0.194480 19 8 0 1.348945 2.072579 -0.328252 20 1 0 0.938804 2.525294 -1.089065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094698 0.000000 3 H 1.777439 1.096065 0.000000 4 H 1.781284 1.093725 1.776036 0.000000 5 C 2.169156 1.527895 2.173816 2.157401 0.000000 6 H 2.545681 2.172782 3.083599 2.477187 1.096422 7 C 2.775134 2.541750 2.811931 3.488264 1.549935 8 H 3.062681 2.741703 2.561366 3.752745 2.167413 9 C 2.784180 3.116576 3.541557 4.082727 2.539820 10 H 3.039731 3.471646 4.154110 4.256068 2.818413 11 C 3.647615 4.144089 4.293700 5.183982 3.863177 12 H 3.674871 4.077832 3.943203 5.158167 4.018235 13 H 3.839618 4.571242 4.806216 5.536253 4.515639 14 H 4.668890 5.064950 5.202083 6.107051 4.539326 15 O 3.327914 2.361692 2.607776 2.608561 1.433289 16 O 4.449481 3.606991 4.028574 3.727261 2.352560 17 H 4.724833 3.978058 4.319702 4.329837 2.556402 18 O 4.133242 3.762298 4.056423 4.538447 2.387878 19 O 5.112457 4.873633 4.976593 5.773751 3.683954 20 H 5.558554 5.163223 5.109450 6.025545 3.999498 6 7 8 9 10 6 H 0.000000 7 C 2.181711 0.000000 8 H 3.076203 1.098287 0.000000 9 C 2.763074 1.487799 2.149043 0.000000 10 H 2.599264 2.202803 3.103207 1.089503 0.000000 11 C 4.229428 2.620458 2.743461 1.490701 2.230570 12 H 4.628616 2.798530 2.481856 2.155032 3.108005 13 H 4.745824 3.497923 3.704423 2.152618 2.509314 14 H 4.849461 3.120098 3.240283 2.150829 2.733297 15 O 2.055907 2.460567 2.713084 3.787696 4.135655 16 O 2.375476 3.142292 3.643163 4.383012 4.496846 17 H 2.671634 2.821510 3.303184 4.074623 4.263009 18 O 2.677395 1.466212 2.071532 2.438374 2.838079 19 O 4.061389 2.362674 2.515332 2.895115 3.461384 20 H 4.516629 2.825712 2.691565 3.657817 4.314518 11 12 13 14 15 11 C 0.000000 12 H 1.097417 0.000000 13 H 1.097062 1.779882 0.000000 14 H 1.104121 1.765448 1.768661 0.000000 15 O 5.023592 5.027043 5.800533 5.577207 0.000000 16 O 5.722602 5.920385 6.524164 6.083579 1.451878 17 H 5.317952 5.539130 6.202907 5.522519 1.900144 18 O 3.471243 3.790796 4.423267 3.534262 2.729428 19 O 3.325832 3.571611 4.359829 2.975095 4.015927 20 H 4.050812 4.078325 5.127979 3.741838 4.009219 16 17 18 19 20 16 O 0.000000 17 H 0.979570 0.000000 18 O 2.728769 2.013453 0.000000 19 O 4.051138 3.205333 1.454962 0.000000 20 H 4.037134 3.154354 1.896920 0.975706 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 0.201556 2.778048 0.124060 2 6 0 1.018656 2.187243 -0.302156 3 1 0 0.935823 2.218004 -1.394654 4 1 0 1.972011 2.640123 -0.015367 5 6 0 0.960295 0.747579 0.206198 6 1 0 1.125638 0.712058 1.289499 7 6 0 -0.394869 0.080865 -0.142114 8 1 0 -0.543163 0.133350 -1.229077 9 6 0 -1.548241 0.664210 0.594763 10 1 0 -1.444468 0.747827 1.676084 11 6 0 -2.895039 0.855326 -0.014990 12 1 0 -2.829419 1.088334 -1.085376 13 1 0 -3.453936 1.658737 0.480702 14 1 0 -3.504361 -0.061320 0.072016 15 8 0 2.048738 0.065889 -0.430125 16 8 0 2.492375 -1.024976 0.419081 17 1 0 1.773039 -1.675077 0.279506 18 8 0 -0.209509 -1.334099 0.194480 19 8 0 -1.348945 -2.072579 -0.328252 20 1 0 -0.938804 -2.525294 -1.089065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148591 1.2013940 0.8128717 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 498.3268503027 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 = 498.3157309223 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.38D-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) = -497.833581680 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7551 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7551, 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 -- -19.33066 -19.32543 -19.31054 -19.29920 -10.35798 Alpha occ. eigenvalues -- -10.35594 -10.31219 -10.29259 -10.29110 -1.23555 Alpha occ. eigenvalues -- -1.21443 -1.03336 -1.00872 -0.89889 -0.85307 Alpha occ. eigenvalues -- -0.78957 -0.71807 -0.68342 -0.62988 -0.62665 Alpha occ. eigenvalues -- -0.59070 -0.57179 -0.54641 -0.53595 -0.52190 Alpha occ. eigenvalues -- -0.50773 -0.50026 -0.48900 -0.47770 -0.46222 Alpha occ. eigenvalues -- -0.45214 -0.44078 -0.41127 -0.38261 -0.37824 Alpha occ. eigenvalues -- -0.35748 -0.29423 Alpha virt. eigenvalues -- 0.02651 0.03172 0.03834 0.03949 0.05252 Alpha virt. eigenvalues -- 0.05380 0.05649 0.05845 0.06646 0.07401 Alpha virt. eigenvalues -- 0.08045 0.08261 0.09829 0.10263 0.10806 Alpha virt. eigenvalues -- 0.11261 0.11534 0.12025 0.12187 0.12568 Alpha virt. eigenvalues -- 0.13054 0.13446 0.14120 0.14208 0.14626 Alpha virt. eigenvalues -- 0.15950 0.16106 0.16214 0.16855 0.17625 Alpha virt. eigenvalues -- 0.17933 0.18541 0.19345 0.19648 0.20330 Alpha virt. eigenvalues -- 0.20598 0.21071 0.21677 0.22442 0.22868 Alpha virt. eigenvalues -- 0.23198 0.23429 0.24651 0.24768 0.25310 Alpha virt. eigenvalues -- 0.25680 0.26389 0.26907 0.27739 0.27886 Alpha virt. eigenvalues -- 0.27947 0.28446 0.29324 0.29821 0.30429 Alpha virt. eigenvalues -- 0.30644 0.32066 0.32278 0.32416 0.32974 Alpha virt. eigenvalues -- 0.33481 0.33540 0.33943 0.34651 0.35208 Alpha virt. eigenvalues -- 0.36066 0.36289 0.36747 0.37071 0.37826 Alpha virt. eigenvalues -- 0.38233 0.38716 0.39231 0.39479 0.40099 Alpha virt. eigenvalues -- 0.40650 0.40994 0.41307 0.41399 0.42274 Alpha virt. eigenvalues -- 0.42799 0.43078 0.43844 0.44102 0.44488 Alpha virt. eigenvalues -- 0.44884 0.45382 0.45715 0.46636 0.46826 Alpha virt. eigenvalues -- 0.47257 0.47864 0.48089 0.48632 0.48991 Alpha virt. eigenvalues -- 0.49186 0.50703 0.51539 0.52008 0.52233 Alpha virt. eigenvalues -- 0.52599 0.53418 0.54052 0.54465 0.54840 Alpha virt. eigenvalues -- 0.55458 0.56210 0.56676 0.57127 0.57425 Alpha virt. eigenvalues -- 0.57707 0.58176 0.59156 0.59430 0.60084 Alpha virt. eigenvalues -- 0.61869 0.62481 0.63232 0.63598 0.64590 Alpha virt. eigenvalues -- 0.65154 0.66132 0.66762 0.67489 0.68777 Alpha virt. eigenvalues -- 0.69450 0.70128 0.71112 0.72158 0.73101 Alpha virt. eigenvalues -- 0.73814 0.74148 0.75192 0.75686 0.76323 Alpha virt. eigenvalues -- 0.76890 0.77417 0.78471 0.78857 0.79180 Alpha virt. eigenvalues -- 0.79605 0.80426 0.80800 0.81564 0.82238 Alpha virt. eigenvalues -- 0.83010 0.83713 0.84411 0.84750 0.85602 Alpha virt. eigenvalues -- 0.85990 0.86702 0.87116 0.87575 0.89053 Alpha virt. eigenvalues -- 0.89201 0.89807 0.90645 0.91176 0.91781 Alpha virt. eigenvalues -- 0.92644 0.93253 0.93483 0.94069 0.94485 Alpha virt. eigenvalues -- 0.94891 0.95920 0.96212 0.96840 0.97581 Alpha virt. eigenvalues -- 0.98604 0.98851 0.99841 1.00247 1.00355 Alpha virt. eigenvalues -- 1.01583 1.02319 1.02861 1.03212 1.03610 Alpha virt. eigenvalues -- 1.04629 1.04989 1.05237 1.05963 1.06873 Alpha virt. eigenvalues -- 1.07470 1.07994 1.09404 1.10399 1.10814 Alpha virt. eigenvalues -- 1.11081 1.11436 1.12367 1.12853 1.14286 Alpha virt. eigenvalues -- 1.14529 1.14781 1.14814 1.16336 1.16719 Alpha virt. eigenvalues -- 1.17626 1.17841 1.18819 1.19899 1.20638 Alpha virt. eigenvalues -- 1.21116 1.21836 1.22292 1.23769 1.24642 Alpha virt. eigenvalues -- 1.25482 1.26039 1.26887 1.27825 1.28531 Alpha virt. eigenvalues -- 1.28768 1.29500 1.30291 1.31244 1.32109 Alpha virt. eigenvalues -- 1.32271 1.33984 1.34099 1.35321 1.35744 Alpha virt. eigenvalues -- 1.36282 1.37610 1.39047 1.39291 1.39373 Alpha virt. eigenvalues -- 1.39858 1.41320 1.41850 1.42846 1.44164 Alpha virt. eigenvalues -- 1.45446 1.46877 1.46966 1.47787 1.49126 Alpha virt. eigenvalues -- 1.49730 1.50066 1.50916 1.51131 1.52262 Alpha virt. eigenvalues -- 1.53154 1.53227 1.55445 1.55539 1.56235 Alpha virt. eigenvalues -- 1.56587 1.57942 1.58232 1.59093 1.59748 Alpha virt. eigenvalues -- 1.60317 1.61129 1.61558 1.62054 1.62825 Alpha virt. eigenvalues -- 1.63356 1.64093 1.64679 1.64878 1.66009 Alpha virt. eigenvalues -- 1.67215 1.68103 1.68927 1.69842 1.70566 Alpha virt. eigenvalues -- 1.70853 1.71807 1.72404 1.72691 1.74267 Alpha virt. eigenvalues -- 1.75798 1.76014 1.77237 1.77975 1.78023 Alpha virt. eigenvalues -- 1.78994 1.79896 1.81300 1.82518 1.83066 Alpha virt. eigenvalues -- 1.83693 1.84299 1.86162 1.87489 1.87601 Alpha virt. eigenvalues -- 1.89303 1.89655 1.90060 1.91298 1.92117 Alpha virt. eigenvalues -- 1.92481 1.94940 1.96133 1.97554 1.98560 Alpha virt. eigenvalues -- 1.99651 1.99850 2.01442 2.02574 2.03651 Alpha virt. eigenvalues -- 2.04529 2.05489 2.06240 2.06811 2.08688 Alpha virt. eigenvalues -- 2.09228 2.10915 2.11559 2.12361 2.13193 Alpha virt. eigenvalues -- 2.14213 2.14371 2.15699 2.16806 2.18976 Alpha virt. eigenvalues -- 2.19897 2.21324 2.21540 2.23336 2.24036 Alpha virt. eigenvalues -- 2.24981 2.26037 2.27096 2.29135 2.29516 Alpha virt. eigenvalues -- 2.30548 2.31990 2.33612 2.34493 2.35250 Alpha virt. eigenvalues -- 2.36297 2.39761 2.40894 2.42255 2.43252 Alpha virt. eigenvalues -- 2.45954 2.48723 2.48859 2.49213 2.50104 Alpha virt. eigenvalues -- 2.50591 2.51792 2.54477 2.55433 2.57331 Alpha virt. eigenvalues -- 2.59246 2.60112 2.62321 2.64237 2.65573 Alpha virt. eigenvalues -- 2.66046 2.66957 2.70658 2.71195 2.71927 Alpha virt. eigenvalues -- 2.73514 2.74978 2.77128 2.78584 2.80593 Alpha virt. eigenvalues -- 2.82588 2.84588 2.86602 2.87602 2.89952 Alpha virt. eigenvalues -- 2.91025 2.92325 2.95133 2.96233 2.98356 Alpha virt. eigenvalues -- 3.01348 3.02530 3.02995 3.04788 3.06319 Alpha virt. eigenvalues -- 3.09939 3.11502 3.13255 3.14781 3.17213 Alpha virt. eigenvalues -- 3.18563 3.19821 3.21136 3.24107 3.25317 Alpha virt. eigenvalues -- 3.27160 3.28261 3.30210 3.32240 3.32858 Alpha virt. eigenvalues -- 3.33796 3.34337 3.37133 3.37505 3.37847 Alpha virt. eigenvalues -- 3.40552 3.41213 3.42832 3.43521 3.44158 Alpha virt. eigenvalues -- 3.45049 3.46318 3.47665 3.50233 3.51192 Alpha virt. eigenvalues -- 3.51544 3.52596 3.54492 3.55406 3.57744 Alpha virt. eigenvalues -- 3.57835 3.60168 3.62347 3.63903 3.65163 Alpha virt. eigenvalues -- 3.65482 3.68720 3.69891 3.70714 3.71309 Alpha virt. eigenvalues -- 3.71390 3.73412 3.74459 3.74966 3.75852 Alpha virt. eigenvalues -- 3.77732 3.78259 3.81080 3.82322 3.83773 Alpha virt. eigenvalues -- 3.85122 3.85817 3.86771 3.89737 3.90101 Alpha virt. eigenvalues -- 3.92118 3.94252 3.94841 3.97168 3.98069 Alpha virt. eigenvalues -- 3.99094 3.99804 4.00693 4.02122 4.03156 Alpha virt. eigenvalues -- 4.04247 4.06252 4.07303 4.08010 4.09421 Alpha virt. eigenvalues -- 4.10290 4.12036 4.13092 4.14890 4.15432 Alpha virt. eigenvalues -- 4.16747 4.18050 4.20395 4.21010 4.22676 Alpha virt. eigenvalues -- 4.24070 4.25401 4.27684 4.28621 4.29456 Alpha virt. eigenvalues -- 4.31266 4.33387 4.33973 4.34206 4.37028 Alpha virt. eigenvalues -- 4.38651 4.40339 4.42095 4.42913 4.43311 Alpha virt. eigenvalues -- 4.44912 4.46584 4.48659 4.50468 4.51183 Alpha virt. eigenvalues -- 4.52412 4.52461 4.55058 4.56918 4.58451 Alpha virt. eigenvalues -- 4.58972 4.59900 4.60896 4.63948 4.65028 Alpha virt. eigenvalues -- 4.69408 4.70442 4.71436 4.72263 4.74731 Alpha virt. eigenvalues -- 4.75689 4.78909 4.80514 4.81779 4.83182 Alpha virt. eigenvalues -- 4.84256 4.86204 4.88875 4.89517 4.91920 Alpha virt. eigenvalues -- 4.92951 4.93661 4.95195 4.96973 4.98694 Alpha virt. eigenvalues -- 4.99255 5.00305 5.01132 5.04158 5.06338 Alpha virt. eigenvalues -- 5.07155 5.09139 5.10064 5.11396 5.12922 Alpha virt. eigenvalues -- 5.14679 5.15285 5.16678 5.18056 5.19165 Alpha virt. eigenvalues -- 5.20560 5.21431 5.22600 5.25003 5.25705 Alpha virt. eigenvalues -- 5.27722 5.28773 5.31029 5.34560 5.36293 Alpha virt. eigenvalues -- 5.37786 5.43463 5.47130 5.49661 5.50386 Alpha virt. eigenvalues -- 5.52783 5.54306 5.57383 5.61570 5.63763 Alpha virt. eigenvalues -- 5.65958 5.69818 5.75856 5.78402 5.81952 Alpha virt. eigenvalues -- 5.85971 5.89936 5.90383 5.92479 5.94916 Alpha virt. eigenvalues -- 6.00155 6.02334 6.04908 6.06672 6.12198 Alpha virt. eigenvalues -- 6.12787 6.26272 6.30131 6.32328 6.37061 Alpha virt. eigenvalues -- 6.38207 6.39475 6.44722 6.48520 6.49391 Alpha virt. eigenvalues -- 6.50677 6.51919 6.54611 6.55608 6.56999 Alpha virt. eigenvalues -- 6.60158 6.62725 6.66836 6.68618 6.69870 Alpha virt. eigenvalues -- 6.73165 6.77003 6.78460 6.78967 6.85408 Alpha virt. eigenvalues -- 6.86177 6.88356 6.91543 6.93977 6.95413 Alpha virt. eigenvalues -- 6.97136 6.97847 7.00594 7.01475 7.05189 Alpha virt. eigenvalues -- 7.09192 7.10487 7.11775 7.17912 7.21710 Alpha virt. eigenvalues -- 7.23356 7.27083 7.30968 7.39145 7.42055 Alpha virt. eigenvalues -- 7.44274 7.57165 7.64842 7.70187 7.72945 Alpha virt. eigenvalues -- 7.76563 7.81848 8.13685 8.14950 8.31488 Alpha virt. eigenvalues -- 8.34129 14.47617 14.85004 15.40546 15.46212 Alpha virt. eigenvalues -- 16.08217 17.06181 17.42587 18.15410 19.01797 Beta occ. eigenvalues -- -19.32868 -19.32549 -19.31038 -19.29920 -10.35875 Beta occ. eigenvalues -- -10.35556 -10.30118 -10.29325 -10.29096 -1.23323 Beta occ. eigenvalues -- -1.21402 -1.03074 -1.00787 -0.88325 -0.84754 Beta occ. eigenvalues -- -0.78697 -0.70963 -0.67373 -0.62774 -0.62301 Beta occ. eigenvalues -- -0.58327 -0.57002 -0.54147 -0.53439 -0.52060 Beta occ. eigenvalues -- -0.49542 -0.49288 -0.48714 -0.47615 -0.45915 Beta occ. eigenvalues -- -0.44902 -0.43981 -0.40593 -0.38135 -0.37538 Beta occ. eigenvalues -- -0.35562 Beta virt. eigenvalues -- -0.00486 0.02761 0.03328 0.03955 0.04091 Beta virt. eigenvalues -- 0.05421 0.05558 0.05800 0.05961 0.06717 Beta virt. eigenvalues -- 0.07648 0.08137 0.08457 0.09857 0.10452 Beta virt. eigenvalues -- 0.10950 0.11320 0.11641 0.12131 0.12393 Beta virt. eigenvalues -- 0.12689 0.13104 0.13542 0.14209 0.14328 Beta virt. eigenvalues -- 0.14709 0.16054 0.16239 0.16313 0.16958 Beta virt. eigenvalues -- 0.17820 0.18097 0.18625 0.19386 0.19794 Beta virt. eigenvalues -- 0.20363 0.20727 0.21295 0.21728 0.22744 Beta virt. eigenvalues -- 0.23044 0.23337 0.23502 0.24822 0.24976 Beta virt. eigenvalues -- 0.25392 0.25788 0.26494 0.27094 0.27822 Beta virt. eigenvalues -- 0.28076 0.28193 0.28526 0.29472 0.29946 Beta virt. eigenvalues -- 0.30505 0.30741 0.32162 0.32388 0.32641 Beta virt. eigenvalues -- 0.32994 0.33726 0.33961 0.34067 0.35073 Beta virt. eigenvalues -- 0.35333 0.36219 0.36399 0.36899 0.37131 Beta virt. eigenvalues -- 0.37941 0.38422 0.38919 0.39284 0.39564 Beta virt. eigenvalues -- 0.40144 0.40748 0.41079 0.41417 0.41495 Beta virt. eigenvalues -- 0.42570 0.42866 0.43193 0.43903 0.44188 Beta virt. eigenvalues -- 0.44776 0.44990 0.45473 0.45733 0.46764 Beta virt. eigenvalues -- 0.47038 0.47469 0.47960 0.48146 0.48725 Beta virt. eigenvalues -- 0.49042 0.49357 0.50731 0.51622 0.52041 Beta virt. eigenvalues -- 0.52282 0.52634 0.53554 0.54194 0.54666 Beta virt. eigenvalues -- 0.54992 0.55605 0.56338 0.56699 0.57201 Beta virt. eigenvalues -- 0.57551 0.57815 0.58273 0.59281 0.59637 Beta virt. eigenvalues -- 0.60122 0.61948 0.62541 0.63125 0.63712 Beta virt. eigenvalues -- 0.64621 0.65193 0.66108 0.66835 0.67571 Beta virt. eigenvalues -- 0.69109 0.69472 0.70132 0.71270 0.72334 Beta virt. eigenvalues -- 0.73156 0.73859 0.74189 0.75207 0.75778 Beta virt. eigenvalues -- 0.76289 0.76929 0.77542 0.78621 0.78891 Beta virt. eigenvalues -- 0.79298 0.79656 0.80522 0.80790 0.81616 Beta virt. eigenvalues -- 0.82400 0.83030 0.83717 0.84490 0.84799 Beta virt. eigenvalues -- 0.85674 0.86021 0.86791 0.87161 0.87678 Beta virt. eigenvalues -- 0.89139 0.89263 0.89875 0.90745 0.91147 Beta virt. eigenvalues -- 0.91898 0.92716 0.93285 0.93582 0.94157 Beta virt. eigenvalues -- 0.94528 0.94995 0.96078 0.96277 0.96918 Beta virt. eigenvalues -- 0.97625 0.98722 0.99027 0.99891 1.00280 Beta virt. eigenvalues -- 1.00382 1.01729 1.02338 1.02831 1.03316 Beta virt. eigenvalues -- 1.03681 1.04649 1.05039 1.05228 1.06049 Beta virt. eigenvalues -- 1.06919 1.07561 1.07963 1.09390 1.10416 Beta virt. eigenvalues -- 1.10913 1.11125 1.11549 1.12345 1.12886 Beta virt. eigenvalues -- 1.14380 1.14575 1.14771 1.15084 1.16332 Beta virt. eigenvalues -- 1.16698 1.17703 1.17936 1.18976 1.20053 Beta virt. eigenvalues -- 1.20729 1.21136 1.21976 1.22373 1.23805 Beta virt. eigenvalues -- 1.24637 1.25476 1.26110 1.26918 1.27809 Beta virt. eigenvalues -- 1.28587 1.28805 1.29463 1.30271 1.31303 Beta virt. eigenvalues -- 1.32148 1.32344 1.34003 1.34131 1.35274 Beta virt. eigenvalues -- 1.35909 1.36230 1.37658 1.39036 1.39340 Beta virt. eigenvalues -- 1.39717 1.39835 1.41430 1.41835 1.42942 Beta virt. eigenvalues -- 1.44279 1.45586 1.47000 1.47088 1.47947 Beta virt. eigenvalues -- 1.49141 1.49843 1.50116 1.51061 1.51217 Beta virt. eigenvalues -- 1.52325 1.53265 1.53418 1.55591 1.55611 Beta virt. eigenvalues -- 1.56363 1.56613 1.58097 1.58342 1.59280 Beta virt. eigenvalues -- 1.59813 1.60529 1.61267 1.61661 1.62099 Beta virt. eigenvalues -- 1.62967 1.63428 1.64232 1.64815 1.65116 Beta virt. eigenvalues -- 1.66061 1.67305 1.68330 1.69008 1.69931 Beta virt. eigenvalues -- 1.70711 1.71168 1.71901 1.72519 1.73048 Beta virt. eigenvalues -- 1.74449 1.75918 1.76079 1.77296 1.78034 Beta virt. eigenvalues -- 1.78176 1.79060 1.80059 1.81530 1.82810 Beta virt. eigenvalues -- 1.83132 1.83788 1.84535 1.86217 1.87695 Beta virt. eigenvalues -- 1.87746 1.89573 1.89937 1.90318 1.91390 Beta virt. eigenvalues -- 1.92431 1.92809 1.94991 1.96352 1.97789 Beta virt. eigenvalues -- 1.98869 1.99720 2.00009 2.01649 2.02701 Beta virt. eigenvalues -- 2.03721 2.04893 2.05709 2.06343 2.06982 Beta virt. eigenvalues -- 2.08771 2.09243 2.11038 2.11755 2.12475 Beta virt. eigenvalues -- 2.13320 2.14281 2.14617 2.15856 2.16922 Beta virt. eigenvalues -- 2.19047 2.20069 2.21432 2.21629 2.23496 Beta virt. eigenvalues -- 2.24183 2.25276 2.26210 2.27376 2.29214 Beta virt. eigenvalues -- 2.29648 2.30718 2.32019 2.33746 2.34564 Beta virt. eigenvalues -- 2.35533 2.36545 2.39847 2.41022 2.42343 Beta virt. eigenvalues -- 2.43379 2.46119 2.48851 2.48970 2.49263 Beta virt. eigenvalues -- 2.50230 2.50842 2.51845 2.54674 2.55673 Beta virt. eigenvalues -- 2.57370 2.59406 2.60271 2.62401 2.64373 Beta virt. eigenvalues -- 2.65684 2.66203 2.67061 2.70777 2.71258 Beta virt. eigenvalues -- 2.72093 2.73638 2.75155 2.77253 2.78758 Beta virt. eigenvalues -- 2.81006 2.82830 2.85049 2.86808 2.87848 Beta virt. eigenvalues -- 2.90156 2.91166 2.92435 2.95430 2.96324 Beta virt. eigenvalues -- 2.98987 3.01703 3.02745 3.03218 3.04894 Beta virt. eigenvalues -- 3.06513 3.10157 3.12349 3.13533 3.14946 Beta virt. eigenvalues -- 3.17579 3.19566 3.20100 3.21393 3.24401 Beta virt. eigenvalues -- 3.26311 3.27398 3.28536 3.30578 3.33011 Beta virt. eigenvalues -- 3.33500 3.34210 3.34810 3.37289 3.37783 Beta virt. eigenvalues -- 3.38398 3.41086 3.41885 3.43317 3.43894 Beta virt. eigenvalues -- 3.44345 3.46028 3.47018 3.48164 3.50710 Beta virt. eigenvalues -- 3.51364 3.52384 3.52869 3.54798 3.55775 Beta virt. eigenvalues -- 3.57901 3.58668 3.60844 3.62781 3.64488 Beta virt. eigenvalues -- 3.65458 3.65983 3.69380 3.70286 3.71044 Beta virt. eigenvalues -- 3.71671 3.72384 3.73911 3.74723 3.75419 Beta virt. eigenvalues -- 3.76039 3.78466 3.79185 3.81488 3.82785 Beta virt. eigenvalues -- 3.83894 3.85542 3.86182 3.87485 3.90226 Beta virt. eigenvalues -- 3.90566 3.92839 3.94807 3.95598 3.97423 Beta virt. eigenvalues -- 3.98325 3.99350 4.00177 4.00779 4.02422 Beta virt. eigenvalues -- 4.03490 4.04799 4.06659 4.07627 4.08595 Beta virt. eigenvalues -- 4.09879 4.10455 4.12589 4.13345 4.15109 Beta virt. eigenvalues -- 4.15737 4.17185 4.18371 4.20550 4.21313 Beta virt. eigenvalues -- 4.22947 4.24272 4.26039 4.27998 4.28930 Beta virt. eigenvalues -- 4.29680 4.31616 4.33603 4.34311 4.34459 Beta virt. eigenvalues -- 4.37154 4.38853 4.40544 4.42651 4.43167 Beta virt. eigenvalues -- 4.43575 4.45290 4.46948 4.48887 4.50894 Beta virt. eigenvalues -- 4.51393 4.52537 4.52881 4.55416 4.57253 Beta virt. eigenvalues -- 4.58907 4.59193 4.60231 4.61172 4.64134 Beta virt. eigenvalues -- 4.65264 4.69535 4.70717 4.71650 4.72393 Beta virt. eigenvalues -- 4.75025 4.75936 4.79025 4.80938 4.82046 Beta virt. eigenvalues -- 4.83453 4.84449 4.86363 4.89012 4.89838 Beta virt. eigenvalues -- 4.92247 4.93022 4.94014 4.95377 4.97108 Beta virt. eigenvalues -- 4.98874 4.99404 5.00544 5.01504 5.04226 Beta virt. eigenvalues -- 5.06614 5.07297 5.09967 5.10433 5.11494 Beta virt. eigenvalues -- 5.13026 5.14904 5.15451 5.16850 5.18282 Beta virt. eigenvalues -- 5.19632 5.20712 5.21669 5.22813 5.25206 Beta virt. eigenvalues -- 5.25866 5.28067 5.28931 5.31203 5.34916 Beta virt. eigenvalues -- 5.36522 5.37864 5.43659 5.47353 5.50019 Beta virt. eigenvalues -- 5.50574 5.53129 5.54374 5.57468 5.61682 Beta virt. eigenvalues -- 5.63893 5.66068 5.69951 5.76361 5.78595 Beta virt. eigenvalues -- 5.82049 5.86176 5.90126 5.90610 5.92664 Beta virt. eigenvalues -- 5.95077 6.00374 6.02433 6.05170 6.07023 Beta virt. eigenvalues -- 6.12311 6.12837 6.26467 6.30177 6.32708 Beta virt. eigenvalues -- 6.37140 6.38232 6.39501 6.44750 6.48569 Beta virt. eigenvalues -- 6.49439 6.50811 6.51982 6.54671 6.55774 Beta virt. eigenvalues -- 6.57054 6.60198 6.62829 6.67007 6.68744 Beta virt. eigenvalues -- 6.70045 6.73226 6.77120 6.78534 6.79083 Beta virt. eigenvalues -- 6.85498 6.86251 6.88415 6.91561 6.94154 Beta virt. eigenvalues -- 6.95434 6.97245 6.97885 7.00643 7.01557 Beta virt. eigenvalues -- 7.05238 7.09237 7.10655 7.11819 7.17963 Beta virt. eigenvalues -- 7.21970 7.23519 7.27256 7.31152 7.39272 Beta virt. eigenvalues -- 7.42266 7.44478 7.57314 7.64902 7.70286 Beta virt. eigenvalues -- 7.73076 7.76718 7.82054 8.13758 8.15033 Beta virt. eigenvalues -- 8.31585 8.34164 14.47797 14.85031 15.40700 Beta virt. eigenvalues -- 15.46346 16.09608 17.06174 17.42640 18.15468 Beta virt. eigenvalues -- 19.02217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.338190 0.350038 -0.010453 -0.015354 -0.003806 0.000385 2 C 0.350038 6.049453 0.426039 0.413046 -0.174037 -0.082573 3 H -0.010453 0.426039 0.415213 -0.000377 -0.042652 -0.001972 4 H -0.015354 0.413046 -0.000377 0.399289 -0.016570 -0.023538 5 C -0.003806 -0.174037 -0.042652 -0.016570 5.615792 0.347556 6 H 0.000385 -0.082573 -0.001972 -0.023538 0.347556 0.589154 7 C 0.009062 0.018885 -0.042337 -0.009759 -0.088261 -0.025129 8 H 0.013576 -0.012193 -0.012804 -0.007654 -0.096699 0.005342 9 C -0.010363 -0.020218 0.000429 0.007802 0.124116 -0.050324 10 H 0.006624 0.013544 0.002733 0.000227 -0.022410 -0.028680 11 C 0.000816 0.017723 0.006277 -0.001048 -0.009389 0.008126 12 H -0.000792 0.004406 0.001216 0.000248 0.002662 0.000720 13 H 0.000147 0.000883 0.000393 -0.000107 0.001568 0.000908 14 H -0.000267 -0.000315 0.000042 -0.000099 -0.000029 0.000548 15 O -0.006940 0.041538 0.018132 0.025154 -0.117167 -0.113747 16 O 0.000532 -0.020926 -0.004246 -0.003284 -0.067548 0.016076 17 H 0.000412 0.005487 -0.000340 -0.000732 -0.003664 0.006327 18 O 0.002340 0.025688 0.004777 -0.001873 0.022509 0.005285 19 O -0.000313 -0.001333 0.000007 0.000456 -0.007921 -0.004385 20 H -0.000118 -0.001165 -0.000021 0.000080 0.001684 0.000176 7 8 9 10 11 12 1 H 0.009062 0.013576 -0.010363 0.006624 0.000816 -0.000792 2 C 0.018885 -0.012193 -0.020218 0.013544 0.017723 0.004406 3 H -0.042337 -0.012804 0.000429 0.002733 0.006277 0.001216 4 H -0.009759 -0.007654 0.007802 0.000227 -0.001048 0.000248 5 C -0.088261 -0.096699 0.124116 -0.022410 -0.009389 0.002662 6 H -0.025129 0.005342 -0.050324 -0.028680 0.008126 0.000720 7 C 5.809589 0.354861 -0.290209 -0.146652 -0.056347 -0.022815 8 H 0.354861 0.592526 -0.147076 0.007957 0.003941 -0.001545 9 C -0.290209 -0.147076 6.879876 0.264873 -0.113982 0.005686 10 H -0.146652 0.007957 0.264873 0.611695 -0.033256 0.002899 11 C -0.056347 0.003941 -0.113982 -0.033256 5.825955 0.374171 12 H -0.022815 -0.001545 0.005686 0.002899 0.374171 0.386734 13 H 0.016635 0.000812 -0.063894 -0.023596 0.433713 -0.012503 14 H -0.004731 -0.003898 -0.007301 -0.010655 0.389612 0.001605 15 O 0.013609 0.028828 0.009042 0.006706 -0.000451 0.000636 16 O 0.016599 -0.003602 -0.005969 -0.001671 0.000627 -0.000062 17 H 0.004742 -0.012969 -0.005440 -0.001660 0.000728 -0.000127 18 O -0.183283 -0.034841 0.061922 0.044021 0.010986 0.000412 19 O -0.114137 -0.017941 0.040631 -0.016398 0.007086 0.004337 20 H 0.013342 0.009940 -0.011266 -0.000622 0.001410 -0.000190 13 14 15 16 17 18 1 H 0.000147 -0.000267 -0.006940 0.000532 0.000412 0.002340 2 C 0.000883 -0.000315 0.041538 -0.020926 0.005487 0.025688 3 H 0.000393 0.000042 0.018132 -0.004246 -0.000340 0.004777 4 H -0.000107 -0.000099 0.025154 -0.003284 -0.000732 -0.001873 5 C 0.001568 -0.000029 -0.117167 -0.067548 -0.003664 0.022509 6 H 0.000908 0.000548 -0.113747 0.016076 0.006327 0.005285 7 C 0.016635 -0.004731 0.013609 0.016599 0.004742 -0.183283 8 H 0.000812 -0.003898 0.028828 -0.003602 -0.012969 -0.034841 9 C -0.063894 -0.007301 0.009042 -0.005969 -0.005440 0.061922 10 H -0.023596 -0.010655 0.006706 -0.001671 -0.001660 0.044021 11 C 0.433713 0.389612 -0.000451 0.000627 0.000728 0.010986 12 H -0.012503 0.001605 0.000636 -0.000062 -0.000127 0.000412 13 H 0.377401 0.004816 -0.000461 0.000110 0.000060 -0.002347 14 H 0.004816 0.346508 -0.000074 0.000008 0.000144 0.000359 15 O -0.000461 -0.000074 8.742266 -0.155029 0.019623 0.007621 16 O 0.000110 0.000008 -0.155029 8.486206 0.175986 -0.009055 17 H 0.000060 0.000144 0.019623 0.175986 0.518648 0.016174 18 O -0.002347 0.000359 0.007621 -0.009055 0.016174 8.597643 19 O -0.000278 -0.003181 0.001889 0.003097 -0.000432 -0.151104 20 H 0.000128 -0.000372 -0.001506 0.000061 0.000372 0.031380 19 20 1 H -0.000313 -0.000118 2 C -0.001333 -0.001165 3 H 0.000007 -0.000021 4 H 0.000456 0.000080 5 C -0.007921 0.001684 6 H -0.004385 0.000176 7 C -0.114137 0.013342 8 H -0.017941 0.009940 9 C 0.040631 -0.011266 10 H -0.016398 -0.000622 11 C 0.007086 0.001410 12 H 0.004337 -0.000190 13 H -0.000278 0.000128 14 H -0.003181 -0.000372 15 O 0.001889 -0.001506 16 O 0.003097 0.000061 17 H -0.000432 0.000372 18 O -0.151104 0.031380 19 O 8.409152 0.211879 20 H 0.211879 0.548791 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002616 0.000391 0.000044 -0.000358 0.001879 0.000011 2 C 0.000391 0.021482 0.000228 -0.000217 0.002786 0.000318 3 H 0.000044 0.000228 0.001018 -0.001803 0.001849 -0.000502 4 H -0.000358 -0.000217 -0.001803 0.007153 -0.004983 -0.000584 5 C 0.001879 0.002786 0.001849 -0.004983 0.014374 0.001136 6 H 0.000011 0.000318 -0.000502 -0.000584 0.001136 -0.007297 7 C -0.001564 -0.003311 -0.002712 -0.000833 0.027725 0.008012 8 H -0.000212 -0.001342 0.000164 -0.000645 -0.001411 0.001508 9 C 0.004791 -0.004851 0.000540 0.004393 -0.012282 -0.003670 10 H -0.000628 -0.004033 0.000013 -0.000232 -0.002929 -0.000298 11 C -0.000433 0.000247 0.000010 -0.000583 -0.002105 -0.000710 12 H -0.000109 -0.000380 0.000058 -0.000068 -0.000141 -0.000097 13 H 0.000116 0.000225 0.000041 -0.000078 0.001018 0.000185 14 H -0.000085 0.000145 -0.000017 0.000030 -0.000841 -0.000118 15 O -0.000178 -0.000569 -0.000020 0.000594 -0.003270 0.000759 16 O 0.000021 0.000041 -0.000060 0.000080 0.000387 -0.000406 17 H -0.000024 -0.000096 -0.000018 0.000028 -0.000156 0.000128 18 O 0.000157 0.000908 0.000433 -0.000085 -0.001988 -0.000770 19 O 0.000017 0.000023 0.000009 -0.000014 -0.001129 0.000009 20 H -0.000001 -0.000001 -0.000013 -0.000001 0.000482 0.000031 7 8 9 10 11 12 1 H -0.001564 -0.000212 0.004791 -0.000628 -0.000433 -0.000109 2 C -0.003311 -0.001342 -0.004851 -0.004033 0.000247 -0.000380 3 H -0.002712 0.000164 0.000540 0.000013 0.000010 0.000058 4 H -0.000833 -0.000645 0.004393 -0.000232 -0.000583 -0.000068 5 C 0.027725 -0.001411 -0.012282 -0.002929 -0.002105 -0.000141 6 H 0.008012 0.001508 -0.003670 -0.000298 -0.000710 -0.000097 7 C -0.031963 0.015523 -0.018569 -0.002504 0.005357 0.005509 8 H 0.015523 0.009931 -0.040629 0.001329 0.002428 -0.000882 9 C -0.018569 -0.040629 1.308777 -0.057865 -0.064491 -0.013474 10 H -0.002504 0.001329 -0.057865 -0.069789 0.006467 -0.000948 11 C 0.005357 0.002428 -0.064491 0.006467 -0.034239 0.003348 12 H 0.005509 -0.000882 -0.013474 -0.000948 0.003348 -0.005134 13 H 0.003559 -0.000071 -0.006806 -0.003436 0.004653 0.006004 14 H -0.002845 0.000898 -0.004887 0.002796 0.021748 0.001113 15 O -0.005312 -0.001275 0.003310 0.000375 0.000238 -0.000032 16 O 0.000200 0.000113 0.000087 0.000009 -0.000049 0.000002 17 H 0.000332 -0.000086 0.000302 0.000102 -0.000032 0.000010 18 O -0.050401 0.000874 -0.018392 0.006752 0.004682 0.000778 19 O 0.007243 -0.003432 0.005328 -0.001610 0.000710 -0.000193 20 H 0.000249 -0.000018 -0.000179 -0.000214 -0.000247 -0.000054 13 14 15 16 17 18 1 H 0.000116 -0.000085 -0.000178 0.000021 -0.000024 0.000157 2 C 0.000225 0.000145 -0.000569 0.000041 -0.000096 0.000908 3 H 0.000041 -0.000017 -0.000020 -0.000060 -0.000018 0.000433 4 H -0.000078 0.000030 0.000594 0.000080 0.000028 -0.000085 5 C 0.001018 -0.000841 -0.003270 0.000387 -0.000156 -0.001988 6 H 0.000185 -0.000118 0.000759 -0.000406 0.000128 -0.000770 7 C 0.003559 -0.002845 -0.005312 0.000200 0.000332 -0.050401 8 H -0.000071 0.000898 -0.001275 0.000113 -0.000086 0.000874 9 C -0.006806 -0.004887 0.003310 0.000087 0.000302 -0.018392 10 H -0.003436 0.002796 0.000375 0.000009 0.000102 0.006752 11 C 0.004653 0.021748 0.000238 -0.000049 -0.000032 0.004682 12 H 0.006004 0.001113 -0.000032 0.000002 0.000010 0.000778 13 H 0.025529 -0.011084 -0.000077 -0.000001 -0.000014 -0.001455 14 H -0.011084 0.044508 0.000102 -0.000009 0.000008 0.001176 15 O -0.000077 0.000102 0.008634 0.000243 0.000063 0.002045 16 O -0.000001 -0.000009 0.000243 -0.000211 0.000168 -0.000018 17 H -0.000014 0.000008 0.000063 0.000168 -0.000172 -0.000464 18 O -0.001455 0.001176 0.002045 -0.000018 -0.000464 0.111076 19 O 0.000599 -0.000787 -0.000403 0.000063 0.000127 -0.001002 20 H 0.000048 -0.000019 -0.000200 0.000028 0.000035 0.000610 19 20 1 H 0.000017 -0.000001 2 C 0.000023 -0.000001 3 H 0.000009 -0.000013 4 H -0.000014 -0.000001 5 C -0.001129 0.000482 6 H 0.000009 0.000031 7 C 0.007243 0.000249 8 H -0.003432 -0.000018 9 C 0.005328 -0.000179 10 H -0.001610 -0.000214 11 C 0.000710 -0.000247 12 H -0.000193 -0.000054 13 H 0.000599 0.000048 14 H -0.000787 -0.000019 15 O -0.000403 -0.000200 16 O 0.000063 0.000028 17 H 0.000127 0.000035 18 O -0.001002 0.000610 19 O -0.003709 0.000442 20 H 0.000442 -0.000804 Mulliken charges and spin densities: 1 2 1 H 0.326283 0.001218 2 C -1.053970 0.011996 3 H 0.239943 -0.000739 4 H 0.234094 0.001795 5 C 0.534268 0.020401 6 H 0.349745 -0.002355 7 C 0.726335 -0.046304 8 H 0.333437 -0.017236 9 C -0.668333 1.081433 10 H 0.324321 -0.126643 11 C -0.866697 -0.053001 12 H 0.252304 -0.004691 13 H 0.265613 0.018956 14 H 0.287283 0.051832 15 O -0.519670 0.005026 16 O -0.427909 0.000690 17 H 0.276662 0.000243 18 O -0.448615 0.054915 19 O -0.361111 0.002290 20 H 0.196016 0.000173 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.253649 0.014271 5 C 0.884013 0.018046 7 C 1.059773 -0.063540 9 C -0.344012 0.954790 11 C -0.061497 0.013096 15 O -0.519670 0.005026 16 O -0.151247 0.000933 18 O -0.448615 0.054915 19 O -0.165095 0.002463 Electronic spatial extent (au): = 1437.1501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6568 Y= 0.9929 Z= -1.0240 Tot= 3.0155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1045 YY= -49.8601 ZZ= -52.7095 XY= -0.0525 XZ= 1.3698 YZ= 4.4404 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8798 YY= 5.3646 ZZ= 2.5152 XY= -0.0525 XZ= 1.3698 YZ= 4.4404 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4166 YYY= -30.2942 ZZZ= -3.5986 XYY= 9.6066 XXY= 5.0582 XXZ= 1.3075 XZZ= -0.6209 YZZ= -8.5384 YYZ= -11.0319 XYZ= -3.0329 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1113.3457 YYYY= -584.7028 ZZZZ= -123.3945 XXXY= 15.5801 XXXZ= -2.4186 YYYX= 1.3355 YYYZ= 31.7707 ZZZX= 4.6065 ZZZY= 8.5159 XXYY= -274.6847 XXZZ= -200.3155 YYZZ= -112.5074 XXYZ= 8.5441 YYXZ= 10.4464 ZZXY= 5.0583 N-N= 4.983157309223D+02 E-N=-2.163695937579D+03 KE= 4.946528651297D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00108 4.83111 1.72386 1.61148 2 C(13) 0.00496 5.57769 1.99026 1.86052 3 H(1) 0.00015 0.65116 0.23235 0.21720 4 H(1) 0.00026 1.14187 0.40745 0.38089 5 C(13) 0.02013 22.62714 8.07393 7.54760 6 H(1) -0.00013 -0.58415 -0.20844 -0.19485 7 C(13) -0.01589 -17.86015 -6.37294 -5.95750 8 H(1) 0.00035 1.55034 0.55320 0.51714 9 C(13) 0.03611 40.59113 14.48393 13.53975 10 H(1) -0.01282 -57.29582 -20.44457 -19.11183 11 C(13) -0.02600 -29.22665 -10.42880 -9.74896 12 H(1) 0.00585 26.15809 9.33386 8.72540 13 H(1) 0.00864 38.60242 13.77430 12.87638 14 H(1) 0.03093 138.27249 49.33906 46.12274 15 O(17) 0.00105 -0.63615 -0.22699 -0.21220 16 O(17) 0.00090 -0.54795 -0.19552 -0.18278 17 H(1) 0.00007 0.31586 0.11271 0.10536 18 O(17) 0.06355 -38.52227 -13.74570 -12.84964 19 O(17) 0.00285 -1.72943 -0.61710 -0.57687 20 H(1) -0.00005 -0.21603 -0.07708 -0.07206 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004809 0.003801 -0.008610 2 Atom 0.012356 -0.006261 -0.006094 3 Atom 0.001502 -0.002232 0.000730 4 Atom 0.003278 -0.000806 -0.002472 5 Atom 0.024112 -0.010672 -0.013440 6 Atom 0.009208 -0.005450 -0.003757 7 Atom 0.008932 -0.010557 0.001626 8 Atom -0.004184 -0.004312 0.008496 9 Atom -0.427714 0.932063 -0.504349 10 Atom -0.064893 -0.006165 0.071058 11 Atom 0.007188 0.006856 -0.014045 12 Atom 0.000383 -0.007351 0.006968 13 Atom 0.012773 -0.004926 -0.007847 14 Atom 0.011644 -0.003399 -0.008245 15 Atom 0.031660 -0.013464 -0.018196 16 Atom 0.001630 0.001109 -0.002739 17 Atom 0.004020 -0.000789 -0.003231 18 Atom 0.014070 0.144401 -0.158470 19 Atom -0.023434 0.024570 -0.001137 20 Atom -0.002316 0.003055 -0.000739 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.009447 -0.004556 -0.002022 2 Atom 0.000931 -0.010526 0.000782 3 Atom 0.002537 -0.004056 -0.002260 4 Atom 0.002980 -0.000605 -0.000045 5 Atom 0.009013 0.007145 0.003659 6 Atom -0.000405 0.005027 -0.000028 7 Atom -0.007563 -0.009572 -0.000306 8 Atom -0.003480 -0.012365 0.006905 9 Atom 0.434573 -0.074242 -0.251636 10 Atom 0.019888 0.009687 0.003837 11 Atom 0.009111 0.007953 -0.003249 12 Atom -0.002674 0.012248 -0.002048 13 Atom -0.009979 -0.000094 -0.000664 14 Atom 0.007677 0.005816 0.000247 15 Atom 0.009840 -0.002411 -0.002417 16 Atom -0.000366 -0.000543 0.000972 17 Atom -0.002595 -0.000247 0.000134 18 Atom -0.201142 -0.018371 0.028893 19 Atom -0.004241 -0.008277 0.006849 20 Atom -0.000336 0.000164 0.004150 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0101 -5.387 -1.922 -1.797 0.3492 -0.1018 0.9315 1 H(1) Bbb -0.0046 -2.465 -0.880 -0.822 -0.5966 0.7424 0.3048 Bcc 0.0147 7.852 2.802 2.619 0.7226 0.6621 -0.1985 Baa -0.0111 -1.491 -0.532 -0.497 0.4064 -0.2209 0.8866 2 C(13) Bbb -0.0060 -0.808 -0.288 -0.270 0.0711 0.9750 0.2103 Bcc 0.0171 2.300 0.821 0.767 0.9109 0.0225 -0.4119 Baa -0.0036 -1.896 -0.677 -0.632 -0.3036 0.9308 0.2037 3 H(1) Bbb -0.0030 -1.578 -0.563 -0.526 0.6566 0.0494 0.7527 Bcc 0.0065 3.474 1.240 1.159 0.6905 0.3622 -0.6261 Baa -0.0027 -1.439 -0.513 -0.480 0.3329 -0.5057 0.7959 4 H(1) Bbb -0.0022 -1.171 -0.418 -0.390 -0.3301 0.7281 0.6007 Bcc 0.0049 2.610 0.931 0.870 0.8833 0.4627 -0.0754 Baa -0.0160 -2.146 -0.766 -0.716 -0.0323 -0.5286 0.8483 5 C(13) Bbb -0.0118 -1.583 -0.565 -0.528 -0.3029 0.8140 0.4956 Bcc 0.0278 3.729 1.331 1.244 0.9525 0.2409 0.1864 Baa -0.0056 -2.974 -1.061 -0.992 -0.2540 -0.6753 0.6924 6 H(1) Bbb -0.0054 -2.862 -1.021 -0.955 -0.2020 0.7371 0.6449 Bcc 0.0109 5.836 2.082 1.947 0.9459 -0.0240 0.3236 Baa -0.0141 -1.887 -0.673 -0.630 0.3975 0.8801 0.2597 7 C(13) Bbb -0.0028 -0.381 -0.136 -0.127 0.3949 -0.4196 0.8173 Bcc 0.0169 2.269 0.810 0.757 0.8282 -0.2224 -0.5144 Baa -0.0118 -6.303 -2.249 -2.103 0.8302 -0.1167 0.5451 8 H(1) Bbb -0.0068 -3.642 -1.300 -1.215 0.2683 0.9407 -0.2074 Bcc 0.0186 9.946 3.549 3.317 -0.4886 0.3184 0.8123 Baa -0.5548 -74.448 -26.565 -24.833 0.9602 -0.2662 0.0850 9 C(13) Bbb -0.5471 -73.422 -26.199 -24.491 -0.0376 0.1783 0.9833 Bcc 1.1019 147.869 52.763 49.324 0.2769 0.9473 -0.1612 Baa -0.0715 -38.128 -13.605 -12.718 0.9560 -0.2878 -0.0572 10 H(1) Bbb -0.0006 -0.345 -0.123 -0.115 0.2822 0.9552 -0.0892 Bcc 0.0721 38.473 13.728 12.833 0.0803 0.0692 0.9944 Baa -0.0182 -2.447 -0.873 -0.816 -0.3695 0.2501 0.8949 11 C(13) Bbb 0.0017 0.225 0.080 0.075 -0.5571 0.7112 -0.4288 Bcc 0.0166 2.222 0.793 0.741 0.7437 0.6570 0.1235 Baa -0.0095 -5.047 -1.801 -1.683 0.7392 0.4577 -0.4941 12 H(1) Bbb -0.0073 -3.915 -1.397 -1.306 -0.2926 0.8790 0.3764 Bcc 0.0168 8.962 3.198 2.989 0.6066 -0.1337 0.7837 Baa -0.0096 -5.147 -1.836 -1.717 0.3840 0.8595 0.3374 13 H(1) Bbb -0.0076 -4.064 -1.450 -1.356 -0.1449 -0.3048 0.9413 Bcc 0.0173 9.211 3.287 3.072 0.9119 -0.4103 0.0074 Baa -0.0105 -5.593 -1.996 -1.866 -0.3495 0.3484 0.8698 14 H(1) Bbb -0.0056 -2.998 -1.070 -1.000 -0.2361 0.8656 -0.4416 Bcc 0.0161 8.592 3.066 2.866 0.9067 0.3597 0.2202 Baa -0.0193 1.395 0.498 0.465 -0.0437 0.4454 0.8943 15 O(17) Bbb -0.0146 1.055 0.377 0.352 -0.2085 0.8713 -0.4442 Bcc 0.0339 -2.451 -0.874 -0.817 0.9770 0.2059 -0.0548 Baa -0.0030 0.218 0.078 0.073 0.0962 -0.2203 0.9707 16 O(17) Bbb 0.0010 -0.072 -0.026 -0.024 0.5767 0.8072 0.1260 Bcc 0.0020 -0.146 -0.052 -0.049 0.8112 -0.5477 -0.2047 Baa -0.0032 -1.729 -0.617 -0.577 0.0233 -0.0299 0.9993 17 H(1) Bbb -0.0019 -1.025 -0.366 -0.342 0.4007 0.9160 0.0181 Bcc 0.0052 2.754 0.983 0.919 0.9159 -0.4000 -0.0333 Baa -0.1612 11.665 4.162 3.891 -0.0150 -0.1039 0.9945 18 O(17) Bbb -0.1320 9.555 3.409 3.187 0.8101 0.5818 0.0730 Bcc 0.2933 -21.220 -7.572 -7.078 -0.5861 0.8067 0.0754 Baa -0.0262 1.899 0.678 0.633 0.9521 0.0386 0.3034 19 O(17) Bbb -0.0008 0.058 0.021 0.019 -0.2794 -0.2935 0.9142 Bcc 0.0270 -1.957 -0.698 -0.653 -0.1243 0.9552 0.2686 Baa -0.0035 -1.863 -0.665 -0.622 -0.2628 -0.5261 0.8088 20 H(1) Bbb -0.0022 -1.192 -0.425 -0.397 0.9645 -0.1223 0.2339 Bcc 0.0057 3.055 1.090 1.019 -0.0241 0.8416 0.5396 --------------------------------------------------------------------------------- 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 -0.002367672 0.002421879 -0.001207142 2 6 0.000368709 0.001286486 0.000524018 3 1 -0.000043212 0.000797438 0.003764645 4 1 0.003510409 0.001876376 -0.000802368 5 6 -0.003063970 0.002237380 -0.003397201 6 1 0.001086123 -0.000023545 -0.002921629 7 6 -0.001846883 0.005371505 0.001378144 8 1 -0.000289600 -0.000296137 0.002872111 9 6 0.000468987 0.000890269 -0.000486429 10 1 0.000025836 0.000073478 -0.003804233 11 6 -0.000603427 0.000050071 -0.000213673 12 1 -0.000460199 0.000911029 0.003860750 13 1 -0.002525838 0.003064755 -0.001619213 14 1 -0.002928377 -0.003145987 -0.000063654 15 8 0.002079090 0.007871684 0.012588597 16 8 0.013393354 -0.005159805 -0.011028113 17 1 -0.007753177 -0.007940308 0.001631686 18 8 0.014334748 -0.000261553 -0.007272272 19 8 -0.018159145 -0.003866381 -0.003064470 20 1 0.004774244 -0.006158633 0.009260446 ------------------------------------------------------------------- Cartesian Forces: Max 0.018159145 RMS 0.005213289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017797582 RMS 0.004055168 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 0.00397 0.00568 0.00609 0.00816 Eigenvalues --- 0.00889 0.00927 0.00983 0.01251 0.04254 Eigenvalues --- 0.04720 0.04947 0.05595 0.05616 0.05719 Eigenvalues --- 0.07112 0.07288 0.07360 0.08111 0.15648 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16277 0.17414 Eigenvalues --- 0.19541 0.19805 0.22066 0.25000 0.25000 Eigenvalues --- 0.27657 0.29619 0.33230 0.33373 0.33692 Eigenvalues --- 0.33872 0.33969 0.34009 0.34081 0.34121 Eigenvalues --- 0.34275 0.34386 0.34870 0.36197 0.37602 Eigenvalues --- 0.38000 0.40520 0.51468 0.52228 RFO step: Lambda=-4.06219997D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04366316 RMS(Int)= 0.00085020 Iteration 2 RMS(Cart)= 0.00081343 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06868 -0.00354 0.00000 -0.01022 -0.01022 2.05846 R2 2.07126 -0.00378 0.00000 -0.01094 -0.01094 2.06032 R3 2.06684 -0.00405 0.00000 -0.01163 -0.01163 2.05521 R4 2.88730 -0.00683 0.00000 -0.02274 -0.02274 2.86457 R5 2.07194 -0.00305 0.00000 -0.00885 -0.00885 2.06309 R6 2.92895 -0.00794 0.00000 -0.02830 -0.02830 2.90065 R7 2.70852 -0.00977 0.00000 -0.02386 -0.02386 2.68466 R8 2.07546 -0.00287 0.00000 -0.00837 -0.00837 2.06710 R9 2.81153 -0.00655 0.00000 -0.01920 -0.01920 2.79234 R10 2.77074 -0.01029 0.00000 -0.02812 -0.02812 2.74262 R11 2.05886 -0.00378 0.00000 -0.01073 -0.01073 2.04813 R12 2.81702 -0.00680 0.00000 -0.02014 -0.02014 2.79687 R13 2.07382 -0.00393 0.00000 -0.01144 -0.01144 2.06238 R14 2.07315 -0.00426 0.00000 -0.01239 -0.01239 2.06076 R15 2.08649 -0.00423 0.00000 -0.01258 -0.01258 2.07390 R16 2.74365 -0.01706 0.00000 -0.04443 -0.04443 2.69923 R17 1.85112 -0.01120 0.00000 -0.02158 -0.02158 1.82953 R18 2.74948 -0.01780 0.00000 -0.04683 -0.04683 2.70266 R19 1.84382 -0.01208 0.00000 -0.02296 -0.02296 1.82086 A1 1.89286 0.00059 0.00000 0.00190 0.00188 1.89474 A2 1.90187 0.00044 0.00000 0.00326 0.00326 1.90513 A3 1.92888 -0.00067 0.00000 -0.00472 -0.00473 1.92415 A4 1.89190 0.00060 0.00000 0.00484 0.00484 1.89674 A5 1.93391 -0.00085 0.00000 -0.00548 -0.00549 1.92842 A6 1.91369 -0.00006 0.00000 0.00052 0.00052 1.91421 A7 1.93211 0.00048 0.00000 0.00226 0.00220 1.93431 A8 1.94329 -0.00184 0.00000 -0.01225 -0.01227 1.93103 A9 1.84567 0.00098 0.00000 0.00463 0.00460 1.85028 A10 1.91766 0.00034 0.00000 -0.00128 -0.00129 1.91638 A11 1.88464 0.00004 0.00000 0.00859 0.00857 1.89322 A12 1.93865 0.00007 0.00000 -0.00111 -0.00110 1.93755 A13 1.89643 0.00034 0.00000 0.00118 0.00114 1.89757 A14 1.97996 -0.00157 0.00000 -0.00999 -0.01000 1.96996 A15 1.82657 0.00093 0.00000 0.00468 0.00467 1.83125 A16 1.94632 0.00028 0.00000 -0.00144 -0.00145 1.94487 A17 1.86543 0.00007 0.00000 0.00703 0.00702 1.87245 A18 1.94194 0.00008 0.00000 -0.00015 -0.00014 1.94181 A19 2.03512 0.00062 0.00000 0.00287 0.00287 2.03798 A20 2.15084 -0.00177 0.00000 -0.00754 -0.00754 2.14330 A21 2.07394 0.00115 0.00000 0.00615 0.00615 2.08009 A22 1.95213 -0.00073 0.00000 -0.00462 -0.00463 1.94750 A23 1.94910 -0.00028 0.00000 -0.00132 -0.00132 1.94777 A24 1.93898 -0.00084 0.00000 -0.00533 -0.00534 1.93364 A25 1.89197 0.00064 0.00000 0.00431 0.00431 1.89627 A26 1.86098 0.00069 0.00000 0.00349 0.00347 1.86445 A27 1.86631 0.00065 0.00000 0.00426 0.00426 1.87057 A28 1.90680 -0.00249 0.00000 -0.00980 -0.00980 1.89700 A29 1.76289 -0.00095 0.00000 -0.00580 -0.00580 1.75708 A30 1.88424 -0.00300 0.00000 -0.01181 -0.01181 1.87243 A31 1.75835 -0.00087 0.00000 -0.00528 -0.00528 1.75307 D1 -1.12401 0.00031 0.00000 0.00257 0.00258 -1.12143 D2 1.01465 -0.00020 0.00000 -0.00602 -0.00601 1.00864 D3 3.12220 -0.00053 0.00000 -0.01135 -0.01135 3.11085 D4 3.06047 0.00057 0.00000 0.00687 0.00687 3.06735 D5 -1.08405 0.00006 0.00000 -0.00172 -0.00172 -1.08577 D6 1.02350 -0.00027 0.00000 -0.00704 -0.00706 1.01644 D7 0.97283 0.00040 0.00000 0.00397 0.00398 0.97681 D8 3.11149 -0.00011 0.00000 -0.00462 -0.00461 3.10688 D9 -1.06414 -0.00045 0.00000 -0.00994 -0.00995 -1.07410 D10 0.98813 -0.00003 0.00000 0.02406 0.02406 1.01219 D11 -1.18717 0.00046 0.00000 0.03212 0.03211 -1.15506 D12 2.97601 0.00064 0.00000 0.03488 0.03489 3.01090 D13 3.13508 -0.00045 0.00000 0.01765 0.01766 -3.13044 D14 0.95978 0.00005 0.00000 0.02571 0.02571 0.98549 D15 -1.16022 0.00023 0.00000 0.02847 0.02849 -1.13173 D16 -1.06393 -0.00013 0.00000 0.02681 0.02680 -1.03713 D17 3.04396 0.00036 0.00000 0.03487 0.03485 3.07881 D18 0.92395 0.00054 0.00000 0.03763 0.03763 0.96158 D19 2.65084 0.00094 0.00000 0.00998 0.01001 2.66085 D20 0.58203 -0.00016 0.00000 0.00066 0.00065 0.58268 D21 -1.52178 -0.00064 0.00000 -0.00258 -0.00259 -1.52437 D22 -0.88816 -0.00016 0.00000 0.00272 0.00272 -0.88544 D23 2.48678 -0.00030 0.00000 -0.00556 -0.00555 2.48123 D24 -3.03626 0.00036 0.00000 0.00978 0.00977 -3.02649 D25 0.33868 0.00022 0.00000 0.00151 0.00150 0.34017 D26 1.16590 0.00004 0.00000 0.00194 0.00195 1.16785 D27 -1.74235 -0.00010 0.00000 -0.00633 -0.00633 -1.74867 D28 -2.96358 -0.00072 0.00000 -0.00642 -0.00643 -2.97001 D29 -0.95392 0.00012 0.00000 0.00010 0.00011 -0.95380 D30 1.17476 0.00055 0.00000 0.00281 0.00281 1.17757 D31 -0.57820 0.00010 0.00000 0.00338 0.00338 -0.57483 D32 -2.70212 0.00000 0.00000 0.00206 0.00206 -2.70006 D33 1.49907 -0.00007 0.00000 0.00114 0.00114 1.50021 D34 2.80163 0.00004 0.00000 -0.00460 -0.00461 2.79702 D35 0.67772 -0.00006 0.00000 -0.00592 -0.00593 0.67179 D36 -1.40428 -0.00013 0.00000 -0.00685 -0.00685 -1.41113 D37 1.30693 -0.00085 0.00000 -0.08330 -0.08330 1.22363 D38 1.85763 -0.00082 0.00000 -0.08393 -0.08393 1.77370 Item Value Threshold Converged? Maximum Force 0.017798 0.000450 NO RMS Force 0.004055 0.000300 NO Maximum Displacement 0.159642 0.001800 NO RMS Displacement 0.043640 0.001200 NO Predicted change in Energy=-2.099167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.160463 -2.725380 0.151886 2 6 0 -0.983124 -2.161943 -0.286659 3 1 0 -0.887183 -2.195835 -1.372176 4 1 0 -1.924711 -2.627991 -0.005557 5 6 0 -0.956975 -0.727868 0.203836 6 1 0 -1.127729 -0.682930 1.281203 7 6 0 0.383741 -0.063386 -0.138280 8 1 0 0.531514 -0.108003 -1.221194 9 6 0 1.523184 -0.662256 0.587286 10 1 0 1.418796 -0.764091 1.661256 11 6 0 2.854522 -0.855197 -0.029833 12 1 0 2.775111 -1.069412 -1.097018 13 1 0 3.405033 -1.665936 0.448545 14 1 0 3.464179 0.052141 0.067535 15 8 0 -2.033052 -0.070266 -0.450301 16 8 0 -2.478496 1.008628 0.372988 17 1 0 -1.729286 1.616546 0.292795 18 8 0 0.209828 1.333255 0.215992 19 8 0 1.340938 2.044865 -0.293545 20 1 0 0.956801 2.440815 -1.083547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089290 0.000000 3 H 1.769549 1.090275 0.000000 4 H 1.773934 1.087569 1.769426 0.000000 5 C 2.151089 1.515863 2.154904 2.142621 0.000000 6 H 2.526374 2.160227 3.063848 2.464589 1.091740 7 C 2.732503 2.508840 2.772199 3.453081 1.534959 8 H 3.035596 2.717747 2.528742 3.723056 2.151869 9 C 2.698282 3.048675 3.464278 4.012924 2.510484 10 H 2.935798 3.393756 4.070520 4.175096 2.787413 11 C 3.552569 4.062151 4.195182 5.097495 3.820775 12 H 3.594383 3.996828 3.841476 5.070383 3.967032 13 H 3.731380 4.476881 4.692434 5.434881 4.468441 14 H 4.567250 4.980575 5.104950 6.019019 4.491503 15 O 3.304368 2.346111 2.584746 2.598363 1.420660 16 O 4.400566 3.567043 3.980761 3.697969 2.314964 17 H 4.618808 3.894805 4.244469 4.259496 2.469951 18 O 4.075997 3.727225 4.022461 4.505199 2.368504 19 O 5.020742 4.806094 4.910347 5.708151 3.635360 20 H 5.428089 5.058035 4.998211 5.929416 3.919241 6 7 8 9 10 6 H 0.000000 7 C 2.164095 0.000000 8 H 3.057060 1.093860 0.000000 9 C 2.740308 1.477641 2.135698 0.000000 10 H 2.576008 2.191040 3.086460 1.083826 0.000000 11 C 4.196048 2.596822 2.715512 1.480041 2.220223 12 H 4.586662 2.765849 2.444066 2.137750 3.088833 13 H 4.712277 3.469976 3.670462 2.137283 2.495823 14 H 4.806136 3.089467 3.207335 2.132596 2.718414 15 O 2.047699 2.436861 2.678189 3.751513 4.105522 16 O 2.347508 3.098872 3.584472 4.341799 4.471135 17 H 2.574182 2.733657 3.221405 3.982239 4.177384 18 O 2.643622 1.451331 2.060634 2.417608 2.819441 19 O 4.001876 2.320572 2.480029 2.852644 3.423089 20 H 4.437915 2.737325 2.587719 3.569526 4.244856 11 12 13 14 15 11 C 0.000000 12 H 1.091365 0.000000 13 H 1.090507 1.772401 0.000000 14 H 1.097463 1.757521 1.760811 0.000000 15 O 4.968026 4.953278 5.738192 5.522923 0.000000 16 O 5.663673 5.837770 6.463351 6.026902 1.428369 17 H 5.217749 5.425454 6.095915 5.428645 1.868101 18 O 3.441534 3.751997 4.388458 3.500584 2.728430 19 O 3.281895 3.521526 4.310595 2.934191 3.985242 20 H 3.946562 3.953243 5.020612 3.649342 3.955471 16 17 18 19 20 16 O 0.000000 17 H 0.968148 0.000000 18 O 2.712401 1.961203 0.000000 19 O 4.013244 3.154921 1.430184 0.000000 20 H 3.996738 3.128706 1.863722 0.963556 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 0.145708 2.725369 0.161997 2 6 0 0.973023 2.167352 -0.274719 3 1 0 0.881516 2.204017 -1.360529 4 1 0 1.911072 2.637241 0.011768 5 6 0 0.951957 0.731703 0.211394 6 1 0 1.118366 0.684390 1.289339 7 6 0 -0.383962 0.061578 -0.138394 8 1 0 -0.527365 0.108702 -1.221790 9 6 0 -1.529446 0.652590 0.584096 10 1 0 -1.430119 0.751727 1.658798 11 6 0 -2.859103 0.840744 -0.038102 12 1 0 -2.776241 1.058547 -1.104298 13 1 0 -3.415678 1.647295 0.440338 14 1 0 -3.464629 -0.069907 0.053974 15 8 0 2.034067 0.081430 -0.440113 16 8 0 2.481400 -0.997692 0.381852 17 1 0 1.735582 -1.609092 0.296666 18 8 0 -0.204580 -1.335234 0.212460 19 8 0 -1.329953 -2.050940 -0.303997 20 1 0 -0.940499 -2.442604 -1.093531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0652785 1.2293433 0.8313849 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 503.9328918482 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 = 503.9216015007 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.04D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000432 -0.000472 -0.002602 Ang= -0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7551 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) = -497.835526253 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000214166 -0.000276963 -0.000213071 2 6 0.000168558 -0.000987313 0.000779756 3 1 0.000006415 -0.000053590 -0.000040467 4 1 0.000083773 -0.000343498 -0.000199476 5 6 -0.001364256 -0.001648193 -0.003933568 6 1 -0.000089403 0.000117086 0.000314818 7 6 -0.002600422 0.002631125 0.002973319 8 1 -0.000177607 -0.000212814 -0.000412122 9 6 0.001470330 -0.000282678 0.000322330 10 1 -0.000223154 -0.000169603 -0.000017074 11 6 0.000188950 -0.000539305 0.000190453 12 1 0.000034987 -0.000010508 0.000002476 13 1 0.000278174 0.000088821 -0.000160988 14 1 0.000122785 0.000020613 -0.000096300 15 8 -0.000172162 0.001682313 0.004723819 16 8 0.001884917 -0.001583166 -0.003308229 17 1 -0.001727634 0.002037832 0.000713093 18 8 0.006506574 -0.001412900 -0.002285858 19 8 -0.006196408 0.000003313 0.000855400 20 1 0.002019748 0.000939429 -0.000208310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006506574 RMS 0.001785732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006690460 RMS 0.001307497 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= -1.94D-03 DEPred=-2.10D-03 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4911D-01 Trust test= 9.26D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00397 0.00568 0.00673 0.00816 Eigenvalues --- 0.00889 0.00927 0.00977 0.01251 0.04321 Eigenvalues --- 0.04772 0.05032 0.05644 0.05671 0.05733 Eigenvalues --- 0.07145 0.07239 0.07337 0.08024 0.15469 Eigenvalues --- 0.15687 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.16214 0.17340 Eigenvalues --- 0.19519 0.19783 0.22023 0.23348 0.25005 Eigenvalues --- 0.28177 0.30063 0.33224 0.33421 0.33558 Eigenvalues --- 0.33874 0.33985 0.34053 0.34092 0.34200 Eigenvalues --- 0.34333 0.34601 0.34966 0.36474 0.37052 Eigenvalues --- 0.38801 0.41225 0.51585 0.52297 RFO step: Lambda=-1.06876048D-03 EMin= 2.30449160D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.05906581 RMS(Int)= 0.00519614 Iteration 2 RMS(Cart)= 0.00671416 RMS(Int)= 0.00010374 Iteration 3 RMS(Cart)= 0.00012883 RMS(Int)= 0.00000809 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05846 -0.00010 0.00057 -0.00371 -0.00314 2.05533 R2 2.06032 0.00004 0.00062 -0.00355 -0.00294 2.05738 R3 2.05521 0.00002 0.00065 -0.00384 -0.00318 2.05202 R4 2.86457 0.00147 0.00128 -0.00296 -0.00168 2.86288 R5 2.06309 0.00033 0.00050 -0.00206 -0.00156 2.06153 R6 2.90065 0.00144 0.00159 -0.00458 -0.00299 2.89766 R7 2.68466 0.00002 0.00134 -0.00795 -0.00661 2.67805 R8 2.06710 0.00039 0.00047 -0.00171 -0.00124 2.06585 R9 2.79234 0.00192 0.00108 -0.00106 0.00002 2.79236 R10 2.74262 -0.00113 0.00158 -0.01237 -0.01079 2.73183 R11 2.04813 0.00002 0.00060 -0.00354 -0.00294 2.04520 R12 2.79687 0.00065 0.00113 -0.00493 -0.00380 2.79308 R13 2.06238 0.00000 0.00064 -0.00384 -0.00320 2.05918 R14 2.06076 0.00000 0.00070 -0.00414 -0.00345 2.05731 R15 2.07390 0.00008 0.00071 -0.00400 -0.00329 2.07061 R16 2.69923 -0.00120 0.00250 -0.01787 -0.01537 2.68385 R17 1.82953 -0.00012 0.00121 -0.00745 -0.00623 1.82330 R18 2.70266 -0.00307 0.00263 -0.02338 -0.02074 2.68191 R19 1.82086 -0.00025 0.00129 -0.00814 -0.00685 1.81401 A1 1.89474 -0.00022 -0.00011 -0.00096 -0.00106 1.89368 A2 1.90513 -0.00042 -0.00018 -0.00067 -0.00086 1.90427 A3 1.92415 0.00049 0.00027 0.00146 0.00172 1.92587 A4 1.89674 -0.00024 -0.00027 -0.00017 -0.00044 1.89630 A5 1.92842 -0.00013 0.00031 -0.00293 -0.00262 1.92580 A6 1.91421 0.00049 -0.00003 0.00322 0.00319 1.91740 A7 1.93431 -0.00016 -0.00012 -0.00228 -0.00241 1.93190 A8 1.93103 0.00022 0.00069 -0.00117 -0.00050 1.93053 A9 1.85028 0.00019 -0.00026 0.00580 0.00553 1.85581 A10 1.91638 -0.00024 0.00007 -0.00469 -0.00462 1.91176 A11 1.89322 -0.00019 -0.00048 -0.00064 -0.00112 1.89210 A12 1.93755 0.00018 0.00006 0.00336 0.00342 1.94097 A13 1.89757 -0.00055 -0.00006 -0.00634 -0.00641 1.89116 A14 1.96996 0.00035 0.00056 -0.00028 0.00026 1.97022 A15 1.83125 0.00038 -0.00026 0.00641 0.00614 1.83738 A16 1.94487 -0.00009 0.00008 -0.00385 -0.00378 1.94109 A17 1.87245 -0.00004 -0.00040 0.00143 0.00105 1.87350 A18 1.94181 -0.00005 0.00001 0.00314 0.00313 1.94494 A19 2.03798 -0.00034 -0.00016 0.00005 -0.00014 2.03784 A20 2.14330 0.00036 0.00042 -0.00049 -0.00009 2.14321 A21 2.08009 0.00001 -0.00035 0.00324 0.00287 2.08296 A22 1.94750 -0.00007 0.00026 -0.00213 -0.00187 1.94563 A23 1.94777 0.00046 0.00007 0.00250 0.00258 1.95035 A24 1.93364 0.00009 0.00030 -0.00140 -0.00110 1.93254 A25 1.89627 -0.00017 -0.00024 0.00066 0.00042 1.89670 A26 1.86445 -0.00010 -0.00020 0.00006 -0.00013 1.86432 A27 1.87057 -0.00024 -0.00024 0.00032 0.00008 1.87065 A28 1.89700 0.00669 0.00055 0.02189 0.02245 1.91945 A29 1.75708 0.00467 0.00033 0.02547 0.02579 1.78288 A30 1.87243 0.00623 0.00066 0.01948 0.02015 1.89257 A31 1.75307 0.00404 0.00030 0.02195 0.02224 1.77531 D1 -1.12143 -0.00001 -0.00015 0.00346 0.00331 -1.11812 D2 1.00864 -0.00027 0.00034 -0.00484 -0.00451 1.00413 D3 3.11085 0.00018 0.00064 0.00207 0.00271 3.11356 D4 3.06735 0.00003 -0.00039 0.00560 0.00521 3.07255 D5 -1.08577 -0.00023 0.00010 -0.00271 -0.00261 -1.08838 D6 1.01644 0.00023 0.00040 0.00420 0.00460 1.02104 D7 0.97681 0.00009 -0.00022 0.00560 0.00538 0.98218 D8 3.10688 -0.00017 0.00026 -0.00271 -0.00245 3.10443 D9 -1.07410 0.00029 0.00056 0.00420 0.00477 -1.06933 D10 1.01219 0.00025 -0.00135 0.03644 0.03509 1.04728 D11 -1.15506 0.00054 -0.00181 0.04629 0.04448 -1.11058 D12 3.01090 0.00015 -0.00196 0.03840 0.03643 3.04733 D13 -3.13044 0.00004 -0.00099 0.02960 0.02862 -3.10182 D14 0.98549 0.00033 -0.00145 0.03945 0.03801 1.02350 D15 -1.13173 -0.00006 -0.00160 0.03156 0.02996 -1.10177 D16 -1.03713 -0.00023 -0.00151 0.02789 0.02639 -1.01074 D17 3.07881 0.00005 -0.00196 0.03774 0.03578 3.11459 D18 0.96158 -0.00033 -0.00212 0.02985 0.02773 0.98931 D19 2.66085 -0.00005 -0.00056 0.01184 0.01127 2.67211 D20 0.58268 0.00013 -0.00004 0.01171 0.01167 0.59435 D21 -1.52437 0.00044 0.00015 0.01584 0.01600 -1.50838 D22 -0.88544 -0.00036 -0.00015 -0.00216 -0.00232 -0.88776 D23 2.48123 -0.00051 0.00031 -0.01683 -0.01651 2.46471 D24 -3.02649 0.00018 -0.00055 0.00926 0.00870 -3.01779 D25 0.34017 0.00003 -0.00008 -0.00541 -0.00549 0.33469 D26 1.16785 0.00033 -0.00011 0.00793 0.00781 1.17566 D27 -1.74867 0.00017 0.00036 -0.00674 -0.00638 -1.75505 D28 -2.97001 0.00052 0.00036 0.01839 0.01876 -2.95125 D29 -0.95380 0.00006 -0.00001 0.01483 0.01483 -0.93898 D30 1.17757 -0.00011 -0.00016 0.01292 0.01275 1.19032 D31 -0.57483 0.00008 -0.00019 0.00409 0.00391 -0.57092 D32 -2.70006 0.00002 -0.00012 0.00297 0.00286 -2.69719 D33 1.50021 -0.00004 -0.00006 0.00186 0.00180 1.50201 D34 2.79702 -0.00004 0.00026 -0.01050 -0.01025 2.78677 D35 0.67179 -0.00009 0.00033 -0.01162 -0.01130 0.66049 D36 -1.41113 -0.00016 0.00039 -0.01274 -0.01236 -1.42348 D37 1.22363 0.00189 0.00469 0.21886 0.22355 1.44718 D38 1.77370 0.00019 0.00472 -0.00458 0.00015 1.77384 Item Value Threshold Converged? Maximum Force 0.006690 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.361116 0.001800 NO RMS Displacement 0.063453 0.001200 NO Predicted change in Energy=-5.790132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.137979 -2.718163 0.187883 2 6 0 -0.960086 -2.164311 -0.259700 3 1 0 -0.854495 -2.204283 -1.342551 4 1 0 -1.898341 -2.636701 0.015380 5 6 0 -0.948308 -0.726617 0.217829 6 1 0 -1.123556 -0.676290 1.293400 7 6 0 0.390866 -0.058135 -0.115318 8 1 0 0.527723 -0.083010 -1.199636 9 6 0 1.534051 -0.682436 0.582414 10 1 0 1.439235 -0.813422 1.652538 11 6 0 2.851611 -0.879983 -0.057578 12 1 0 2.751691 -1.070734 -1.125761 13 1 0 3.399767 -1.705079 0.394055 14 1 0 3.472185 0.016916 0.047607 15 8 0 -2.022660 -0.078953 -0.441454 16 8 0 -2.484907 1.012439 0.341013 17 1 0 -1.864132 1.711228 0.101700 18 8 0 0.230788 1.326744 0.267179 19 8 0 1.332544 2.062968 -0.241009 20 1 0 0.946630 2.483579 -1.012778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087631 0.000000 3 H 1.766267 1.088721 0.000000 4 H 1.770669 1.085884 1.766516 0.000000 5 C 2.150299 1.514971 2.151066 2.142888 0.000000 6 H 2.522455 2.157093 3.058660 2.465125 1.090916 7 C 2.728984 2.506370 2.768208 3.450587 1.533376 8 H 3.051622 2.725595 2.535893 3.726042 2.145252 9 C 2.663742 3.020898 3.424422 3.990237 2.509378 10 H 2.874170 3.352356 4.020728 4.140537 2.786805 11 C 3.518068 4.027330 4.140067 5.064921 3.812972 12 H 3.576293 3.965256 3.786358 5.037584 3.951410 13 H 3.685714 4.432449 4.622094 5.392704 4.460291 14 H 4.531404 4.949466 5.058303 5.990432 4.485820 15 O 3.303561 2.347513 2.587202 2.601197 1.417164 16 O 4.410092 3.574588 3.979941 3.710299 2.323925 17 H 4.754632 3.995961 4.293769 4.348920 2.606780 18 O 4.062456 3.726023 4.029544 4.506161 2.368331 19 O 5.020518 4.808990 4.919956 5.708874 3.632437 20 H 5.447576 5.079918 5.032778 5.947120 3.925626 6 7 8 9 10 6 H 0.000000 7 C 2.158721 0.000000 8 H 3.048595 1.093203 0.000000 9 C 2.751075 1.477651 2.132535 0.000000 10 H 2.591463 2.189714 3.082085 1.082272 0.000000 11 C 4.203402 2.595002 2.709228 1.478032 2.218949 12 H 4.585353 2.760407 2.434561 2.133374 3.083455 13 H 4.725218 3.467762 3.663276 2.135924 2.494497 14 H 4.811796 3.086536 3.199290 2.128727 2.719955 15 O 2.043261 2.435550 2.660698 3.750025 4.112051 16 O 2.368992 3.102328 3.556620 4.368398 4.522472 17 H 2.769267 2.874501 3.260941 4.184299 4.437475 18 O 2.626694 1.445621 2.055997 2.415507 2.821325 19 O 3.986273 2.324142 2.484336 2.873303 3.445362 20 H 4.425934 2.752203 2.607255 3.593515 4.268112 11 12 13 14 15 11 C 0.000000 12 H 1.089672 0.000000 13 H 1.088683 1.769813 0.000000 14 H 1.095721 1.754676 1.757993 0.000000 15 O 4.954547 4.924056 5.722331 5.517400 0.000000 16 O 5.676140 5.823486 6.482060 6.046826 1.420234 17 H 5.383119 5.527367 6.282137 5.599098 1.877470 18 O 3.441486 3.747417 4.387537 3.502930 2.748849 19 O 3.316952 3.552021 4.344525 2.974507 3.985649 20 H 3.981823 3.988001 5.053902 3.686092 3.963542 16 17 18 19 20 16 O 0.000000 17 H 0.964851 0.000000 18 O 2.734819 2.136328 0.000000 19 O 4.001911 3.234178 1.419207 0.000000 20 H 3.971454 3.120732 1.867883 0.959933 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 0.078692 2.716916 0.199107 2 6 0 0.916158 2.185246 -0.246898 3 1 0 0.816617 2.230459 -1.330117 4 1 0 1.841531 2.677065 0.037609 5 6 0 0.934355 0.744312 0.220558 6 1 0 1.103818 0.690396 1.296882 7 6 0 -0.386945 0.047677 -0.126007 8 1 0 -0.517387 0.077090 -1.211002 9 6 0 -1.548619 0.640641 0.568515 10 1 0 -1.463695 0.766181 1.640122 11 6 0 -2.866242 0.812455 -0.078731 12 1 0 -2.763888 1.013012 -1.144886 13 1 0 -3.436092 1.621544 0.375005 14 1 0 -3.466707 -0.099161 0.016151 15 8 0 2.027506 0.126142 -0.436131 16 8 0 2.509682 -0.959882 0.341765 17 1 0 1.906672 -1.671007 0.093539 18 8 0 -0.197545 -1.335843 0.247917 19 8 0 -1.278817 -2.093517 -0.272591 20 1 0 -0.878404 -2.499689 -1.044708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0513097 1.2344209 0.8282360 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 503.7806969506 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 = 503.7694043841 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000970 0.000274 -0.008988 Ang= 1.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 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) = -497.835243604 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000526142 -0.000363265 0.000372257 2 6 -0.000807854 0.000013010 -0.000227521 3 1 0.000109395 -0.000374399 -0.001199849 4 1 -0.001036160 -0.000677334 0.000099386 5 6 0.001025360 0.001262061 0.001073335 6 1 -0.000192929 0.000253469 0.001115757 7 6 -0.000298757 0.002003200 0.000651099 8 1 0.000210661 -0.000393944 -0.001373135 9 6 0.000586354 -0.000463281 0.000329124 10 1 -0.000100453 -0.000145943 0.001081179 11 6 0.000063091 -0.000121392 0.000161253 12 1 0.000094776 -0.000254293 -0.001158350 13 1 0.000824693 -0.000826315 0.000391030 14 1 0.000967385 0.000937461 -0.000086400 15 8 -0.001603848 -0.000093292 -0.001689154 16 8 -0.002018590 -0.000659446 -0.000170643 17 1 0.001891589 -0.000808745 0.001404449 18 8 -0.002700329 0.000180988 -0.000044393 19 8 0.003326149 -0.000759922 0.001902118 20 1 -0.000866675 0.001291382 -0.002631538 ------------------------------------------------------------------- Cartesian Forces: Max 0.003326149 RMS 0.001087134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004306251 RMS 0.001096625 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= 2.83D-04 DEPred=-5.79D-04 R=-4.88D-01 Trust test=-4.88D-01 RLast= 2.57D-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 -0.63021. Iteration 1 RMS(Cart)= 0.03952605 RMS(Int)= 0.00203351 Iteration 2 RMS(Cart)= 0.00197798 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 0.00074 0.00198 0.00000 0.00198 2.05730 R2 2.05738 0.00122 0.00185 0.00000 0.00185 2.05924 R3 2.05202 0.00122 0.00201 0.00000 0.00201 2.05403 R4 2.86288 0.00164 0.00106 0.00000 0.00106 2.86394 R5 2.06153 0.00114 0.00098 0.00000 0.00098 2.06251 R6 2.89766 0.00264 0.00189 0.00000 0.00189 2.89955 R7 2.67805 0.00081 0.00416 0.00000 0.00416 2.68222 R8 2.06585 0.00140 0.00078 0.00000 0.00078 2.06664 R9 2.79236 0.00259 -0.00001 0.00000 -0.00001 2.79234 R10 2.73183 0.00050 0.00680 0.00000 0.00680 2.73863 R11 2.04520 0.00110 0.00185 0.00000 0.00185 2.04705 R12 2.79308 0.00207 0.00239 0.00000 0.00239 2.79547 R13 2.05918 0.00117 0.00202 0.00000 0.00202 2.06120 R14 2.05731 0.00120 0.00217 0.00000 0.00217 2.05948 R15 2.07061 0.00131 0.00207 0.00000 0.00207 2.07269 R16 2.68385 -0.00041 0.00969 0.00000 0.00969 2.69354 R17 1.82330 0.00028 0.00393 0.00000 0.00393 1.82723 R18 2.68191 0.00245 0.01307 0.00000 0.01307 2.69498 R19 1.81401 0.00303 0.00431 0.00000 0.00431 1.81833 A1 1.89368 -0.00013 0.00067 0.00000 0.00067 1.89434 A2 1.90427 -0.00007 0.00054 0.00000 0.00054 1.90482 A3 1.92587 -0.00018 -0.00109 0.00000 -0.00109 1.92479 A4 1.89630 -0.00032 0.00028 0.00000 0.00028 1.89658 A5 1.92580 0.00045 0.00165 0.00000 0.00165 1.92745 A6 1.91740 0.00025 -0.00201 0.00000 -0.00201 1.91539 A7 1.93190 0.00008 0.00152 0.00000 0.00152 1.93342 A8 1.93053 0.00020 0.00031 0.00000 0.00032 1.93085 A9 1.85581 -0.00070 -0.00349 0.00000 -0.00349 1.85232 A10 1.91176 0.00012 0.00291 0.00000 0.00291 1.91467 A11 1.89210 -0.00023 0.00070 0.00000 0.00070 1.89280 A12 1.94097 0.00051 -0.00215 0.00000 -0.00215 1.93882 A13 1.89116 -0.00023 0.00404 0.00000 0.00404 1.89520 A14 1.97022 -0.00007 -0.00016 0.00000 -0.00016 1.97006 A15 1.83738 0.00105 -0.00387 0.00000 -0.00387 1.83352 A16 1.94109 -0.00004 0.00239 0.00000 0.00239 1.94347 A17 1.87350 -0.00044 -0.00066 0.00000 -0.00066 1.87283 A18 1.94494 -0.00024 -0.00197 0.00000 -0.00197 1.94297 A19 2.03784 -0.00019 0.00009 0.00000 0.00010 2.03793 A20 2.14321 0.00035 0.00006 0.00000 0.00006 2.14328 A21 2.08296 -0.00016 -0.00181 0.00000 -0.00180 2.08115 A22 1.94563 0.00015 0.00118 0.00000 0.00118 1.94681 A23 1.95035 0.00023 -0.00162 0.00000 -0.00162 1.94872 A24 1.93254 0.00038 0.00069 0.00000 0.00069 1.93323 A25 1.89670 -0.00023 -0.00027 0.00000 -0.00027 1.89643 A26 1.86432 -0.00028 0.00008 0.00000 0.00008 1.86440 A27 1.87065 -0.00030 -0.00005 0.00000 -0.00005 1.87060 A28 1.91945 -0.00392 -0.01415 0.00000 -0.01415 1.90530 A29 1.78288 -0.00098 -0.01626 0.00000 -0.01626 1.76662 A30 1.89257 -0.00227 -0.01270 0.00000 -0.01270 1.87988 A31 1.77531 0.00060 -0.01402 0.00000 -0.01402 1.76130 D1 -1.11812 -0.00027 -0.00209 0.00000 -0.00209 -1.12020 D2 1.00413 0.00008 0.00284 0.00000 0.00284 1.00698 D3 3.11356 0.00037 -0.00171 0.00000 -0.00171 3.11185 D4 3.07255 -0.00027 -0.00328 0.00000 -0.00328 3.06927 D5 -1.08838 0.00007 0.00165 0.00000 0.00165 -1.08673 D6 1.02104 0.00037 -0.00290 0.00000 -0.00290 1.01814 D7 0.98218 -0.00031 -0.00339 0.00000 -0.00339 0.97880 D8 3.10443 0.00003 0.00154 0.00000 0.00154 3.10598 D9 -1.06933 0.00033 -0.00301 0.00000 -0.00301 -1.07233 D10 1.04728 -0.00070 -0.02211 0.00000 -0.02212 1.02516 D11 -1.11058 -0.00044 -0.02803 0.00000 -0.02803 -1.13861 D12 3.04733 -0.00080 -0.02296 0.00000 -0.02296 3.02437 D13 -3.10182 -0.00039 -0.01804 0.00000 -0.01804 -3.11986 D14 1.02350 -0.00013 -0.02395 0.00000 -0.02395 0.99955 D15 -1.10177 -0.00049 -0.01888 0.00000 -0.01888 -1.12065 D16 -1.01074 -0.00028 -0.01663 0.00000 -0.01663 -1.02737 D17 3.11459 -0.00002 -0.02255 0.00000 -0.02255 3.09204 D18 0.98931 -0.00038 -0.01747 0.00000 -0.01747 0.97184 D19 2.67211 -0.00168 -0.00710 0.00000 -0.00710 2.66502 D20 0.59435 -0.00128 -0.00736 0.00000 -0.00736 0.58699 D21 -1.50838 -0.00159 -0.01008 0.00000 -0.01008 -1.51846 D22 -0.88776 -0.00052 0.00146 0.00000 0.00146 -0.88630 D23 2.46471 -0.00050 0.01041 0.00000 0.01040 2.47512 D24 -3.01779 -0.00015 -0.00548 0.00000 -0.00548 -3.02327 D25 0.33469 -0.00013 0.00346 0.00000 0.00346 0.33814 D26 1.17566 0.00060 -0.00492 0.00000 -0.00492 1.17074 D27 -1.75505 0.00062 0.00402 0.00000 0.00402 -1.75103 D28 -2.95125 -0.00054 -0.01182 0.00000 -0.01182 -2.96308 D29 -0.93898 -0.00051 -0.00934 0.00000 -0.00934 -0.94832 D30 1.19032 -0.00099 -0.00804 0.00000 -0.00804 1.18229 D31 -0.57092 -0.00007 -0.00246 0.00000 -0.00247 -0.57338 D32 -2.69719 -0.00005 -0.00180 0.00000 -0.00181 -2.69900 D33 1.50201 -0.00007 -0.00114 0.00000 -0.00114 1.50088 D34 2.78677 -0.00005 0.00646 0.00000 0.00646 2.79323 D35 0.66049 -0.00003 0.00712 0.00000 0.00712 0.66761 D36 -1.42348 -0.00005 0.00779 0.00000 0.00779 -1.41569 D37 1.44718 -0.00431 -0.14088 0.00000 -0.14088 1.30630 D38 1.77384 -0.00041 -0.00009 0.00000 -0.00009 1.77375 Item Value Threshold Converged? Maximum Force 0.004306 0.000450 NO RMS Force 0.001097 0.000300 NO Maximum Displacement 0.226398 0.001800 NO RMS Displacement 0.039967 0.001200 NO Predicted change in Energy=-1.201215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.151900 -2.723026 0.165034 2 6 0 -0.974490 -2.163251 -0.276797 3 1 0 -0.875000 -2.199295 -1.361348 4 1 0 -1.914762 -2.631848 0.002049 5 6 0 -0.953933 -0.727847 0.209036 6 1 0 -1.126331 -0.681035 1.285753 7 6 0 0.386087 -0.061604 -0.129738 8 1 0 0.529815 -0.098818 -1.213230 9 6 0 1.527067 -0.669833 0.585562 10 1 0 1.426277 -0.782567 1.658207 11 6 0 2.853397 -0.864316 -0.040018 12 1 0 2.766415 -1.069810 -1.107688 13 1 0 3.403210 -1.680395 0.428441 14 1 0 3.466967 0.039269 0.060368 15 8 0 -2.029525 -0.074076 -0.446930 16 8 0 -2.481415 1.009459 0.361402 17 1 0 -1.775804 1.655597 0.221505 18 8 0 0.217055 1.330707 0.235140 19 8 0 1.337192 2.051682 -0.274093 20 1 0 0.952305 2.456762 -1.057440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088677 0.000000 3 H 1.768335 1.089701 0.000000 4 H 1.772727 1.086946 1.768349 0.000000 5 C 2.150798 1.515533 2.153484 2.142721 0.000000 6 H 2.524926 2.159070 3.061931 2.464790 1.091435 7 C 2.731206 2.507930 2.770727 3.452163 1.534374 8 H 3.041515 2.720611 2.531294 3.724125 2.149425 9 C 2.685400 3.038379 3.449585 4.004520 2.510080 10 H 2.913003 3.378492 4.052247 4.162361 2.787201 11 C 3.539584 4.049199 4.174808 5.085399 3.817907 12 H 3.587409 3.985016 3.820991 5.058151 3.961274 13 H 3.714198 4.460355 4.666442 5.419216 4.465444 14 H 4.553836 4.969035 5.087742 6.008434 4.489424 15 O 3.304075 2.346635 2.585661 2.599413 1.419368 16 O 4.404162 3.569903 3.980520 3.702614 2.318329 17 H 4.670395 3.933701 4.263457 4.295306 2.521197 18 O 4.071092 3.726875 4.025205 4.505643 2.368447 19 O 5.020763 4.807238 4.913931 5.708495 3.634343 20 H 5.435431 5.066207 5.011015 5.936038 3.921663 6 7 8 9 10 6 H 0.000000 7 C 2.162109 0.000000 8 H 3.053967 1.093617 0.000000 9 C 2.744252 1.477645 2.134531 0.000000 10 H 2.581635 2.190554 3.084851 1.083252 0.000000 11 C 4.198749 2.596154 2.713198 1.479298 2.219757 12 H 4.586194 2.763843 2.440562 2.136132 3.086851 13 H 4.717039 3.469162 3.667815 2.136781 2.495333 14 H 4.808201 3.088387 3.204369 2.131165 2.718992 15 O 2.046056 2.436380 2.671713 3.751042 4.108056 16 O 2.355514 3.100155 3.574248 4.351804 4.490336 17 H 2.648450 2.783150 3.233004 4.055752 4.273415 18 O 2.637343 1.449219 2.058916 2.416835 2.820153 19 O 3.996224 2.321942 2.481629 2.860368 3.431426 20 H 4.433627 2.742882 2.594948 3.578464 4.253544 11 12 13 14 15 11 C 0.000000 12 H 1.090739 0.000000 13 H 1.089832 1.771444 0.000000 14 H 1.096819 1.756469 1.759769 0.000000 15 O 4.963162 4.942582 5.732464 5.521016 0.000000 16 O 5.668543 5.832778 6.470597 6.034495 1.425361 17 H 5.277107 5.461351 6.163916 5.488637 1.871617 18 O 3.441531 3.750321 4.388130 3.501469 2.736011 19 O 3.294952 3.532884 4.323238 2.949171 3.985411 20 H 3.959653 3.966136 5.032976 3.662962 3.958431 16 17 18 19 20 16 O 0.000000 17 H 0.966929 0.000000 18 O 2.720456 2.019214 0.000000 19 O 4.008970 3.176987 1.426124 0.000000 20 H 3.987258 3.117715 1.865303 0.962216 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 0.120920 2.722540 0.175654 2 6 0 0.952075 2.174230 -0.264521 3 1 0 0.857611 2.214071 -1.349388 4 1 0 1.885506 2.652279 0.021183 5 6 0 0.945542 0.736488 0.214745 6 1 0 1.113070 0.686750 1.292099 7 6 0 -0.385040 0.056506 -0.133796 8 1 0 -0.523757 0.097006 -1.217824 9 6 0 -1.536486 0.648380 0.578448 10 1 0 -1.442368 0.757374 1.652084 11 6 0 -2.861807 0.830522 -0.052955 12 1 0 -2.771841 1.041857 -1.119237 13 1 0 -3.423279 1.638116 0.416379 14 1 0 -3.465474 -0.080471 0.040262 15 8 0 2.031829 0.098058 -0.438702 16 8 0 2.492056 -0.983905 0.367027 17 1 0 1.794608 -1.637430 0.220658 18 8 0 -0.201888 -1.335426 0.225670 19 8 0 -1.311122 -2.066843 -0.292461 20 1 0 -0.917698 -2.463923 -1.075663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0600224 1.2313441 0.8301823 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 503.8773966277 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 = 503.8661042988 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000350 0.000082 -0.003293 Ang= 0.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000617 -0.000194 0.005696 Ang= -0.66 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835721841 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000053677 -0.000317853 -0.000000571 2 6 -0.000171357 -0.000613751 0.000398401 3 1 0.000041023 -0.000175859 -0.000471416 4 1 -0.000328763 -0.000462815 -0.000086366 5 6 -0.000484109 -0.000608643 -0.002028988 6 1 -0.000128142 0.000194472 0.000590774 7 6 -0.001776354 0.002332997 0.002119938 8 1 -0.000030027 -0.000279032 -0.000763972 9 6 0.001149036 -0.000335975 0.000329303 10 1 -0.000183590 -0.000154576 0.000385177 11 6 0.000138459 -0.000385933 0.000173474 12 1 0.000062945 -0.000105633 -0.000424311 13 1 0.000478430 -0.000243063 0.000049357 14 1 0.000431144 0.000362842 -0.000093464 15 8 -0.000686106 0.001143073 0.002500459 16 8 0.000431345 -0.001140359 -0.002459527 17 1 -0.000250254 0.000687128 0.001174193 18 8 0.002972772 -0.000628809 -0.001535238 19 8 -0.002706945 -0.000310539 0.001253441 20 1 0.000986813 0.001042330 -0.001110662 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972772 RMS 0.001034796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002965944 RMS 0.000749507 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 --- 0.00249 0.00397 0.00574 0.00807 0.00887 Eigenvalues --- 0.00927 0.00968 0.01136 0.02261 0.04410 Eigenvalues --- 0.04633 0.04993 0.05572 0.05675 0.05726 Eigenvalues --- 0.07143 0.07233 0.07338 0.08018 0.13674 Eigenvalues --- 0.15684 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16133 0.16203 0.17361 Eigenvalues --- 0.19574 0.19804 0.22079 0.24038 0.25710 Eigenvalues --- 0.27924 0.29800 0.33229 0.33440 0.33590 Eigenvalues --- 0.33896 0.33986 0.34051 0.34095 0.34227 Eigenvalues --- 0.34328 0.34636 0.35030 0.36393 0.36735 Eigenvalues --- 0.38957 0.40972 0.51647 0.52409 RFO step: Lambda=-5.04137757D-04 EMin= 2.48989295D-03 Quartic linear search produced a step of -0.00294. Iteration 1 RMS(Cart)= 0.03538820 RMS(Int)= 0.00081353 Iteration 2 RMS(Cart)= 0.00077400 RMS(Int)= 0.00001447 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05730 0.00020 0.00000 -0.00119 -0.00119 2.05611 R2 2.05924 0.00048 0.00000 -0.00032 -0.00031 2.05892 R3 2.05403 0.00046 0.00000 -0.00051 -0.00051 2.05352 R4 2.86394 0.00154 0.00000 0.00371 0.00371 2.86766 R5 2.06251 0.00061 0.00000 0.00079 0.00079 2.06331 R6 2.89955 0.00181 0.00000 0.00426 0.00426 2.90381 R7 2.68222 0.00014 0.00001 -0.00349 -0.00348 2.67874 R8 2.06664 0.00076 0.00000 0.00141 0.00141 2.06805 R9 2.79234 0.00216 0.00000 0.00583 0.00583 2.79818 R10 2.73863 -0.00040 0.00001 -0.00706 -0.00705 2.73158 R11 2.04705 0.00041 0.00000 -0.00052 -0.00052 2.04653 R12 2.79547 0.00117 0.00000 0.00109 0.00110 2.79657 R13 2.06120 0.00043 0.00000 -0.00059 -0.00059 2.06061 R14 2.05948 0.00044 0.00000 -0.00070 -0.00069 2.05879 R15 2.07269 0.00053 0.00000 -0.00034 -0.00033 2.07235 R16 2.69354 -0.00113 0.00002 -0.01157 -0.01155 2.68199 R17 1.82723 0.00011 0.00001 -0.00340 -0.00339 1.82384 R18 2.69498 -0.00103 0.00002 -0.01395 -0.01393 2.68106 R19 1.81833 0.00095 0.00001 -0.00211 -0.00210 1.81622 A1 1.89434 -0.00019 0.00000 -0.00180 -0.00180 1.89255 A2 1.90482 -0.00029 0.00000 -0.00181 -0.00181 1.90300 A3 1.92479 0.00025 0.00000 0.00232 0.00232 1.92711 A4 1.89658 -0.00027 0.00000 -0.00193 -0.00193 1.89465 A5 1.92745 0.00009 0.00000 -0.00099 -0.00099 1.92647 A6 1.91539 0.00040 0.00000 0.00406 0.00405 1.91944 A7 1.93342 -0.00011 0.00000 -0.00201 -0.00200 1.93141 A8 1.93085 0.00031 0.00000 0.00272 0.00271 1.93355 A9 1.85232 0.00004 -0.00001 0.00448 0.00446 1.85678 A10 1.91467 -0.00007 0.00001 -0.00300 -0.00300 1.91167 A11 1.89280 -0.00020 0.00000 -0.00511 -0.00510 1.88770 A12 1.93882 0.00001 0.00000 0.00300 0.00298 1.94179 A13 1.89520 -0.00044 0.00001 -0.00878 -0.00877 1.88643 A14 1.97006 0.00024 0.00000 0.00320 0.00314 1.97320 A15 1.83352 0.00057 -0.00001 0.00949 0.00944 1.84296 A16 1.94347 -0.00008 0.00000 -0.00563 -0.00563 1.93784 A17 1.87283 -0.00022 0.00000 -0.00294 -0.00290 1.86993 A18 1.94297 -0.00006 0.00000 0.00492 0.00486 1.94783 A19 2.03793 -0.00028 0.00000 -0.00098 -0.00101 2.03692 A20 2.14328 0.00035 0.00000 0.00161 0.00158 2.14486 A21 2.08115 -0.00005 0.00000 0.00203 0.00200 2.08315 A22 1.94681 0.00001 0.00000 -0.00106 -0.00106 1.94575 A23 1.94872 0.00037 0.00000 0.00366 0.00365 1.95238 A24 1.93323 0.00019 0.00000 0.00047 0.00047 1.93370 A25 1.89643 -0.00019 0.00000 -0.00074 -0.00074 1.89569 A26 1.86440 -0.00017 0.00000 -0.00134 -0.00134 1.86307 A27 1.87060 -0.00026 0.00000 -0.00123 -0.00124 1.86936 A28 1.90530 0.00219 -0.00002 0.01909 0.01906 1.92436 A29 1.76662 0.00232 -0.00003 0.02646 0.02643 1.79306 A30 1.87988 0.00297 -0.00002 0.02097 0.02094 1.90082 A31 1.76130 0.00281 -0.00002 0.02781 0.02779 1.78908 D1 -1.12020 -0.00010 0.00000 0.00497 0.00497 -1.11524 D2 1.00698 -0.00005 0.00000 0.00165 0.00165 1.00863 D3 3.11185 0.00016 0.00000 0.00952 0.00952 3.12137 D4 3.06927 -0.00008 -0.00001 0.00636 0.00635 3.07562 D5 -1.08673 -0.00003 0.00000 0.00304 0.00304 -1.08370 D6 1.01814 0.00018 -0.00001 0.01090 0.01090 1.02905 D7 0.97880 -0.00006 -0.00001 0.00679 0.00679 0.98558 D8 3.10598 0.00000 0.00000 0.00347 0.00347 3.10945 D9 -1.07233 0.00021 -0.00001 0.01134 0.01134 -1.06100 D10 1.02516 -0.00009 -0.00004 -0.03370 -0.03372 0.99144 D11 -1.13861 0.00017 -0.00005 -0.02220 -0.02224 -1.16085 D12 3.02437 -0.00027 -0.00004 -0.03634 -0.03640 2.98797 D13 -3.11986 -0.00007 -0.00003 -0.03645 -0.03647 3.12685 D14 0.99955 0.00019 -0.00004 -0.02495 -0.02499 0.97456 D15 -1.12065 -0.00024 -0.00003 -0.03909 -0.03915 -1.15980 D16 -1.02737 -0.00035 -0.00003 -0.04286 -0.04288 -1.07025 D17 3.09204 -0.00009 -0.00004 -0.03137 -0.03140 3.06064 D18 0.97184 -0.00052 -0.00003 -0.04551 -0.04556 0.92628 D19 2.66502 -0.00067 -0.00001 -0.03322 -0.03324 2.63177 D20 0.58699 -0.00046 -0.00001 -0.03065 -0.03066 0.55633 D21 -1.51846 -0.00026 -0.00002 -0.02549 -0.02550 -1.54396 D22 -0.88630 -0.00041 0.00000 -0.00645 -0.00646 -0.89276 D23 2.47512 -0.00050 0.00002 -0.02053 -0.02051 2.45461 D24 -3.02327 0.00005 -0.00001 0.00692 0.00690 -3.01637 D25 0.33814 -0.00004 0.00001 -0.00716 -0.00715 0.33100 D26 1.17074 0.00043 -0.00001 0.01112 0.01111 1.18185 D27 -1.75103 0.00034 0.00001 -0.00296 -0.00294 -1.75397 D28 -2.96308 0.00016 -0.00002 -0.00464 -0.00463 -2.96771 D29 -0.94832 -0.00017 -0.00002 -0.01146 -0.01147 -0.95979 D30 1.18229 -0.00045 -0.00001 -0.01734 -0.01738 1.16491 D31 -0.57338 0.00002 0.00000 0.00139 0.00139 -0.57200 D32 -2.69900 0.00000 0.00000 0.00049 0.00049 -2.69851 D33 1.50088 -0.00005 0.00000 -0.00068 -0.00067 1.50020 D34 2.79323 -0.00004 0.00001 -0.01266 -0.01265 2.78058 D35 0.66761 -0.00007 0.00001 -0.01356 -0.01355 0.65407 D36 -1.41569 -0.00012 0.00001 -0.01472 -0.01471 -1.43041 D37 1.30630 -0.00096 -0.00024 -0.05226 -0.05251 1.25379 D38 1.77375 -0.00006 0.00000 -0.01518 -0.01518 1.75858 Item Value Threshold Converged? Maximum Force 0.002966 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.204971 0.001800 NO RMS Displacement 0.035439 0.001200 NO Predicted change in Energy=-2.578381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.159152 -2.728327 0.138723 2 6 0 -0.978508 -2.159958 -0.296543 3 1 0 -0.878316 -2.186557 -1.381134 4 1 0 -1.919716 -2.630092 -0.024580 5 6 0 -0.951893 -0.726797 0.201597 6 1 0 -1.118744 -0.690602 1.280019 7 6 0 0.390393 -0.057959 -0.133291 8 1 0 0.540599 -0.120780 -1.215476 9 6 0 1.532867 -0.652730 0.597163 10 1 0 1.427436 -0.748502 1.670732 11 6 0 2.858461 -0.869890 -0.023871 12 1 0 2.768870 -1.102169 -1.085497 13 1 0 3.407654 -1.674966 0.463135 14 1 0 3.476067 0.033208 0.050961 15 8 0 -2.030165 -0.062161 -0.434776 16 8 0 -2.514184 0.988255 0.387793 17 1 0 -1.809830 1.645542 0.329971 18 8 0 0.219996 1.339950 0.192678 19 8 0 1.333702 2.066470 -0.301986 20 1 0 0.987089 2.453821 -1.110404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088046 0.000000 3 H 1.766545 1.089534 0.000000 4 H 1.770849 1.086676 1.766771 0.000000 5 C 2.153721 1.517498 2.154379 2.147178 0.000000 6 H 2.525015 2.159681 3.062258 2.470862 1.091854 7 C 2.739865 2.513750 2.774466 3.458944 1.536628 8 H 3.020399 2.703769 2.511612 3.710530 2.145433 9 C 2.716836 3.062261 3.475642 4.027015 2.517139 10 H 2.963785 3.413348 4.086365 4.197367 2.796433 11 C 3.547705 4.057210 4.187992 5.092081 3.819700 12 H 3.566009 3.972934 3.816447 5.044099 3.954945 13 H 3.733218 4.477806 4.693889 5.434244 4.469125 14 H 4.566026 4.977346 5.093025 6.017753 4.495234 15 O 3.307270 2.350711 2.595267 2.602832 1.417527 16 O 4.406948 3.569013 3.985548 3.689970 2.327407 17 H 4.678894 3.945307 4.298905 4.291717 2.525971 18 O 4.086263 3.731635 4.014900 4.515175 2.375888 19 O 5.041123 4.817575 4.913840 5.720086 3.644157 20 H 5.452416 5.080638 5.008606 5.956064 3.949344 6 7 8 9 10 6 H 0.000000 7 C 2.162216 0.000000 8 H 3.050510 1.094364 0.000000 9 C 2.738388 1.480731 2.133829 0.000000 10 H 2.576634 2.192443 3.083944 1.082976 0.000000 11 C 4.189324 2.600494 2.711747 1.479879 2.221316 12 H 4.569311 2.766627 2.438281 2.135660 3.085664 13 H 4.703675 3.474810 3.667865 2.139570 2.497577 14 H 4.811110 3.092515 3.200710 2.131872 2.726100 15 O 2.041115 2.439264 2.687333 3.756177 4.105999 16 O 2.358364 3.130919 3.623827 4.372103 4.494288 17 H 2.614911 2.820905 3.321568 4.065350 4.243698 18 O 2.664147 1.445489 2.054121 2.420333 2.829167 19 O 4.014807 2.330555 2.499507 2.870921 3.438672 20 H 4.476164 2.760404 2.615140 3.586686 4.264210 11 12 13 14 15 11 C 0.000000 12 H 1.090427 0.000000 13 H 1.089465 1.770424 0.000000 14 H 1.096642 1.755205 1.758530 0.000000 15 O 4.971915 4.953362 5.742584 5.528438 0.000000 16 O 5.699779 5.869507 6.493581 6.075251 1.419248 17 H 5.314654 5.524307 6.185924 5.533369 1.884048 18 O 3.448447 3.754256 4.395911 3.511361 2.724488 19 O 3.320309 3.565652 4.345692 2.974636 3.983001 20 H 3.966062 3.977490 5.038060 3.661031 3.986283 16 17 18 19 20 16 O 0.000000 17 H 0.965135 0.000000 18 O 2.763603 2.057287 0.000000 19 O 4.055190 3.233935 1.418754 0.000000 20 H 4.080611 3.248191 1.878074 0.961104 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 0.131853 2.731011 0.142624 2 6 0 0.957249 2.170845 -0.291864 3 1 0 0.858592 2.197615 -1.376592 4 1 0 1.893531 2.649557 -0.017870 5 6 0 0.943339 0.736984 0.204776 6 1 0 1.108753 0.701254 1.283436 7 6 0 -0.392024 0.055859 -0.133007 8 1 0 -0.541039 0.118375 -1.215374 9 6 0 -1.541257 0.639073 0.596162 10 1 0 -1.438498 0.734729 1.670000 11 6 0 -2.867820 0.844358 -0.026841 12 1 0 -2.778681 1.078565 -1.088081 13 1 0 -3.425384 1.643715 0.460073 14 1 0 -3.476999 -0.064603 0.046054 15 8 0 2.028878 0.083206 -0.430488 16 8 0 2.521435 -0.963443 0.391813 17 1 0 1.823410 -1.627287 0.332161 18 8 0 -0.208980 -1.340715 0.191824 19 8 0 -1.314967 -2.077200 -0.305415 20 1 0 -0.963388 -2.460430 -1.113652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0530346 1.2191506 0.8252616 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 502.9588871743 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 = 502.9476324123 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000282 -0.000695 0.000065 Ang= 0.09 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) = -497.835669878 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000592696 -0.000212860 0.000337215 2 6 0.000173066 0.000637421 -0.000166319 3 1 0.000001692 -0.000085887 -0.000645242 4 1 -0.000561563 -0.000029580 0.000276785 5 6 -0.000259862 0.000841143 0.001918588 6 1 -0.000016320 -0.000145845 0.000721213 7 6 0.001484188 0.000952358 -0.001853206 8 1 0.000343181 -0.000191145 -0.000748875 9 6 -0.000492595 -0.000416107 0.000071822 10 1 0.000003180 -0.000077105 0.000615485 11 6 -0.000278946 0.000142437 0.000038000 12 1 0.000028941 -0.000204613 -0.000689957 13 1 0.000270033 -0.000443164 0.000343463 14 1 0.000436038 0.000551237 -0.000038025 15 8 -0.000165853 0.000218787 -0.002557094 16 8 -0.001519471 -0.001286805 0.002473781 17 1 0.002487631 0.000760600 -0.001810409 18 8 -0.003270783 0.000246143 0.001182826 19 8 0.003031270 -0.001309285 0.002307279 20 1 -0.002286523 0.000052269 -0.001777326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270783 RMS 0.001153770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004174670 RMS 0.001006648 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 5.20D-05 DEPred=-2.58D-04 R=-2.02D-01 Trust test=-2.02D-01 RLast= 1.49D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54776. Iteration 1 RMS(Cart)= 0.01940894 RMS(Int)= 0.00024227 Iteration 2 RMS(Cart)= 0.00023226 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05611 0.00069 0.00065 0.00000 0.00065 2.05676 R2 2.05892 0.00065 0.00017 0.00000 0.00017 2.05909 R3 2.05352 0.00057 0.00028 0.00000 0.00028 2.05380 R4 2.86766 -0.00023 -0.00203 0.00000 -0.00203 2.86562 R5 2.06331 0.00071 -0.00043 0.00000 -0.00043 2.06287 R6 2.90381 -0.00082 -0.00233 0.00000 -0.00233 2.90147 R7 2.67874 0.00010 0.00191 0.00000 0.00191 2.68064 R8 2.06805 0.00080 -0.00077 0.00000 -0.00077 2.06727 R9 2.79818 0.00032 -0.00319 0.00000 -0.00319 2.79498 R10 2.73158 -0.00029 0.00386 0.00000 0.00386 2.73544 R11 2.04653 0.00062 0.00028 0.00000 0.00028 2.04681 R12 2.79657 0.00054 -0.00060 0.00000 -0.00060 2.79596 R13 2.06061 0.00071 0.00032 0.00000 0.00032 2.06093 R14 2.05879 0.00062 0.00038 0.00000 0.00038 2.05917 R15 2.07235 0.00070 0.00018 0.00000 0.00018 2.07254 R16 2.68199 -0.00034 0.00633 0.00000 0.00633 2.68832 R17 1.82384 0.00244 0.00186 0.00000 0.00186 1.82570 R18 2.68106 -0.00025 0.00763 0.00000 0.00763 2.68869 R19 1.81622 0.00234 0.00115 0.00000 0.00115 1.81737 A1 1.89255 0.00005 0.00098 0.00000 0.00098 1.89353 A2 1.90300 0.00023 0.00099 0.00000 0.00100 1.90400 A3 1.92711 -0.00021 -0.00127 0.00000 -0.00127 1.92584 A4 1.89465 0.00009 0.00106 0.00000 0.00106 1.89571 A5 1.92647 0.00022 0.00054 0.00000 0.00054 1.92701 A6 1.91944 -0.00037 -0.00222 0.00000 -0.00222 1.91722 A7 1.93141 -0.00026 0.00110 0.00000 0.00110 1.93251 A8 1.93355 0.00102 -0.00148 0.00000 -0.00148 1.93207 A9 1.85678 0.00029 -0.00244 0.00000 -0.00244 1.85434 A10 1.91167 -0.00027 0.00164 0.00000 0.00164 1.91331 A11 1.88770 0.00053 0.00279 0.00000 0.00279 1.89049 A12 1.94179 -0.00132 -0.00163 0.00000 -0.00163 1.94017 A13 1.88643 0.00066 0.00480 0.00000 0.00480 1.89124 A14 1.97320 0.00059 -0.00172 0.00000 -0.00170 1.97150 A15 1.84296 -0.00262 -0.00517 0.00000 -0.00516 1.83780 A16 1.93784 -0.00053 0.00309 0.00000 0.00309 1.94093 A17 1.86993 0.00077 0.00159 0.00000 0.00158 1.87151 A18 1.94783 0.00107 -0.00266 0.00000 -0.00265 1.94518 A19 2.03692 0.00013 0.00055 0.00000 0.00056 2.03748 A20 2.14486 -0.00014 -0.00087 0.00000 -0.00086 2.14400 A21 2.08315 0.00001 -0.00109 0.00000 -0.00109 2.08207 A22 1.94575 0.00014 0.00058 0.00000 0.00058 1.94633 A23 1.95238 -0.00016 -0.00200 0.00000 -0.00200 1.95038 A24 1.93370 0.00012 -0.00026 0.00000 -0.00026 1.93344 A25 1.89569 -0.00001 0.00040 0.00000 0.00040 1.89610 A26 1.86307 -0.00009 0.00073 0.00000 0.00073 1.86380 A27 1.86936 0.00000 0.00068 0.00000 0.00068 1.87004 A28 1.92436 -0.00417 -0.01044 0.00000 -0.01044 1.91392 A29 1.79306 -0.00350 -0.01448 0.00000 -0.01448 1.77858 A30 1.90082 -0.00262 -0.01147 0.00000 -0.01147 1.88935 A31 1.78908 -0.00308 -0.01522 0.00000 -0.01522 1.77386 D1 -1.11524 0.00019 -0.00272 0.00000 -0.00272 -1.11796 D2 1.00863 0.00036 -0.00091 0.00000 -0.00090 1.00772 D3 3.12137 -0.00047 -0.00522 0.00000 -0.00522 3.11616 D4 3.07562 0.00012 -0.00348 0.00000 -0.00348 3.07215 D5 -1.08370 0.00029 -0.00166 0.00000 -0.00166 -1.08536 D6 1.02905 -0.00054 -0.00597 0.00000 -0.00597 1.02307 D7 0.98558 0.00011 -0.00372 0.00000 -0.00372 0.98186 D8 3.10945 0.00028 -0.00190 0.00000 -0.00190 3.10755 D9 -1.06100 -0.00055 -0.00621 0.00000 -0.00621 -1.06721 D10 0.99144 0.00024 0.01847 0.00000 0.01847 1.00991 D11 -1.16085 0.00004 0.01218 0.00000 0.01218 -1.14867 D12 2.98797 0.00015 0.01994 0.00000 0.01994 3.00791 D13 3.12685 0.00041 0.01998 0.00000 0.01997 -3.13636 D14 0.97456 0.00021 0.01369 0.00000 0.01368 0.98825 D15 -1.15980 0.00032 0.02144 0.00000 0.02145 -1.13835 D16 -1.07025 0.00006 0.02349 0.00000 0.02349 -1.04677 D17 3.06064 -0.00014 0.01720 0.00000 0.01720 3.07784 D18 0.92628 -0.00003 0.02496 0.00000 0.02496 0.95124 D19 2.63177 0.00102 0.01821 0.00000 0.01821 2.64998 D20 0.55633 0.00089 0.01680 0.00000 0.01680 0.57313 D21 -1.54396 0.00169 0.01397 0.00000 0.01397 -1.52999 D22 -0.89276 0.00100 0.00354 0.00000 0.00354 -0.88922 D23 2.45461 0.00104 0.01123 0.00000 0.01123 2.46584 D24 -3.01637 0.00011 -0.00378 0.00000 -0.00378 -3.02015 D25 0.33100 0.00015 0.00392 0.00000 0.00391 0.33491 D26 1.18185 -0.00122 -0.00609 0.00000 -0.00609 1.17576 D27 -1.75397 -0.00118 0.00161 0.00000 0.00161 -1.75236 D28 -2.96771 0.00000 0.00254 0.00000 0.00253 -2.96518 D29 -0.95979 -0.00013 0.00628 0.00000 0.00628 -0.95351 D30 1.16491 0.00037 0.00952 0.00000 0.00952 1.17444 D31 -0.57200 -0.00009 -0.00076 0.00000 -0.00076 -0.57276 D32 -2.69851 -0.00005 -0.00027 0.00000 -0.00027 -2.69878 D33 1.50020 -0.00003 0.00037 0.00000 0.00037 1.50057 D34 2.78058 -0.00006 0.00693 0.00000 0.00693 2.78751 D35 0.65407 -0.00003 0.00742 0.00000 0.00742 0.66149 D36 -1.43041 0.00000 0.00806 0.00000 0.00806 -1.42235 D37 1.25379 0.00112 0.02876 0.00000 0.02876 1.28255 D38 1.75858 -0.00034 0.00831 0.00000 0.00831 1.76689 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.112238 0.001800 NO RMS Displacement 0.019425 0.001200 NO Predicted change in Energy=-1.126669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.155178 -2.725532 0.153155 2 6 0 -0.976300 -2.161864 -0.285746 3 1 0 -0.876459 -2.193633 -1.370322 4 1 0 -1.917000 -2.631178 -0.010041 5 6 0 -0.953034 -0.727459 0.205657 6 1 0 -1.122957 -0.685446 1.283157 7 6 0 0.388013 -0.060022 -0.131319 8 1 0 0.534681 -0.108811 -1.214299 9 6 0 1.529696 -0.662151 0.590873 10 1 0 1.426809 -0.767223 1.663970 11 6 0 2.855717 -0.866837 -0.032724 12 1 0 2.767582 -1.084474 -1.097745 13 1 0 3.405285 -1.677962 0.444166 14 1 0 3.471068 0.036651 0.056103 15 8 0 -2.029846 -0.068743 -0.441499 16 8 0 -2.496408 0.999883 0.373448 17 1 0 -1.790785 1.651724 0.270577 18 8 0 0.218267 1.334946 0.215957 19 8 0 1.335584 2.058409 -0.286576 20 1 0 0.967893 2.455477 -1.081580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088392 0.000000 3 H 1.767525 1.089625 0.000000 4 H 1.771879 1.086824 1.767635 0.000000 5 C 2.152121 1.516422 2.153889 2.144738 0.000000 6 H 2.524965 2.159345 3.062080 2.467536 1.091625 7 C 2.735128 2.510565 2.772421 3.455234 1.535393 8 H 3.032006 2.712988 2.522329 3.717972 2.147625 9 C 2.699618 3.049199 3.461402 4.014708 2.513285 10 H 2.936021 3.394311 4.067754 4.178241 2.791399 11 C 3.543273 4.052835 4.180753 5.088442 3.818747 12 H 3.577757 3.979543 3.818844 5.051802 3.958446 13 H 3.722766 4.468246 4.678848 5.426016 4.467134 14 H 4.559466 4.972867 5.090171 6.012733 4.492093 15 O 3.305529 2.348483 2.590013 2.600954 1.418535 16 O 4.405520 3.569581 3.982902 3.696942 2.322471 17 H 4.674331 3.939078 4.279639 4.293940 2.523203 18 O 4.078099 3.729126 4.020644 4.510053 2.371828 19 O 5.030092 4.812018 4.914011 5.713843 3.638836 20 H 5.443226 5.072778 5.009913 5.945155 3.934212 6 7 8 9 10 6 H 0.000000 7 C 2.162158 0.000000 8 H 3.052467 1.093955 0.000000 9 C 2.741599 1.479040 2.134217 0.000000 10 H 2.579343 2.191413 3.084450 1.083127 0.000000 11 C 4.194555 2.598121 2.712551 1.479561 2.220467 12 H 4.578669 2.765110 2.439540 2.135919 3.086323 13 H 4.711047 3.471721 3.667848 2.138044 2.496345 14 H 4.809589 3.090259 3.202725 2.131485 2.722213 15 O 2.043822 2.437689 2.678735 3.753433 4.107229 16 O 2.356751 3.114173 3.596893 4.361094 4.492187 17 H 2.633188 2.799778 3.272939 4.059828 4.259784 18 O 2.649488 1.447532 2.056741 2.418431 2.824258 19 O 4.004651 2.325886 2.489770 2.865142 3.434697 20 H 4.452980 2.750817 2.604008 3.582224 4.258456 11 12 13 14 15 11 C 0.000000 12 H 1.090598 0.000000 13 H 1.089666 1.770983 0.000000 14 H 1.096739 1.755898 1.759209 0.000000 15 O 4.967169 4.947492 5.737127 5.524379 0.000000 16 O 5.682857 5.849662 6.481191 6.053040 1.422596 17 H 5.293876 5.489790 6.173823 5.508317 1.877288 18 O 3.444682 3.752122 4.391672 3.505972 2.730678 19 O 3.306404 3.547721 4.333372 2.960612 3.984331 20 H 3.962544 3.971196 5.035286 3.662094 3.970872 16 17 18 19 20 16 O 0.000000 17 H 0.966118 0.000000 18 O 2.739805 2.034606 0.000000 19 O 4.029923 3.201562 1.422791 0.000000 20 H 4.029546 3.175634 1.871131 0.961713 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 0.125746 2.726488 0.160875 2 6 0 0.954316 2.172856 -0.276801 3 1 0 0.857939 2.206834 -1.361623 4 1 0 1.889029 2.651254 0.003617 5 6 0 0.944511 0.736811 0.210247 6 1 0 1.111100 0.693351 1.288210 7 6 0 -0.388212 0.056253 -0.133443 8 1 0 -0.531600 0.106752 -1.216784 9 6 0 -1.538720 0.644103 0.586504 10 1 0 -1.440704 0.747023 1.660266 11 6 0 -2.864644 0.836638 -0.041155 12 1 0 -2.775094 1.058402 -1.105207 13 1 0 -3.424429 1.640468 0.436203 14 1 0 -3.470708 -0.073567 0.042811 15 8 0 2.030489 0.091467 -0.435062 16 8 0 2.505480 -0.974618 0.378342 17 1 0 1.807158 -1.633568 0.271044 18 8 0 -0.204930 -1.337882 0.210277 19 8 0 -1.312766 -2.071598 -0.298345 20 1 0 -0.938116 -2.462361 -1.093225 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0568767 1.2258192 0.8279215 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 503.4600125974 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 = 503.4487377423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000310 0.000004 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000172 0.000385 -0.000060 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835835883 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000294132 -0.000270902 0.000151231 2 6 -0.000010465 -0.000043151 0.000138143 3 1 0.000022653 -0.000136188 -0.000550463 4 1 -0.000433159 -0.000264450 0.000077349 5 6 -0.000373891 0.000065131 -0.000242200 6 1 -0.000079370 0.000044816 0.000648660 7 6 -0.000319282 0.001723665 0.000307935 8 1 0.000135438 -0.000235611 -0.000756323 9 6 0.000404041 -0.000366241 0.000216379 10 1 -0.000099554 -0.000120188 0.000488786 11 6 -0.000052268 -0.000147570 0.000115022 12 1 0.000048104 -0.000148711 -0.000545404 13 1 0.000383555 -0.000335182 0.000180910 14 1 0.000432182 0.000449039 -0.000067345 15 8 -0.000463009 0.000739102 0.000223953 16 8 -0.000374502 -0.001187937 -0.000179699 17 1 0.000964331 0.000659036 -0.000227358 18 8 0.000184403 -0.000221597 -0.000277098 19 8 -0.000158556 -0.000804051 0.001676230 20 1 -0.000504784 0.000600990 -0.001378708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723665 RMS 0.000530027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581387 RMS 0.000430825 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 Update second derivatives using D2CorX and points 1 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00397 0.00567 0.00803 0.00882 Eigenvalues --- 0.00926 0.00964 0.01089 0.03134 0.04385 Eigenvalues --- 0.04832 0.04964 0.05668 0.05714 0.05925 Eigenvalues --- 0.07135 0.07332 0.07386 0.08048 0.15146 Eigenvalues --- 0.15712 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16012 0.16223 0.16651 0.18407 Eigenvalues --- 0.19636 0.21325 0.22094 0.24149 0.26633 Eigenvalues --- 0.28060 0.29638 0.33228 0.33436 0.33528 Eigenvalues --- 0.33916 0.33988 0.34042 0.34105 0.34230 Eigenvalues --- 0.34330 0.34560 0.34967 0.36436 0.37720 Eigenvalues --- 0.39811 0.41931 0.51901 0.52774 RFO step: Lambda=-8.74516902D-05 EMin= 2.53592904D-03 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.01413555 RMS(Int)= 0.00019623 Iteration 2 RMS(Cart)= 0.00020202 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05676 0.00042 0.00000 0.00105 0.00105 2.05781 R2 2.05909 0.00055 0.00000 0.00155 0.00155 2.06064 R3 2.05380 0.00051 0.00000 0.00138 0.00138 2.05518 R4 2.86562 0.00074 0.00000 0.00294 0.00294 2.86856 R5 2.06287 0.00065 0.00000 0.00200 0.00200 2.06487 R6 2.90147 0.00058 0.00000 0.00259 0.00259 2.90407 R7 2.68064 0.00009 0.00000 -0.00031 -0.00032 2.68033 R8 2.06727 0.00078 0.00000 0.00246 0.00246 2.06974 R9 2.79498 0.00133 0.00000 0.00467 0.00467 2.79965 R10 2.73544 -0.00035 0.00000 -0.00196 -0.00197 2.73347 R11 2.04681 0.00051 0.00000 0.00135 0.00135 2.04817 R12 2.79596 0.00088 0.00000 0.00275 0.00275 2.79871 R13 2.06093 0.00056 0.00000 0.00153 0.00153 2.06246 R14 2.05917 0.00052 0.00000 0.00141 0.00141 2.06058 R15 2.07254 0.00061 0.00000 0.00175 0.00175 2.07428 R16 2.68832 -0.00083 -0.00001 -0.00383 -0.00384 2.68448 R17 1.82570 0.00117 0.00000 0.00177 0.00177 1.82746 R18 2.68869 -0.00073 -0.00001 -0.00390 -0.00391 2.68477 R19 1.81737 0.00158 0.00000 0.00268 0.00268 1.82006 A1 1.89353 -0.00008 0.00000 -0.00060 -0.00060 1.89293 A2 1.90400 -0.00006 0.00000 -0.00068 -0.00068 1.90332 A3 1.92584 0.00005 0.00000 0.00064 0.00064 1.92648 A4 1.89571 -0.00011 0.00000 -0.00101 -0.00101 1.89470 A5 1.92701 0.00015 0.00000 0.00085 0.00084 1.92785 A6 1.91722 0.00004 0.00000 0.00074 0.00074 1.91797 A7 1.93251 -0.00018 0.00000 0.00042 0.00042 1.93293 A8 1.93207 0.00066 0.00000 0.00439 0.00440 1.93647 A9 1.85434 0.00017 0.00000 0.00262 0.00263 1.85697 A10 1.91331 -0.00016 0.00000 -0.00231 -0.00232 1.91100 A11 1.89049 0.00014 0.00000 -0.00148 -0.00150 1.88899 A12 1.94017 -0.00064 0.00000 -0.00364 -0.00365 1.93652 A13 1.89124 0.00006 -0.00001 -0.00144 -0.00144 1.88979 A14 1.97150 0.00041 0.00000 0.00188 0.00189 1.97339 A15 1.83780 -0.00092 0.00001 -0.00410 -0.00410 1.83370 A16 1.94093 -0.00028 0.00000 -0.00139 -0.00140 1.93953 A17 1.87151 0.00024 0.00000 0.00162 0.00161 1.87312 A18 1.94518 0.00047 0.00000 0.00324 0.00324 1.94842 A19 2.03748 -0.00010 0.00000 -0.00046 -0.00047 2.03702 A20 2.14400 0.00013 0.00000 0.00089 0.00089 2.14489 A21 2.08207 -0.00002 0.00000 0.00045 0.00045 2.08251 A22 1.94633 0.00007 0.00000 0.00023 0.00023 1.94656 A23 1.95038 0.00013 0.00000 0.00133 0.00134 1.95171 A24 1.93344 0.00016 0.00000 0.00106 0.00106 1.93450 A25 1.89610 -0.00011 0.00000 -0.00078 -0.00078 1.89531 A26 1.86380 -0.00013 0.00000 -0.00105 -0.00105 1.86275 A27 1.87004 -0.00014 0.00000 -0.00097 -0.00097 1.86907 A28 1.91392 -0.00076 0.00001 -0.00053 -0.00052 1.91341 A29 1.77858 -0.00036 0.00002 0.00128 0.00130 1.77987 A30 1.88935 0.00045 0.00001 0.00457 0.00458 1.89393 A31 1.77386 0.00014 0.00002 0.00466 0.00468 1.77854 D1 -1.11796 0.00003 0.00000 0.00173 0.00174 -1.11622 D2 1.00772 0.00015 0.00000 0.00208 0.00208 1.00981 D3 3.11616 -0.00014 0.00001 0.00177 0.00178 3.11793 D4 3.07215 0.00001 0.00000 0.00153 0.00153 3.07368 D5 -1.08536 0.00013 0.00000 0.00188 0.00188 -1.08348 D6 1.02307 -0.00016 0.00001 0.00157 0.00158 1.02465 D7 0.98186 0.00002 0.00000 0.00178 0.00178 0.98364 D8 3.10755 0.00014 0.00000 0.00212 0.00212 3.10967 D9 -1.06721 -0.00015 0.00001 0.00181 0.00182 -1.06539 D10 1.00991 0.00007 -0.00002 -0.00938 -0.00941 1.00050 D11 -1.14867 0.00011 -0.00001 -0.00783 -0.00784 -1.15652 D12 3.00791 -0.00009 -0.00002 -0.01018 -0.01020 2.99771 D13 -3.13636 0.00017 -0.00002 -0.00750 -0.00753 3.13930 D14 0.98825 0.00021 -0.00002 -0.00595 -0.00597 0.98228 D15 -1.13835 0.00001 -0.00003 -0.00830 -0.00833 -1.14668 D16 -1.04677 -0.00017 -0.00003 -0.01314 -0.01317 -1.05993 D17 3.07784 -0.00012 -0.00002 -0.01159 -0.01161 3.06623 D18 0.95124 -0.00032 -0.00003 -0.01394 -0.01396 0.93727 D19 2.64998 0.00010 -0.00002 0.01846 0.01844 2.66842 D20 0.57313 0.00015 -0.00002 0.01732 0.01730 0.59043 D21 -1.52999 0.00065 -0.00002 0.02335 0.02333 -1.50666 D22 -0.88922 0.00024 0.00000 0.00003 0.00002 -0.88919 D23 2.46584 0.00021 -0.00001 -0.00475 -0.00476 2.46108 D24 -3.02015 0.00008 0.00000 0.00158 0.00158 -3.01857 D25 0.33491 0.00005 0.00000 -0.00320 -0.00321 0.33170 D26 1.17576 -0.00033 0.00001 -0.00170 -0.00169 1.17407 D27 -1.75236 -0.00037 0.00000 -0.00648 -0.00648 -1.75885 D28 -2.96518 0.00012 0.00000 -0.00386 -0.00387 -2.96904 D29 -0.95351 -0.00015 -0.00001 -0.00671 -0.00672 -0.96023 D30 1.17444 -0.00006 -0.00001 -0.00539 -0.00540 1.16904 D31 -0.57276 -0.00003 0.00000 -0.00318 -0.00318 -0.57594 D32 -2.69878 -0.00003 0.00000 -0.00329 -0.00329 -2.70207 D33 1.50057 -0.00004 0.00000 -0.00366 -0.00366 1.49692 D34 2.78751 -0.00005 -0.00001 -0.00797 -0.00798 2.77953 D35 0.66149 -0.00005 -0.00001 -0.00808 -0.00809 0.65340 D36 -1.42235 -0.00007 -0.00001 -0.00845 -0.00846 -1.43080 D37 1.28255 -0.00004 -0.00003 -0.01726 -0.01730 1.26525 D38 1.76689 -0.00019 -0.00001 -0.03714 -0.03715 1.72974 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.070899 0.001800 NO RMS Displacement 0.014107 0.001200 NO Predicted change in Energy=-4.389859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.162868 -2.734892 0.143265 2 6 0 -0.983103 -2.166264 -0.292257 3 1 0 -0.884675 -2.194669 -1.377880 4 1 0 -1.925215 -2.635131 -0.017735 5 6 0 -0.955338 -0.732540 0.205663 6 1 0 -1.122390 -0.694234 1.284821 7 6 0 0.385157 -0.060145 -0.129909 8 1 0 0.533446 -0.111694 -1.213855 9 6 0 1.531308 -0.656784 0.594825 10 1 0 1.427828 -0.760943 1.668676 11 6 0 2.858736 -0.861823 -0.029113 12 1 0 2.770503 -1.088480 -1.093073 13 1 0 3.413278 -1.667367 0.453154 14 1 0 3.472081 0.044967 0.050928 15 8 0 -2.031453 -0.065673 -0.433894 16 8 0 -2.473643 1.013578 0.377089 17 1 0 -1.753267 1.650449 0.273923 18 8 0 0.203431 1.333030 0.214151 19 8 0 1.315200 2.067997 -0.278031 20 1 0 0.963613 2.436372 -1.095535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088946 0.000000 3 H 1.768256 1.090446 0.000000 4 H 1.772496 1.087554 1.768255 0.000000 5 C 2.154371 1.517978 2.156484 2.147189 0.000000 6 H 2.527472 2.161816 3.065581 2.471490 1.092683 7 C 2.743943 2.516789 2.779586 3.461351 1.536766 8 H 3.034435 2.714871 2.525224 3.720680 2.148712 9 C 2.718946 3.063936 3.477589 4.029471 2.518054 10 H 2.958660 3.410685 4.084697 4.195171 2.796551 11 C 3.559240 4.065777 4.196282 5.102053 3.823480 12 H 3.583834 3.986537 3.829503 5.059471 3.961730 13 H 3.744925 4.486948 4.701397 5.445899 4.474367 14 H 4.577007 4.985578 5.102822 6.026479 4.497833 15 O 3.308995 2.351931 2.595926 2.605108 1.418368 16 O 4.409691 3.575069 3.987177 3.710759 2.320250 17 H 4.666653 3.934591 4.274089 4.298933 2.513958 18 O 4.084995 3.729527 4.020348 4.509014 2.368417 19 O 5.042808 4.817817 4.921324 5.717294 3.637624 20 H 5.435582 5.061543 4.994240 5.935244 3.926512 6 7 8 9 10 6 H 0.000000 7 C 2.162458 0.000000 8 H 3.053609 1.095257 0.000000 9 C 2.742190 1.481512 2.136393 0.000000 10 H 2.579807 2.193898 3.087140 1.083842 0.000000 11 C 4.195697 2.602200 2.715378 1.481015 2.222648 12 H 4.578692 2.770385 2.443997 2.137982 3.088255 13 H 4.712848 3.477448 3.673210 2.140832 2.498222 14 H 4.814361 3.094003 3.203091 2.134217 2.728658 15 O 2.043396 2.435660 2.681262 3.755122 4.107411 16 O 2.359339 3.095587 3.583284 4.344783 4.476449 17 H 2.630106 2.768044 3.247721 4.026752 4.228417 18 O 2.648383 1.446492 2.057994 2.422299 2.828341 19 O 4.001783 2.327210 2.497590 2.869322 3.435877 20 H 4.451763 2.738548 2.586829 3.570323 4.251962 11 12 13 14 15 11 C 0.000000 12 H 1.091408 0.000000 13 H 1.090412 1.771747 0.000000 14 H 1.097664 1.756603 1.759924 0.000000 15 O 4.971082 4.953729 5.744334 5.525955 0.000000 16 O 5.667132 5.837901 6.469087 6.032928 1.420566 17 H 5.260600 5.462134 6.142737 5.470975 1.877090 18 O 3.453578 3.763297 4.400298 3.517076 2.714966 19 O 3.320889 3.570091 4.346206 2.975399 3.972018 20 H 3.950549 3.960990 5.023940 3.650426 3.958336 16 17 18 19 20 16 O 0.000000 17 H 0.967052 0.000000 18 O 2.700985 1.983178 0.000000 19 O 3.987018 3.145551 1.420721 0.000000 20 H 4.000961 3.142376 1.873637 0.963133 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 0.127484 2.738158 0.155837 2 6 0 0.956450 2.181754 -0.278941 3 1 0 0.862621 2.214853 -1.364838 4 1 0 1.891614 2.660372 0.002426 5 6 0 0.943622 0.745127 0.211158 6 1 0 1.106217 0.702984 1.290854 7 6 0 -0.387173 0.058560 -0.134182 8 1 0 -0.531145 0.114196 -1.218509 9 6 0 -1.543678 0.637507 0.588449 10 1 0 -1.446334 0.737084 1.663309 11 6 0 -2.870623 0.830015 -0.040490 12 1 0 -2.780282 1.063467 -1.102803 13 1 0 -3.436972 1.626242 0.443526 14 1 0 -3.473404 -0.084471 0.031866 15 8 0 2.030552 0.094660 -0.426998 16 8 0 2.481967 -0.983594 0.380221 17 1 0 1.769758 -1.628475 0.270327 18 8 0 -0.190315 -1.334181 0.203243 19 8 0 -1.290941 -2.079728 -0.297985 20 1 0 -0.931252 -2.439440 -1.115822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0483250 1.2326025 0.8295790 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 503.7243804339 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 = 503.7131124848 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000683 0.000692 -0.000950 Ang= -0.16 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) = -497.835839299 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000090765 0.000069635 0.000101672 2 6 0.000031696 0.000559454 -0.000108912 3 1 -0.000009639 0.000003023 -0.000024770 4 1 -0.000034744 0.000078465 0.000063518 5 6 -0.000326921 0.000065164 0.000390099 6 1 0.000056525 -0.000174444 0.000120286 7 6 0.000524044 0.000014872 -0.000110585 8 1 0.000108704 -0.000036914 -0.000071190 9 6 -0.000100508 -0.000002431 -0.000095974 10 1 -0.000011287 -0.000036442 -0.000020480 11 6 -0.000186565 0.000061573 0.000031298 12 1 -0.000004192 -0.000067917 -0.000070485 13 1 -0.000056202 0.000017930 0.000040452 14 1 -0.000022175 0.000054013 -0.000025634 15 8 0.000075030 -0.000539274 -0.000699368 16 8 -0.001324117 -0.000121480 0.000649742 17 1 0.000363186 0.000147195 -0.000261146 18 8 0.000710053 0.000007241 -0.000026878 19 8 0.000445821 -0.000138159 0.000406254 20 1 -0.000329476 0.000038497 -0.000287900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324117 RMS 0.000298216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448327 RMS 0.000402250 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 5 4 6 7 DE= -3.42D-06 DEPred=-4.39D-05 R= 7.78D-02 Trust test= 7.78D-02 RLast= 6.69D-02 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00274 0.00398 0.00512 0.00797 0.00863 Eigenvalues --- 0.00924 0.00965 0.01443 0.03112 0.04388 Eigenvalues --- 0.04760 0.05122 0.05660 0.05707 0.05965 Eigenvalues --- 0.07125 0.07327 0.07666 0.08297 0.15421 Eigenvalues --- 0.15757 0.15993 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16559 0.17836 0.18372 Eigenvalues --- 0.19767 0.22033 0.22524 0.24086 0.26785 Eigenvalues --- 0.28292 0.31005 0.33204 0.33443 0.33799 Eigenvalues --- 0.33929 0.33989 0.34055 0.34107 0.34259 Eigenvalues --- 0.34366 0.34816 0.35480 0.36698 0.37535 Eigenvalues --- 0.39661 0.44611 0.50983 0.52039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.69848487D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52503 0.47497 Iteration 1 RMS(Cart)= 0.01745093 RMS(Int)= 0.00006757 Iteration 2 RMS(Cart)= 0.00012000 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05781 0.00007 -0.00050 0.00098 0.00049 2.05829 R2 2.06064 0.00002 -0.00074 0.00129 0.00055 2.06120 R3 2.05518 0.00001 -0.00066 0.00113 0.00048 2.05566 R4 2.86856 -0.00068 -0.00140 0.00095 -0.00045 2.86811 R5 2.06487 0.00010 -0.00095 0.00175 0.00080 2.06567 R6 2.90407 0.00095 -0.00123 0.00355 0.00232 2.90638 R7 2.68033 0.00057 0.00015 0.00045 0.00060 2.68092 R8 2.06974 0.00009 -0.00117 0.00209 0.00092 2.07066 R9 2.79965 -0.00038 -0.00222 0.00295 0.00073 2.80039 R10 2.73347 -0.00017 0.00093 -0.00177 -0.00084 2.73263 R11 2.04817 -0.00002 -0.00064 0.00107 0.00043 2.04860 R12 2.79871 -0.00024 -0.00131 0.00176 0.00046 2.79917 R13 2.06246 0.00008 -0.00073 0.00137 0.00065 2.06311 R14 2.06058 -0.00002 -0.00067 0.00111 0.00044 2.06102 R15 2.07428 0.00003 -0.00083 0.00146 0.00063 2.07491 R16 2.68448 0.00054 0.00182 -0.00229 -0.00047 2.68401 R17 1.82746 0.00039 -0.00084 0.00188 0.00104 1.82851 R18 2.68477 0.00000 0.00186 -0.00295 -0.00109 2.68368 R19 1.82006 0.00038 -0.00127 0.00259 0.00132 1.82137 A1 1.89293 0.00008 0.00029 -0.00010 0.00019 1.89312 A2 1.90332 0.00012 0.00032 -0.00024 0.00008 1.90340 A3 1.92648 -0.00018 -0.00031 -0.00024 -0.00055 1.92593 A4 1.89470 0.00005 0.00048 -0.00045 0.00003 1.89473 A5 1.92785 0.00006 -0.00040 0.00102 0.00062 1.92847 A6 1.91797 -0.00012 -0.00035 -0.00001 -0.00036 1.91760 A7 1.93293 0.00027 -0.00020 -0.00113 -0.00133 1.93160 A8 1.93647 -0.00106 -0.00209 -0.00018 -0.00227 1.93420 A9 1.85697 -0.00069 -0.00125 -0.00102 -0.00227 1.85471 A10 1.91100 0.00017 0.00110 -0.00030 0.00080 1.91180 A11 1.88899 -0.00012 0.00071 0.00091 0.00162 1.89062 A12 1.93652 0.00145 0.00173 0.00174 0.00347 1.93999 A13 1.88979 -0.00004 0.00068 -0.00086 -0.00018 1.88961 A14 1.97339 -0.00057 -0.00090 -0.00006 -0.00096 1.97243 A15 1.83370 0.00115 0.00195 -0.00004 0.00191 1.83561 A16 1.93953 0.00016 0.00066 -0.00216 -0.00150 1.93803 A17 1.87312 -0.00011 -0.00077 0.00209 0.00132 1.87445 A18 1.94842 -0.00052 -0.00154 0.00123 -0.00031 1.94811 A19 2.03702 0.00008 0.00022 -0.00014 0.00009 2.03711 A20 2.14489 -0.00019 -0.00042 0.00018 -0.00024 2.14465 A21 2.08251 0.00010 -0.00021 0.00057 0.00036 2.08288 A22 1.94656 0.00003 -0.00011 0.00031 0.00020 1.94677 A23 1.95171 -0.00009 -0.00063 0.00061 -0.00003 1.95169 A24 1.93450 -0.00002 -0.00050 0.00079 0.00029 1.93479 A25 1.89531 0.00002 0.00037 -0.00058 -0.00021 1.89510 A26 1.86275 0.00001 0.00050 -0.00070 -0.00020 1.86254 A27 1.86907 0.00006 0.00046 -0.00054 -0.00008 1.86899 A28 1.91341 0.00100 0.00025 0.00046 0.00070 1.91411 A29 1.77987 -0.00043 -0.00062 -0.00176 -0.00238 1.77750 A30 1.89393 -0.00017 -0.00218 0.00228 0.00010 1.89403 A31 1.77854 -0.00040 -0.00222 0.00117 -0.00105 1.77748 D1 -1.11622 -0.00001 -0.00083 0.00131 0.00048 -1.11574 D2 1.00981 -0.00033 -0.00099 0.00003 -0.00095 1.00885 D3 3.11793 0.00039 -0.00085 0.00140 0.00056 3.11849 D4 3.07368 -0.00003 -0.00073 0.00093 0.00020 3.07388 D5 -1.08348 -0.00035 -0.00089 -0.00034 -0.00124 -1.08472 D6 1.02465 0.00037 -0.00075 0.00103 0.00028 1.02492 D7 0.98364 -0.00005 -0.00084 0.00085 0.00000 0.98365 D8 3.10967 -0.00038 -0.00101 -0.00042 -0.00143 3.10824 D9 -1.06539 0.00034 -0.00086 0.00095 0.00008 -1.06531 D10 1.00050 -0.00023 0.00447 0.01402 0.01849 1.01899 D11 -1.15652 -0.00002 0.00373 0.01747 0.02119 -1.13532 D12 2.99771 0.00018 0.00485 0.01601 0.02085 3.01856 D13 3.13930 -0.00048 0.00358 0.01228 0.01586 -3.12803 D14 0.98228 -0.00027 0.00283 0.01572 0.01856 1.00084 D15 -1.14668 -0.00006 0.00395 0.01427 0.01822 -1.12846 D16 -1.05993 0.00039 0.00625 0.01430 0.02056 -1.03938 D17 3.06623 0.00060 0.00551 0.01774 0.02326 3.08949 D18 0.93727 0.00080 0.00663 0.01629 0.02292 0.96019 D19 2.66842 -0.00025 -0.00876 -0.00372 -0.01248 2.65595 D20 0.59043 -0.00014 -0.00822 -0.00232 -0.01054 0.57989 D21 -1.50666 -0.00114 -0.01108 -0.00358 -0.01467 -1.52133 D22 -0.88919 -0.00037 -0.00001 -0.00238 -0.00239 -0.89158 D23 2.46108 -0.00038 0.00226 -0.00583 -0.00357 2.45751 D24 -3.01857 -0.00003 -0.00075 0.00040 -0.00035 -3.01892 D25 0.33170 -0.00003 0.00152 -0.00305 -0.00153 0.33017 D26 1.17407 0.00035 0.00080 -0.00161 -0.00080 1.17326 D27 -1.75885 0.00035 0.00308 -0.00506 -0.00199 -1.76083 D28 -2.96904 -0.00026 0.00184 -0.00554 -0.00370 -2.97275 D29 -0.96023 0.00019 0.00319 -0.00561 -0.00242 -0.96265 D30 1.16904 0.00000 0.00257 -0.00615 -0.00359 1.16544 D31 -0.57594 -0.00005 0.00151 -0.00499 -0.00348 -0.57942 D32 -2.70207 -0.00003 0.00156 -0.00490 -0.00334 -2.70540 D33 1.49692 -0.00003 0.00174 -0.00515 -0.00341 1.49350 D34 2.77953 -0.00005 0.00379 -0.00845 -0.00466 2.77487 D35 0.65340 -0.00003 0.00384 -0.00836 -0.00451 0.64889 D36 -1.43080 -0.00003 0.00402 -0.00861 -0.00459 -1.43540 D37 1.26525 0.00017 0.00821 -0.00179 0.00643 1.27168 D38 1.72974 -0.00002 0.01765 -0.03364 -0.01599 1.71374 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.061481 0.001800 NO RMS Displacement 0.017456 0.001200 NO Predicted change in Energy=-3.493319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.154771 -2.724285 0.165116 2 6 0 -0.974913 -2.163133 -0.280797 3 1 0 -0.869516 -2.200622 -1.365785 4 1 0 -1.916941 -2.633738 -0.007965 5 6 0 -0.956549 -0.725520 0.205481 6 1 0 -1.130546 -0.680607 1.283716 7 6 0 0.385934 -0.052924 -0.127344 8 1 0 0.532584 -0.097170 -1.212329 9 6 0 1.531740 -0.660458 0.589634 10 1 0 1.430907 -0.772545 1.663170 11 6 0 2.856126 -0.867815 -0.040545 12 1 0 2.762991 -1.090201 -1.105340 13 1 0 3.409803 -1.677399 0.436444 14 1 0 3.473431 0.036609 0.040375 15 8 0 -2.032728 -0.071324 -0.447612 16 8 0 -2.498335 1.002622 0.356846 17 1 0 -1.785802 1.649494 0.256292 18 8 0 0.211206 1.337595 0.228997 19 8 0 1.326697 2.070990 -0.255381 20 1 0 0.981309 2.436186 -1.077759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089203 0.000000 3 H 1.768824 1.090739 0.000000 4 H 1.772963 1.087807 1.768718 0.000000 5 C 2.153959 1.517740 2.156937 2.146906 0.000000 6 H 2.525870 2.160973 3.065686 2.470137 1.093106 7 C 2.741179 2.515637 2.778937 3.460936 1.537991 8 H 3.044922 2.721856 2.532576 3.726237 2.150007 9 C 2.698874 3.049425 3.458584 4.018005 2.518609 10 H 2.927086 3.391270 4.062747 4.179093 2.797680 11 C 3.543202 4.051225 4.172893 5.089372 3.823253 12 H 3.577377 3.975296 3.807357 5.048614 3.960584 13 H 3.725021 4.469463 4.672725 5.430127 4.474868 14 H 4.560915 4.972904 5.083667 6.015745 4.498091 15 O 3.307622 2.349993 2.594227 2.602434 1.418684 16 O 4.406687 3.570631 3.985132 3.700570 2.320881 17 H 4.668888 3.934734 4.277161 4.293379 2.516135 18 O 4.078835 3.731201 4.028680 4.511834 2.370791 19 O 5.036490 4.819320 4.929808 5.719866 3.639516 20 H 5.428249 5.061194 5.000850 5.937040 3.924078 6 7 8 9 10 6 H 0.000000 7 C 2.164436 0.000000 8 H 3.055592 1.095745 0.000000 9 C 2.751349 1.481900 2.136043 0.000000 10 H 2.591038 2.194485 3.087331 1.084071 0.000000 11 C 4.205028 2.602581 2.714004 1.481256 2.223279 12 H 4.586391 2.771790 2.443823 2.138596 3.088689 13 H 4.725064 3.478586 3.673414 2.141204 2.497928 14 H 4.822540 3.093345 3.199335 2.134888 2.731317 15 O 2.045154 2.439843 2.676992 3.758776 4.116295 16 O 2.358643 3.109280 3.585850 4.365951 4.505180 17 H 2.629512 2.786008 3.253090 4.056240 4.265301 18 O 2.643080 1.446047 2.058945 2.422000 2.827935 19 O 3.997267 2.326465 2.499456 2.866513 3.431819 20 H 4.444198 2.730097 2.576306 3.559828 4.243911 11 12 13 14 15 11 C 0.000000 12 H 1.091749 0.000000 13 H 1.090644 1.772079 0.000000 14 H 1.097997 1.757011 1.760324 0.000000 15 O 4.970009 4.946679 5.743011 5.528794 0.000000 16 O 5.685658 5.848029 6.488061 6.057666 1.420317 17 H 5.288898 5.481923 6.172113 5.505229 1.875544 18 O 3.454285 3.766464 4.400482 3.517137 2.734610 19 O 3.319922 3.574702 4.343774 2.972312 3.989009 20 H 3.937915 3.951019 5.011185 3.635775 3.971034 16 17 18 19 20 16 O 0.000000 17 H 0.967604 0.000000 18 O 2.733160 2.021402 0.000000 19 O 4.018346 3.182313 1.420144 0.000000 20 H 4.027545 3.171038 1.872851 0.963830 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 0.119295 2.726616 0.183088 2 6 0 0.948757 2.178503 -0.261804 3 1 0 0.849601 2.222784 -1.347123 4 1 0 1.883446 2.658159 0.020348 5 6 0 0.944436 0.737209 0.213789 6 1 0 1.112314 0.686364 1.292730 7 6 0 -0.387909 0.051300 -0.132334 8 1 0 -0.528394 0.101850 -1.217859 9 6 0 -1.545225 0.639937 0.581918 10 1 0 -1.452334 0.745248 1.656856 11 6 0 -2.868071 0.836312 -0.054976 12 1 0 -2.771027 1.067667 -1.117508 13 1 0 -3.434226 1.635748 0.424476 14 1 0 -3.475102 -0.075910 0.015452 15 8 0 2.032289 0.100618 -0.437358 16 8 0 2.505629 -0.973689 0.362089 17 1 0 1.801443 -1.628163 0.252346 18 8 0 -0.198914 -1.339663 0.214878 19 8 0 -1.302636 -2.082563 -0.281819 20 1 0 -0.947891 -2.437553 -1.104684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0521143 1.2268168 0.8264832 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 503.2818039534 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 = 503.2705220294 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 -0.000487 -0.000166 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 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) = -497.835861763 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000096319 0.000063015 -0.000049982 2 6 0.000065961 0.000029161 -0.000093537 3 1 -0.000002491 0.000026968 0.000166126 4 1 0.000094005 0.000132779 -0.000027133 5 6 0.000157203 -0.000296596 0.000224360 6 1 0.000085774 0.000033922 -0.000237571 7 6 0.000238532 -0.000124664 -0.000011840 8 1 -0.000064595 -0.000043774 0.000142573 9 6 -0.000086321 0.000083059 0.000010780 10 1 0.000037005 -0.000000886 -0.000171582 11 6 -0.000089759 0.000080695 0.000026877 12 1 -0.000019360 -0.000029872 0.000122965 13 1 -0.000146518 0.000126819 -0.000037172 14 1 -0.000163182 -0.000101862 -0.000027604 15 8 0.000395201 -0.000541287 -0.000448130 16 8 0.000162141 0.000747173 0.000342407 17 1 -0.000244006 0.000000582 0.000132461 18 8 -0.000651448 -0.000404263 0.000113142 19 8 0.000217273 0.000238488 -0.000450198 20 1 0.000110904 -0.000019458 0.000273057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747173 RMS 0.000223209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000860692 RMS 0.000190634 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 5 4 6 7 8 DE= -2.25D-05 DEPred=-3.49D-05 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 6.81D-02 DXNew= 1.0607D-01 2.0440D-01 Trust test= 6.43D-01 RLast= 6.81D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00328 0.00396 0.00594 0.00774 0.00842 Eigenvalues --- 0.00923 0.00967 0.01436 0.03145 0.04496 Eigenvalues --- 0.04757 0.05081 0.05658 0.05709 0.05942 Eigenvalues --- 0.07124 0.07325 0.07662 0.08418 0.15566 Eigenvalues --- 0.15794 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16110 0.16509 0.17982 0.18460 Eigenvalues --- 0.19745 0.21858 0.23994 0.24076 0.27015 Eigenvalues --- 0.30124 0.32817 0.33126 0.33578 0.33653 Eigenvalues --- 0.33953 0.34035 0.34103 0.34199 0.34298 Eigenvalues --- 0.34389 0.34869 0.35600 0.37184 0.38377 Eigenvalues --- 0.41469 0.44694 0.50955 0.52055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.69569470D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56500 0.22925 0.20575 Iteration 1 RMS(Cart)= 0.00768337 RMS(Int)= 0.00002169 Iteration 2 RMS(Cart)= 0.00002833 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05829 -0.00013 -0.00043 0.00019 -0.00024 2.05805 R2 2.06120 -0.00017 -0.00056 0.00020 -0.00036 2.06083 R3 2.05566 -0.00015 -0.00049 0.00018 -0.00031 2.05534 R4 2.86811 -0.00024 -0.00041 -0.00041 -0.00082 2.86729 R5 2.06567 -0.00025 -0.00076 0.00023 -0.00053 2.06514 R6 2.90638 -0.00062 -0.00154 0.00027 -0.00127 2.90511 R7 2.68092 -0.00015 -0.00020 0.00015 -0.00005 2.68088 R8 2.07066 -0.00015 -0.00091 0.00049 -0.00042 2.07024 R9 2.80039 -0.00046 -0.00128 0.00006 -0.00122 2.79917 R10 2.73263 -0.00016 0.00077 -0.00078 -0.00001 2.73262 R11 2.04860 -0.00017 -0.00047 0.00011 -0.00036 2.04824 R12 2.79917 -0.00042 -0.00076 -0.00017 -0.00093 2.79823 R13 2.06311 -0.00011 -0.00060 0.00033 -0.00026 2.06285 R14 2.06102 -0.00018 -0.00048 0.00009 -0.00039 2.06063 R15 2.07491 -0.00018 -0.00063 0.00023 -0.00040 2.07451 R16 2.68401 0.00086 0.00099 0.00078 0.00177 2.68578 R17 1.82851 -0.00019 -0.00082 0.00059 -0.00023 1.82828 R18 2.68368 0.00043 0.00128 -0.00016 0.00112 2.68480 R19 1.82137 -0.00028 -0.00112 0.00072 -0.00040 1.82097 A1 1.89312 0.00001 0.00004 0.00014 0.00018 1.89330 A2 1.90340 0.00004 0.00010 0.00016 0.00027 1.90366 A3 1.92593 0.00003 0.00011 -0.00012 -0.00001 1.92592 A4 1.89473 0.00005 0.00019 0.00002 0.00021 1.89494 A5 1.92847 -0.00002 -0.00044 0.00036 -0.00008 1.92839 A6 1.91760 -0.00010 0.00000 -0.00055 -0.00055 1.91706 A7 1.93160 -0.00002 0.00049 0.00019 0.00068 1.93228 A8 1.93420 0.00016 0.00008 -0.00034 -0.00026 1.93395 A9 1.85471 0.00020 0.00044 -0.00041 0.00003 1.85474 A10 1.91180 0.00001 0.00013 0.00016 0.00029 1.91209 A11 1.89062 0.00005 -0.00040 0.00066 0.00027 1.89088 A12 1.93999 -0.00040 -0.00076 -0.00025 -0.00101 1.93898 A13 1.88961 -0.00001 0.00038 -0.00030 0.00007 1.88968 A14 1.97243 0.00011 0.00003 -0.00021 -0.00018 1.97225 A15 1.83561 -0.00035 0.00001 -0.00083 -0.00082 1.83479 A16 1.93803 0.00000 0.00094 -0.00023 0.00071 1.93874 A17 1.87445 0.00006 -0.00091 0.00111 0.00021 1.87465 A18 1.94811 0.00017 -0.00053 0.00049 -0.00004 1.94807 A19 2.03711 0.00010 0.00006 0.00024 0.00030 2.03741 A20 2.14465 -0.00016 -0.00008 -0.00047 -0.00055 2.14410 A21 2.08288 0.00006 -0.00025 0.00034 0.00009 2.08297 A22 1.94677 -0.00001 -0.00014 0.00009 -0.00005 1.94672 A23 1.95169 -0.00008 -0.00026 -0.00022 -0.00048 1.95120 A24 1.93479 -0.00006 -0.00034 0.00010 -0.00024 1.93455 A25 1.89510 0.00003 0.00025 -0.00015 0.00011 1.89521 A26 1.86254 0.00005 0.00031 -0.00001 0.00030 1.86284 A27 1.86899 0.00008 0.00023 0.00019 0.00043 1.86941 A28 1.91411 -0.00018 -0.00020 -0.00020 -0.00040 1.91371 A29 1.77750 0.00036 0.00077 -0.00016 0.00061 1.77811 A30 1.89403 -0.00001 -0.00099 0.00030 -0.00068 1.89334 A31 1.77748 0.00008 -0.00050 -0.00010 -0.00061 1.77687 D1 -1.11574 0.00003 -0.00057 0.00157 0.00101 -1.11473 D2 1.00885 0.00014 -0.00001 0.00168 0.00166 1.01051 D3 3.11849 -0.00013 -0.00061 0.00092 0.00031 3.11881 D4 3.07388 0.00002 -0.00040 0.00124 0.00084 3.07472 D5 -1.08472 0.00012 0.00015 0.00134 0.00149 -1.08322 D6 1.02492 -0.00015 -0.00044 0.00059 0.00015 1.02507 D7 0.98365 0.00004 -0.00037 0.00135 0.00098 0.98463 D8 3.10824 0.00014 0.00019 0.00145 0.00164 3.10987 D9 -1.06531 -0.00013 -0.00041 0.00070 0.00029 -1.06502 D10 1.01899 0.00000 -0.00611 -0.00386 -0.00997 1.00903 D11 -1.13532 -0.00006 -0.00760 -0.00320 -0.01080 -1.14613 D12 3.01856 -0.00010 -0.00697 -0.00313 -0.01010 3.00847 D13 -3.12803 0.00009 -0.00535 -0.00374 -0.00908 -3.13711 D14 1.00084 0.00003 -0.00685 -0.00308 -0.00992 0.99092 D15 -1.12846 -0.00001 -0.00621 -0.00300 -0.00922 -1.13767 D16 -1.03938 -0.00010 -0.00623 -0.00296 -0.00920 -1.04857 D17 3.08949 -0.00016 -0.00773 -0.00231 -0.01004 3.07945 D18 0.96019 -0.00020 -0.00710 -0.00223 -0.00933 0.95086 D19 2.65595 0.00006 0.00163 -0.00167 -0.00003 2.65591 D20 0.57989 -0.00005 0.00102 -0.00201 -0.00098 0.57891 D21 -1.52133 0.00016 0.00158 -0.00248 -0.00090 -1.52223 D22 -0.89158 0.00008 0.00103 -0.00235 -0.00131 -0.89289 D23 2.45751 0.00009 0.00253 -0.00305 -0.00051 2.45700 D24 -3.01892 0.00001 -0.00017 -0.00163 -0.00180 -3.02072 D25 0.33017 0.00002 0.00133 -0.00233 -0.00100 0.32917 D26 1.17326 -0.00018 0.00070 -0.00321 -0.00252 1.17075 D27 -1.76083 -0.00017 0.00220 -0.00391 -0.00172 -1.76255 D28 -2.97275 0.00007 0.00241 -0.00106 0.00134 -2.97141 D29 -0.96265 -0.00008 0.00244 -0.00131 0.00113 -0.96152 D30 1.16544 0.00006 0.00267 -0.00055 0.00212 1.16756 D31 -0.57942 -0.00005 0.00217 -0.00455 -0.00239 -0.58181 D32 -2.70540 -0.00002 0.00213 -0.00427 -0.00214 -2.70755 D33 1.49350 -0.00004 0.00224 -0.00444 -0.00220 1.49130 D34 2.77487 -0.00005 0.00367 -0.00526 -0.00159 2.77328 D35 0.64889 -0.00002 0.00363 -0.00497 -0.00134 0.64754 D36 -1.43540 -0.00003 0.00374 -0.00514 -0.00140 -1.43680 D37 1.27168 0.00002 0.00076 0.00432 0.00508 1.27677 D38 1.71374 0.00015 0.01460 0.00219 0.01679 1.73053 Item Value Threshold Converged? Maximum Force 0.000861 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.022384 0.001800 NO RMS Displacement 0.007679 0.001200 NO Predicted change in Energy=-7.442076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.156515 -2.727040 0.155190 2 6 0 -0.976396 -2.162621 -0.286749 3 1 0 -0.873218 -2.195490 -1.371906 4 1 0 -1.918765 -2.632205 -0.013999 5 6 0 -0.954661 -0.727573 0.205570 6 1 0 -1.125510 -0.686372 1.284173 7 6 0 0.387030 -0.055759 -0.128905 8 1 0 0.534717 -0.104666 -1.213327 9 6 0 1.531829 -0.658424 0.592446 10 1 0 1.430435 -0.764022 1.666395 11 6 0 2.856336 -0.868169 -0.035521 12 1 0 2.763899 -1.098685 -1.098503 13 1 0 3.410639 -1.673276 0.447812 14 1 0 3.471815 0.037784 0.039071 15 8 0 -2.031116 -0.068778 -0.442370 16 8 0 -2.493173 1.002972 0.368691 17 1 0 -1.782339 1.651201 0.266026 18 8 0 0.209787 1.336002 0.221275 19 8 0 1.324671 2.068790 -0.267141 20 1 0 0.973161 2.442086 -1.083014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089075 0.000000 3 H 1.768681 1.090546 0.000000 4 H 1.772891 1.087640 1.768559 0.000000 5 C 2.153473 1.517305 2.156350 2.146004 0.000000 6 H 2.525447 2.160866 3.065264 2.469974 1.092827 7 C 2.740784 2.514501 2.777000 3.459476 1.537317 8 H 3.037678 2.716098 2.525663 3.721077 2.149309 9 C 2.705710 3.053978 3.464895 4.021217 2.517357 10 H 2.942039 3.400542 4.072738 4.187000 2.797145 11 C 3.545285 4.053216 4.178191 5.090568 3.821203 12 H 3.571009 3.972494 3.808720 5.045312 3.958032 13 H 3.731037 4.474943 4.683537 5.434645 4.473129 14 H 4.563170 4.973382 5.085046 6.015814 4.495240 15 O 3.307199 2.349645 2.593775 2.601401 1.418659 16 O 4.406648 3.570881 3.985485 3.700123 2.321296 17 H 4.671679 3.937047 4.278592 4.294717 2.519379 18 O 4.080056 3.729006 4.022755 4.509186 2.369500 19 O 5.037089 4.816652 4.922937 5.716933 3.638469 20 H 5.434076 5.063412 4.999969 5.937547 3.927300 6 7 8 9 10 6 H 0.000000 7 C 2.163849 0.000000 8 H 3.054872 1.095525 0.000000 9 C 2.746037 1.481255 2.135813 0.000000 10 H 2.585532 2.193953 3.087048 1.083882 0.000000 11 C 4.198779 2.601193 2.712947 1.480762 2.222737 12 H 4.579809 2.770798 2.443463 2.138021 3.087845 13 H 4.717004 3.477237 3.672989 2.140274 2.496577 14 H 4.817684 3.090771 3.196145 2.134122 2.730991 15 O 2.045115 2.438413 2.679395 3.756740 4.112491 16 O 2.358494 3.108711 3.591345 4.360154 4.494552 17 H 2.632925 2.788520 3.261947 4.052731 4.256319 18 O 2.646274 1.446042 2.058929 2.421425 2.826385 19 O 4.000110 2.326368 2.498642 2.866967 3.431410 20 H 4.449185 2.737353 2.587501 3.568254 4.248233 11 12 13 14 15 11 C 0.000000 12 H 1.091611 0.000000 13 H 1.090440 1.771869 0.000000 14 H 1.097784 1.756925 1.760267 0.000000 15 O 4.969078 4.948068 5.742781 5.524979 0.000000 16 O 5.681708 5.848626 6.482558 6.051555 1.421255 17 H 5.287293 5.485626 6.168648 5.500978 1.876710 18 O 3.453772 3.767360 4.399151 3.515593 2.726807 19 O 3.320448 3.577071 4.343441 2.971360 3.982613 20 H 3.949859 3.967876 5.022045 3.644587 3.967435 16 17 18 19 20 16 O 0.000000 17 H 0.967484 0.000000 18 O 2.727386 2.017404 0.000000 19 O 4.014497 3.179962 1.420738 0.000000 20 H 4.024173 3.168310 1.872787 0.963617 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 0.119825 2.729440 0.170745 2 6 0 0.948916 2.178193 -0.270640 3 1 0 0.850765 2.216817 -1.356074 4 1 0 1.883950 2.657738 0.009912 5 6 0 0.942702 0.739819 0.212323 6 1 0 1.108655 0.693752 1.291494 7 6 0 -0.388775 0.053474 -0.133283 8 1 0 -0.531636 0.107574 -1.218105 9 6 0 -1.544631 0.637088 0.586099 10 1 0 -1.449943 0.736968 1.661207 11 6 0 -2.868504 0.834336 -0.047231 12 1 0 -2.773645 1.072887 -1.108226 13 1 0 -3.435264 1.629296 0.438445 14 1 0 -3.472948 -0.079705 0.018403 15 8 0 2.030556 0.098751 -0.434359 16 8 0 2.501943 -0.972385 0.372131 17 1 0 1.799810 -1.628767 0.261686 18 8 0 -0.195860 -1.338207 0.208836 19 8 0 -1.299017 -2.081685 -0.289944 20 1 0 -0.938779 -2.445252 -1.106403 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0517522 1.2279462 0.8275976 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 503.4092171319 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 = 503.3979410917 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000059 -0.000266 Ang= 0.03 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) = -497.835869904 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000020338 0.000003523 -0.000011451 2 6 0.000011100 -0.000039153 -0.000003572 3 1 -0.000005498 0.000005829 0.000051065 4 1 0.000027685 0.000006470 -0.000010517 5 6 0.000001132 -0.000100362 0.000039128 6 1 0.000010793 0.000017975 -0.000094897 7 6 0.000057164 0.000190805 0.000014713 8 1 0.000002612 0.000027872 0.000063133 9 6 -0.000027253 0.000002845 0.000027616 10 1 -0.000001641 -0.000016492 -0.000053018 11 6 0.000004063 -0.000026548 0.000021345 12 1 0.000000665 -0.000028060 0.000028318 13 1 -0.000019999 0.000053081 -0.000011519 14 1 -0.000047811 -0.000010775 -0.000044896 15 8 0.000049061 -0.000077488 -0.000084069 16 8 0.000028416 0.000208958 0.000087096 17 1 -0.000088763 -0.000104335 0.000006193 18 8 -0.000127068 -0.000192860 0.000025837 19 8 0.000103386 0.000127881 -0.000171402 20 1 0.000042293 -0.000049166 0.000120899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208958 RMS 0.000070975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173423 RMS 0.000043575 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 5 4 6 7 8 9 DE= -8.14D-06 DEPred=-7.44D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 1.7838D-01 1.0552D-01 Trust test= 1.09D+00 RLast= 3.52D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00351 0.00396 0.00590 0.00650 0.00811 Eigenvalues --- 0.00917 0.00965 0.01449 0.03166 0.04519 Eigenvalues --- 0.04781 0.05176 0.05660 0.05713 0.05967 Eigenvalues --- 0.07123 0.07332 0.07672 0.08425 0.15599 Eigenvalues --- 0.15804 0.15974 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16107 0.16757 0.17974 0.18389 Eigenvalues --- 0.19812 0.21859 0.23764 0.24050 0.26905 Eigenvalues --- 0.30353 0.32733 0.33184 0.33618 0.33797 Eigenvalues --- 0.33973 0.34038 0.34088 0.34146 0.34314 Eigenvalues --- 0.34408 0.34861 0.35534 0.35618 0.38305 Eigenvalues --- 0.40389 0.44861 0.51230 0.52042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.22497995D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00730 -0.04656 0.00249 0.03676 Iteration 1 RMS(Cart)= 0.00344765 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05805 -0.00002 -0.00006 0.00002 -0.00004 2.05802 R2 2.06083 -0.00005 -0.00008 -0.00005 -0.00014 2.06070 R3 2.05534 -0.00003 -0.00007 0.00001 -0.00006 2.05528 R4 2.86729 0.00001 -0.00010 0.00005 -0.00005 2.86725 R5 2.06514 -0.00009 -0.00011 -0.00016 -0.00027 2.06487 R6 2.90511 0.00002 -0.00020 0.00025 0.00006 2.90516 R7 2.68088 0.00002 -0.00001 0.00008 0.00007 2.68094 R8 2.07024 -0.00006 -0.00013 0.00002 -0.00011 2.07013 R9 2.79917 -0.00008 -0.00021 -0.00005 -0.00026 2.79891 R10 2.73262 -0.00012 0.00011 -0.00063 -0.00052 2.73210 R11 2.04824 -0.00005 -0.00007 -0.00008 -0.00015 2.04809 R12 2.79823 -0.00005 -0.00013 -0.00010 -0.00023 2.79801 R13 2.06285 -0.00002 -0.00008 0.00008 -0.00001 2.06284 R14 2.06063 -0.00005 -0.00007 -0.00009 -0.00016 2.06047 R15 2.07451 -0.00004 -0.00009 0.00000 -0.00009 2.07442 R16 2.68578 0.00015 0.00017 0.00049 0.00066 2.68644 R17 1.82828 -0.00013 -0.00011 -0.00006 -0.00017 1.82811 R18 2.68480 0.00017 0.00019 0.00032 0.00051 2.68532 R19 1.82097 -0.00014 -0.00015 0.00001 -0.00015 1.82083 A1 1.89330 0.00000 0.00002 0.00001 0.00003 1.89333 A2 1.90366 -0.00001 0.00002 -0.00003 -0.00001 1.90366 A3 1.92592 0.00001 0.00000 0.00009 0.00008 1.92601 A4 1.89494 0.00000 0.00004 -0.00006 -0.00003 1.89491 A5 1.92839 -0.00001 -0.00006 0.00005 0.00000 1.92838 A6 1.91706 0.00001 -0.00002 -0.00006 -0.00008 1.91698 A7 1.93228 0.00000 0.00004 0.00005 0.00009 1.93237 A8 1.93395 0.00001 -0.00007 0.00022 0.00014 1.93409 A9 1.85474 0.00003 -0.00001 0.00029 0.00028 1.85502 A10 1.91209 0.00000 0.00006 -0.00022 -0.00017 1.91192 A11 1.89088 -0.00001 -0.00001 -0.00010 -0.00010 1.89078 A12 1.93898 -0.00002 -0.00001 -0.00022 -0.00023 1.93875 A13 1.88968 0.00001 0.00006 -0.00014 -0.00008 1.88960 A14 1.97225 -0.00005 -0.00003 -0.00024 -0.00027 1.97198 A15 1.83479 0.00005 0.00007 0.00004 0.00010 1.83490 A16 1.93874 0.00001 0.00012 -0.00024 -0.00013 1.93861 A17 1.87465 -0.00001 -0.00011 0.00032 0.00021 1.87486 A18 1.94807 0.00000 -0.00011 0.00030 0.00020 1.94827 A19 2.03741 0.00002 0.00002 0.00012 0.00014 2.03755 A20 2.14410 -0.00005 -0.00003 -0.00034 -0.00037 2.14373 A21 2.08297 0.00004 -0.00003 0.00032 0.00029 2.08326 A22 1.94672 0.00000 -0.00002 -0.00003 -0.00005 1.94667 A23 1.95120 0.00000 -0.00005 0.00006 0.00000 1.95121 A24 1.93455 -0.00001 -0.00005 0.00001 -0.00004 1.93451 A25 1.89521 0.00000 0.00004 -0.00013 -0.00009 1.89512 A26 1.86284 0.00000 0.00005 -0.00012 -0.00007 1.86277 A27 1.86941 0.00002 0.00004 0.00021 0.00025 1.86966 A28 1.91371 -0.00001 -0.00001 -0.00012 -0.00013 1.91357 A29 1.77811 -0.00003 0.00005 -0.00027 -0.00022 1.77789 A30 1.89334 -0.00003 -0.00018 0.00012 -0.00005 1.89329 A31 1.77687 -0.00001 -0.00013 0.00006 -0.00008 1.77680 D1 -1.11473 0.00000 -0.00008 0.00056 0.00048 -1.11425 D2 1.01051 0.00000 -0.00003 0.00046 0.00043 1.01094 D3 3.11881 0.00000 -0.00009 0.00048 0.00040 3.11920 D4 3.07472 0.00000 -0.00006 0.00045 0.00040 3.07511 D5 -1.08322 0.00000 -0.00001 0.00035 0.00034 -1.08288 D6 1.02507 0.00000 -0.00007 0.00038 0.00031 1.02538 D7 0.98463 0.00000 -0.00006 0.00054 0.00048 0.98511 D8 3.10987 0.00000 -0.00001 0.00044 0.00043 3.11030 D9 -1.06502 0.00000 -0.00007 0.00046 0.00039 -1.06463 D10 1.00903 0.00001 -0.00045 0.00115 0.00070 1.00973 D11 -1.14613 0.00002 -0.00062 0.00173 0.00111 -1.14502 D12 3.00847 0.00002 -0.00052 0.00147 0.00095 3.00942 D13 -3.13711 0.00000 -0.00041 0.00120 0.00079 -3.13632 D14 0.99092 0.00002 -0.00058 0.00178 0.00120 0.99212 D15 -1.13767 0.00001 -0.00048 0.00152 0.00105 -1.13663 D16 -1.04857 -0.00002 -0.00039 0.00080 0.00041 -1.04817 D17 3.07945 0.00000 -0.00056 0.00138 0.00082 3.08027 D18 0.95086 -0.00001 -0.00045 0.00112 0.00066 0.95153 D19 2.65591 -0.00001 -0.00019 -0.00007 -0.00026 2.65566 D20 0.57891 -0.00001 -0.00023 -0.00023 -0.00046 0.57845 D21 -1.52223 0.00001 -0.00029 0.00024 -0.00004 -1.52227 D22 -0.89289 -0.00004 0.00008 -0.00360 -0.00351 -0.89641 D23 2.45700 -0.00004 0.00031 -0.00416 -0.00385 2.45315 D24 -3.02072 -0.00002 -0.00006 -0.00305 -0.00311 -3.02383 D25 0.32917 -0.00002 0.00017 -0.00362 -0.00345 0.32572 D26 1.17075 -0.00001 0.00008 -0.00350 -0.00343 1.16732 D27 -1.76255 -0.00001 0.00030 -0.00406 -0.00376 -1.76631 D28 -2.97141 -0.00002 0.00030 -0.00146 -0.00116 -2.97256 D29 -0.96152 0.00000 0.00035 -0.00146 -0.00111 -0.96263 D30 1.16756 0.00000 0.00036 -0.00136 -0.00101 1.16656 D31 -0.58181 -0.00003 0.00024 -0.00537 -0.00514 -0.58694 D32 -2.70755 -0.00003 0.00024 -0.00522 -0.00499 -2.71254 D33 1.49130 -0.00004 0.00025 -0.00554 -0.00529 1.48602 D34 2.77328 -0.00003 0.00046 -0.00593 -0.00546 2.76782 D35 0.64754 -0.00003 0.00046 -0.00578 -0.00531 0.64223 D36 -1.43680 -0.00004 0.00048 -0.00609 -0.00561 -1.44241 D37 1.27677 -0.00001 0.00042 -0.00062 -0.00020 1.27656 D38 1.73053 0.00001 0.00212 0.00142 0.00354 1.73407 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.017789 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-1.170216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.155133 -2.726589 0.156169 2 6 0 -0.974769 -2.162664 -0.286805 3 1 0 -0.870455 -2.195798 -1.371773 4 1 0 -1.917194 -2.632569 -0.014935 5 6 0 -0.954329 -0.727479 0.205096 6 1 0 -1.125890 -0.685980 1.283428 7 6 0 0.387115 -0.054685 -0.128536 8 1 0 0.535234 -0.103146 -1.212859 9 6 0 1.531689 -0.657457 0.592804 10 1 0 1.431351 -0.760869 1.666987 11 6 0 2.854872 -0.870398 -0.036593 12 1 0 2.760231 -1.108098 -1.097794 13 1 0 3.410742 -1.671867 0.450772 14 1 0 3.469708 0.036523 0.030461 15 8 0 -2.030662 -0.069221 -0.443670 16 8 0 -2.493940 1.002440 0.367423 17 1 0 -1.783224 1.650765 0.265392 18 8 0 0.209130 1.336531 0.222289 19 8 0 1.324812 2.069952 -0.264140 20 1 0 0.973338 2.446366 -1.078504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089055 0.000000 3 H 1.768624 1.090475 0.000000 4 H 1.772844 1.087607 1.768457 0.000000 5 C 2.153497 1.517281 2.156272 2.145901 0.000000 6 H 2.525305 2.160802 3.065108 2.470044 1.092683 7 C 2.741197 2.514628 2.776956 3.459513 1.537347 8 H 3.038634 2.716486 2.525946 3.721210 2.149229 9 C 2.705055 3.053144 3.463574 4.020598 2.517043 10 H 2.943392 3.401727 4.073253 4.188661 2.798162 11 C 3.541572 4.049532 4.173422 5.087075 3.819536 12 H 3.562482 3.964850 3.800005 5.037350 3.954789 13 H 3.730240 4.474104 4.682395 5.433851 4.472815 14 H 4.559612 4.968949 5.078044 6.012057 4.492917 15 O 3.307419 2.349898 2.594183 2.601431 1.418694 16 O 4.406847 3.571243 3.986129 3.700287 2.321501 17 H 4.671599 3.937101 4.278960 4.294588 2.519275 18 O 4.079951 3.728962 4.022920 4.509023 2.369403 19 O 5.037231 4.817014 4.923684 5.717203 3.638720 20 H 5.436665 5.066070 5.003525 5.939860 3.928971 6 7 8 9 10 6 H 0.000000 7 C 2.163646 0.000000 8 H 3.054584 1.095466 0.000000 9 C 2.745997 1.481119 2.135557 0.000000 10 H 2.586930 2.193861 3.086931 1.083804 0.000000 11 C 4.197968 2.600704 2.711641 1.480641 2.222745 12 H 4.577155 2.771429 2.444132 2.137876 3.087152 13 H 4.716601 3.477527 3.673841 2.140104 2.495413 14 H 4.817827 3.088038 3.190062 2.133953 2.732938 15 O 2.044962 2.438271 2.678922 3.756413 4.113245 16 O 2.358260 3.108692 3.591031 4.360245 4.495112 17 H 2.632274 2.788209 3.261392 4.052620 4.256047 18 O 2.645534 1.445765 2.058802 2.421245 2.824901 19 O 3.999509 2.326316 2.499172 2.866341 3.428432 20 H 4.449390 2.738859 2.590367 3.569137 4.246628 11 12 13 14 15 11 C 0.000000 12 H 1.091607 0.000000 13 H 1.090353 1.771739 0.000000 14 H 1.097736 1.756837 1.760322 0.000000 15 O 4.967498 4.945685 5.742593 5.521780 0.000000 16 O 5.681596 5.848722 6.482602 6.050755 1.421602 17 H 5.287664 5.487494 6.168593 5.500388 1.876791 18 O 3.455069 3.771863 4.399202 3.515421 2.726959 19 O 3.322426 3.585444 4.343203 2.970219 3.983403 20 H 3.953058 3.978389 5.023890 3.642666 3.969283 16 17 18 19 20 16 O 0.000000 17 H 0.967395 0.000000 18 O 2.727502 2.017443 0.000000 19 O 4.015137 3.180568 1.421009 0.000000 20 H 4.024629 3.168228 1.872914 0.963540 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 0.116803 2.728975 0.173484 2 6 0 0.946076 2.178991 -0.269083 3 1 0 0.847047 2.218531 -1.354332 4 1 0 1.880821 2.659206 0.011155 5 6 0 0.941849 0.740175 0.212508 6 1 0 1.108263 0.693198 1.291422 7 6 0 -0.388893 0.052325 -0.133067 8 1 0 -0.531926 0.106613 -1.217797 9 6 0 -1.545044 0.634913 0.586391 10 1 0 -1.451723 0.731930 1.661803 11 6 0 -2.867573 0.835057 -0.048556 12 1 0 -2.770471 1.081569 -1.107522 13 1 0 -3.436450 1.625686 0.441499 14 1 0 -3.470821 -0.080274 0.008770 15 8 0 2.030110 0.100695 -0.435138 16 8 0 2.503112 -0.970605 0.370801 17 1 0 1.801497 -1.627410 0.260370 18 8 0 -0.194548 -1.338925 0.208828 19 8 0 -1.297953 -2.083352 -0.288758 20 1 0 -0.937298 -2.449301 -1.103877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0507643 1.2284916 0.8276072 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 503.4115216551 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 = 503.4002447198 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000161 -0.000012 -0.000322 Ang= -0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835871771 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000010948 0.000007859 -0.000003239 2 6 -0.000009685 -0.000011943 0.000002832 3 1 0.000000788 -0.000000253 0.000002843 4 1 0.000008055 -0.000006339 -0.000004119 5 6 0.000007316 -0.000006158 -0.000012450 6 1 -0.000004786 0.000000501 -0.000005135 7 6 0.000023519 0.000107739 -0.000032290 8 1 0.000001947 0.000028237 0.000023138 9 6 0.000010535 0.000007228 0.000054557 10 1 -0.000010475 -0.000017285 -0.000010302 11 6 0.000037058 -0.000061044 0.000020229 12 1 0.000003173 -0.000025527 -0.000001662 13 1 0.000004581 0.000034400 -0.000003835 14 1 -0.000019750 0.000016069 -0.000042737 15 8 -0.000035578 0.000031566 0.000020291 16 8 0.000039145 -0.000003509 -0.000021908 17 1 -0.000030554 -0.000042204 0.000000555 18 8 -0.000056461 -0.000048341 0.000015932 19 8 0.000039224 0.000035291 -0.000066604 20 1 0.000002897 -0.000046285 0.000063904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107739 RMS 0.000030433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072867 RMS 0.000022002 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 5 4 6 7 8 9 10 DE= -1.87D-06 DEPred=-1.17D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.7838D-01 4.9337D-02 Trust test= 1.60D+00 RLast= 1.64D-02 DXMaxT set to 1.06D-01 ITU= 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00128 0.00365 0.00410 0.00665 0.00817 Eigenvalues --- 0.00914 0.00965 0.01463 0.03180 0.04514 Eigenvalues --- 0.04792 0.05222 0.05662 0.05718 0.05984 Eigenvalues --- 0.07128 0.07319 0.07760 0.08419 0.15527 Eigenvalues --- 0.15716 0.15986 0.15997 0.16000 0.16003 Eigenvalues --- 0.16066 0.16181 0.17020 0.17966 0.18609 Eigenvalues --- 0.20023 0.21861 0.23604 0.24329 0.27357 Eigenvalues --- 0.30380 0.33035 0.33185 0.33656 0.33780 Eigenvalues --- 0.33904 0.34083 0.34119 0.34296 0.34378 Eigenvalues --- 0.34410 0.34884 0.35633 0.37456 0.38529 Eigenvalues --- 0.44482 0.50174 0.51654 0.52348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.12810073D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.25653 -1.83001 -0.18775 -0.10936 -0.12941 Iteration 1 RMS(Cart)= 0.01561302 RMS(Int)= 0.00021839 Iteration 2 RMS(Cart)= 0.00023830 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00001 0.00006 -0.00018 -0.00012 2.05789 R2 2.06070 0.00000 -0.00013 -0.00007 -0.00020 2.06050 R3 2.05528 0.00000 0.00002 -0.00010 -0.00009 2.05519 R4 2.86725 0.00001 -0.00018 -0.00012 -0.00030 2.86695 R5 2.06487 0.00000 -0.00039 -0.00004 -0.00043 2.06444 R6 2.90516 0.00004 0.00047 0.00015 0.00062 2.90579 R7 2.68094 0.00002 0.00023 -0.00006 0.00018 2.68112 R8 2.07013 -0.00002 0.00011 -0.00016 -0.00006 2.07007 R9 2.79891 0.00005 -0.00032 0.00034 0.00002 2.79893 R10 2.73210 -0.00005 -0.00164 -0.00075 -0.00239 2.72971 R11 2.04809 -0.00001 -0.00020 -0.00012 -0.00033 2.04777 R12 2.79801 0.00004 -0.00045 0.00016 -0.00029 2.79772 R13 2.06284 0.00001 0.00023 0.00003 0.00026 2.06310 R14 2.06047 -0.00002 -0.00025 -0.00029 -0.00054 2.05993 R15 2.07442 0.00000 0.00000 -0.00006 -0.00007 2.07435 R16 2.68644 -0.00005 0.00163 -0.00046 0.00117 2.68761 R17 1.82811 -0.00005 0.00000 -0.00031 -0.00031 1.82780 R18 2.68532 0.00003 0.00087 -0.00018 0.00069 2.68601 R19 1.82083 -0.00007 0.00016 -0.00045 -0.00029 1.82054 A1 1.89333 0.00000 0.00011 0.00001 0.00012 1.89345 A2 1.90366 0.00000 0.00003 -0.00006 -0.00003 1.90363 A3 1.92601 -0.00001 0.00014 -0.00014 0.00000 1.92601 A4 1.89491 0.00000 -0.00009 0.00001 -0.00008 1.89483 A5 1.92838 0.00000 0.00021 0.00002 0.00023 1.92862 A6 1.91698 0.00001 -0.00040 0.00016 -0.00024 1.91674 A7 1.93237 0.00000 0.00023 -0.00001 0.00022 1.93259 A8 1.93409 0.00000 0.00024 0.00004 0.00027 1.93436 A9 1.85502 -0.00001 0.00044 -0.00013 0.00031 1.85532 A10 1.91192 0.00000 -0.00036 0.00000 -0.00037 1.91156 A11 1.89078 -0.00001 0.00007 -0.00013 -0.00005 1.89073 A12 1.93875 0.00002 -0.00060 0.00023 -0.00037 1.93838 A13 1.88960 -0.00001 -0.00039 -0.00034 -0.00073 1.88887 A14 1.97198 0.00000 -0.00067 0.00010 -0.00057 1.97141 A15 1.83490 0.00002 -0.00019 -0.00005 -0.00023 1.83466 A16 1.93861 0.00000 -0.00053 0.00009 -0.00044 1.93817 A17 1.87486 0.00000 0.00109 0.00002 0.00112 1.87598 A18 1.94827 -0.00001 0.00077 0.00014 0.00091 1.94918 A19 2.03755 -0.00001 0.00041 -0.00003 0.00038 2.03792 A20 2.14373 -0.00002 -0.00101 -0.00031 -0.00132 2.14241 A21 2.08326 0.00002 0.00083 0.00056 0.00139 2.08464 A22 1.94667 0.00000 -0.00006 -0.00014 -0.00019 1.94647 A23 1.95121 0.00002 -0.00003 0.00043 0.00039 1.95160 A24 1.93451 -0.00001 0.00002 -0.00014 -0.00012 1.93439 A25 1.89512 -0.00001 -0.00031 -0.00014 -0.00045 1.89467 A26 1.86277 -0.00001 -0.00022 -0.00039 -0.00061 1.86216 A27 1.86966 0.00001 0.00061 0.00037 0.00098 1.87064 A28 1.91357 -0.00001 -0.00037 0.00011 -0.00025 1.91332 A29 1.77789 -0.00002 -0.00064 0.00031 -0.00034 1.77755 A30 1.89329 -0.00007 0.00020 -0.00050 -0.00030 1.89299 A31 1.77680 -0.00005 -0.00008 -0.00058 -0.00066 1.77614 D1 -1.11425 0.00000 0.00186 0.00068 0.00254 -1.11171 D2 1.01094 -0.00001 0.00172 0.00069 0.00241 1.01336 D3 3.11920 0.00001 0.00140 0.00092 0.00231 3.12152 D4 3.07511 0.00000 0.00150 0.00075 0.00224 3.07736 D5 -1.08288 0.00000 0.00136 0.00076 0.00211 -1.08077 D6 1.02538 0.00001 0.00103 0.00098 0.00201 1.02739 D7 0.98511 0.00000 0.00173 0.00062 0.00236 0.98746 D8 3.11030 -0.00001 0.00159 0.00064 0.00223 3.11252 D9 -1.06463 0.00001 0.00127 0.00086 0.00212 -1.06250 D10 1.00973 0.00000 0.00052 -0.00169 -0.00118 1.00855 D11 -1.14502 0.00000 0.00193 -0.00163 0.00030 -1.14472 D12 3.00942 0.00000 0.00150 -0.00184 -0.00034 3.00908 D13 -3.13632 0.00000 0.00072 -0.00169 -0.00097 -3.13729 D14 0.99212 0.00000 0.00214 -0.00163 0.00051 0.99262 D15 -1.13663 0.00000 0.00171 -0.00184 -0.00013 -1.13676 D16 -1.04817 0.00001 0.00020 -0.00170 -0.00150 -1.04967 D17 3.08027 0.00000 0.00162 -0.00164 -0.00003 3.08024 D18 0.95153 0.00001 0.00118 -0.00185 -0.00066 0.95086 D19 2.65566 -0.00001 -0.00118 -0.00077 -0.00195 2.65371 D20 0.57845 0.00000 -0.00173 -0.00061 -0.00235 0.57610 D21 -1.52227 -0.00001 -0.00097 -0.00067 -0.00164 -1.52391 D22 -0.89641 -0.00003 -0.00905 -0.00729 -0.01634 -0.91275 D23 2.45315 -0.00003 -0.01037 -0.00858 -0.01895 2.43420 D24 -3.02383 -0.00002 -0.00767 -0.00699 -0.01466 -3.03850 D25 0.32572 -0.00003 -0.00899 -0.00828 -0.01727 0.30845 D26 1.16732 -0.00001 -0.00921 -0.00718 -0.01639 1.15093 D27 -1.76631 -0.00002 -0.01053 -0.00847 -0.01900 -1.78531 D28 -2.97256 0.00000 -0.00343 0.00033 -0.00309 -2.97566 D29 -0.96263 0.00000 -0.00347 -0.00006 -0.00353 -0.96617 D30 1.16656 0.00000 -0.00293 0.00015 -0.00277 1.16378 D31 -0.58694 -0.00002 -0.01385 -0.01028 -0.02414 -0.61108 D32 -2.71254 -0.00003 -0.01339 -0.01031 -0.02370 -2.73623 D33 1.48602 -0.00004 -0.01415 -0.01096 -0.02511 1.46090 D34 2.76782 -0.00003 -0.01515 -0.01154 -0.02669 2.74113 D35 0.64223 -0.00003 -0.01469 -0.01156 -0.02625 0.61598 D36 -1.44241 -0.00004 -0.01545 -0.01221 -0.02766 -1.47007 D37 1.27656 0.00000 0.00100 0.00174 0.00275 1.27931 D38 1.73407 -0.00001 0.00651 -0.00396 0.00255 1.73662 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.087326 0.001800 NO RMS Displacement 0.015625 0.001200 NO Predicted change in Energy=-3.572361D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.149713 -2.724208 0.154591 2 6 0 -0.968354 -2.160935 -0.290886 3 1 0 -0.859701 -2.192295 -1.375376 4 1 0 -1.911100 -2.632685 -0.023550 5 6 0 -0.952412 -0.726701 0.203464 6 1 0 -1.126013 -0.687259 1.281318 7 6 0 0.388181 -0.049543 -0.126259 8 1 0 0.538527 -0.097082 -1.210287 9 6 0 1.532438 -0.651359 0.596406 10 1 0 1.436607 -0.743104 1.671885 11 6 0 2.849829 -0.880703 -0.038993 12 1 0 2.745098 -1.154309 -1.090695 13 1 0 3.413687 -1.663429 0.468599 14 1 0 3.461336 0.030419 -0.009591 15 8 0 -2.028966 -0.069524 -0.446232 16 8 0 -2.497849 0.998335 0.367736 17 1 0 -1.789979 1.649837 0.267720 18 8 0 0.205413 1.339357 0.226076 19 8 0 1.322429 2.076065 -0.253344 20 1 0 0.973171 2.454880 -1.067369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088991 0.000000 3 H 1.768563 1.090370 0.000000 4 H 1.772737 1.087560 1.768281 0.000000 5 C 2.153311 1.517123 2.156222 2.145552 0.000000 6 H 2.524250 2.160649 3.064976 2.470572 1.092457 7 C 2.742633 2.515008 2.776489 3.459750 1.537677 8 H 3.039466 2.715783 2.524325 3.719987 2.148956 9 C 2.705833 3.052878 3.461898 4.020939 2.516855 10 H 2.956918 3.412705 4.081543 4.201448 2.804272 11 C 3.526079 4.034968 4.155335 5.073079 3.813075 12 H 3.520688 3.929722 3.762052 5.000457 3.940720 13 H 3.731175 4.475110 4.684207 5.434614 4.473318 14 H 4.544733 4.950082 5.047494 5.996281 4.483280 15 O 3.307556 2.350113 2.595505 2.600452 1.418786 16 O 4.406416 3.571292 3.987742 3.698876 2.321877 17 H 4.672851 3.938158 4.281023 4.294124 2.520631 18 O 4.079679 3.727871 4.021403 4.507667 2.368474 19 O 5.037483 4.816769 4.923368 5.716716 3.638554 20 H 5.438474 5.067365 5.005050 5.940698 3.930056 6 7 8 9 10 6 H 0.000000 7 C 2.163501 0.000000 8 H 3.054029 1.095436 0.000000 9 C 2.745497 1.481131 2.135233 0.000000 10 H 2.592813 2.193980 3.087201 1.083632 0.000000 11 C 4.193800 2.599645 2.707048 1.480490 2.223339 12 H 4.563998 2.775914 2.449691 2.137712 3.084330 13 H 4.714053 3.480254 3.679490 2.140027 2.490731 14 H 4.819261 3.076408 3.162395 2.133706 2.743215 15 O 2.044834 2.438316 2.678910 3.756225 4.117077 16 O 2.357497 3.109864 3.593004 4.360848 4.495927 17 H 2.632536 2.790608 3.264685 4.054873 4.255432 18 O 2.644504 1.444502 2.058509 2.420968 2.818305 19 O 3.998251 2.325334 2.500562 2.864441 3.415737 20 H 4.449262 2.738619 2.592653 3.567863 4.236199 11 12 13 14 15 11 C 0.000000 12 H 1.091745 0.000000 13 H 1.090067 1.771331 0.000000 14 H 1.097701 1.756520 1.760698 0.000000 15 O 4.962509 4.937993 5.744556 5.508545 0.000000 16 O 5.682770 5.852298 6.483936 6.049060 1.422223 17 H 5.293914 5.502313 6.172214 5.502339 1.876977 18 O 3.462927 3.795030 4.400973 3.517086 2.725691 19 O 3.334873 3.627735 4.344926 2.969682 3.984044 20 H 3.963018 4.020760 5.027503 3.631511 3.971303 16 17 18 19 20 16 O 0.000000 17 H 0.967232 0.000000 18 O 2.728368 2.019833 0.000000 19 O 4.017682 3.184378 1.421375 0.000000 20 H 4.028527 3.172626 1.872657 0.963389 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 0.101713 2.726982 0.179936 2 6 0 0.932155 2.181907 -0.266335 3 1 0 0.829477 2.222858 -1.351087 4 1 0 1.865400 2.666215 0.011673 5 6 0 0.936862 0.742497 0.212977 6 1 0 1.104651 0.694600 1.291409 7 6 0 -0.390416 0.046955 -0.131991 8 1 0 -0.535050 0.103393 -1.216369 9 6 0 -1.548713 0.622321 0.589849 10 1 0 -1.460826 0.704336 1.666792 11 6 0 -2.865883 0.836696 -0.051210 12 1 0 -2.759391 1.123000 -1.099350 13 1 0 -3.445562 1.604707 0.461016 14 1 0 -3.462481 -0.084584 -0.035034 15 8 0 2.027942 0.109905 -0.436889 16 8 0 2.509464 -0.958606 0.368802 17 1 0 1.813019 -1.620537 0.257677 18 8 0 -0.186928 -1.342383 0.207009 19 8 0 -1.288789 -2.092230 -0.286892 20 1 0 -0.928493 -2.456708 -1.102649 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0467566 1.2301086 0.8277076 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 503.4102367905 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 = 503.3989561196 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000798 -0.000015 -0.001949 Ang= -0.24 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) = -497.835876163 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000030464 -0.000008119 0.000012018 2 6 -0.000037869 -0.000017007 0.000019958 3 1 0.000005924 -0.000002371 -0.000068773 4 1 -0.000012430 -0.000036180 0.000008365 5 6 0.000039497 0.000157425 -0.000110743 6 1 -0.000040932 -0.000023552 0.000113428 7 6 -0.000131590 -0.000283873 -0.000082110 8 1 0.000016589 0.000054211 -0.000028856 9 6 0.000031180 0.000035089 0.000059635 10 1 -0.000033502 -0.000000207 0.000052552 11 6 0.000087039 -0.000101097 -0.000004518 12 1 0.000004559 -0.000012844 -0.000049592 13 1 0.000030370 -0.000002504 0.000014380 14 1 0.000022075 0.000054246 -0.000022641 15 8 -0.000198937 0.000248479 0.000247963 16 8 0.000081136 -0.000355767 -0.000246837 17 1 0.000107343 0.000045706 -0.000001830 18 8 0.000080561 0.000286135 0.000075280 19 8 -0.000066542 -0.000066173 0.000076669 20 1 -0.000014934 0.000028401 -0.000064349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355767 RMS 0.000107356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438370 RMS 0.000068176 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 5 4 6 7 8 9 10 11 DE= -4.39D-06 DEPred=-3.57D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 1.7838D-01 2.2920D-01 Trust test= 1.23D+00 RLast= 7.64D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00081 0.00370 0.00416 0.00609 0.00838 Eigenvalues --- 0.00916 0.00964 0.01570 0.03192 0.04507 Eigenvalues --- 0.04994 0.05230 0.05667 0.05720 0.05987 Eigenvalues --- 0.07134 0.07317 0.07763 0.08411 0.15665 Eigenvalues --- 0.15838 0.15988 0.16000 0.16002 0.16019 Eigenvalues --- 0.16103 0.16142 0.17078 0.18104 0.18647 Eigenvalues --- 0.20091 0.22040 0.23999 0.24180 0.27225 Eigenvalues --- 0.30339 0.33177 0.33230 0.33656 0.33888 Eigenvalues --- 0.33914 0.34066 0.34120 0.34297 0.34383 Eigenvalues --- 0.34428 0.34911 0.35707 0.37447 0.38785 Eigenvalues --- 0.43880 0.50389 0.51860 0.52366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.81816047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34113 -0.39132 -0.24470 0.20461 0.09028 Iteration 1 RMS(Cart)= 0.00907838 RMS(Int)= 0.00006929 Iteration 2 RMS(Cart)= 0.00007591 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 0.00003 -0.00001 0.00010 0.00008 2.05798 R2 2.06050 0.00007 0.00000 0.00016 0.00015 2.06065 R3 2.05519 0.00003 0.00002 0.00004 0.00006 2.05525 R4 2.86695 0.00007 0.00018 -0.00020 -0.00001 2.86693 R5 2.06444 0.00012 -0.00005 0.00028 0.00023 2.06467 R6 2.90579 0.00001 0.00038 0.00003 0.00041 2.90620 R7 2.68112 -0.00002 0.00002 0.00002 0.00003 2.68115 R8 2.07007 0.00003 0.00003 0.00016 0.00019 2.07026 R9 2.79893 0.00015 0.00031 0.00012 0.00043 2.79936 R10 2.72971 0.00026 -0.00071 0.00022 -0.00049 2.72922 R11 2.04777 0.00006 -0.00004 0.00006 0.00002 2.04779 R12 2.79772 0.00016 0.00015 0.00014 0.00029 2.79801 R13 2.06310 0.00005 0.00011 0.00023 0.00034 2.06344 R14 2.05993 0.00002 -0.00010 -0.00008 -0.00018 2.05975 R15 2.07435 0.00006 0.00004 0.00014 0.00018 2.07454 R16 2.68761 -0.00044 -0.00011 -0.00050 -0.00061 2.68700 R17 1.82780 0.00011 -0.00012 0.00036 0.00023 1.82804 R18 2.68601 -0.00009 -0.00002 -0.00009 -0.00012 2.68589 R19 1.82054 0.00007 -0.00009 0.00027 0.00018 1.82072 A1 1.89345 0.00000 -0.00003 0.00005 0.00002 1.89347 A2 1.90363 -0.00001 -0.00009 0.00004 -0.00005 1.90358 A3 1.92601 -0.00002 0.00005 -0.00025 -0.00020 1.92581 A4 1.89483 -0.00001 -0.00009 0.00009 0.00000 1.89482 A5 1.92862 0.00000 0.00005 0.00011 0.00016 1.92878 A6 1.91674 0.00004 0.00011 -0.00004 0.00007 1.91681 A7 1.93259 0.00000 -0.00001 -0.00004 -0.00005 1.93254 A8 1.93436 -0.00001 0.00037 -0.00052 -0.00015 1.93421 A9 1.85532 0.00000 0.00029 -0.00023 0.00005 1.85538 A10 1.91156 0.00001 -0.00027 0.00020 -0.00007 1.91149 A11 1.89073 0.00000 -0.00024 0.00044 0.00020 1.89093 A12 1.93838 0.00001 -0.00013 0.00016 0.00003 1.93841 A13 1.88887 0.00000 -0.00025 -0.00001 -0.00025 1.88862 A14 1.97141 0.00004 -0.00004 -0.00002 -0.00007 1.97134 A15 1.83466 0.00001 -0.00002 -0.00002 -0.00003 1.83463 A16 1.93817 0.00001 -0.00022 0.00007 -0.00014 1.93803 A17 1.87598 -0.00001 0.00019 0.00028 0.00047 1.87645 A18 1.94918 -0.00005 0.00034 -0.00029 0.00005 1.94923 A19 2.03792 -0.00006 0.00002 -0.00015 -0.00013 2.03780 A20 2.14241 0.00005 -0.00025 -0.00025 -0.00050 2.14191 A21 2.08464 0.00001 0.00040 0.00051 0.00091 2.08555 A22 1.94647 0.00001 -0.00007 0.00006 -0.00001 1.94646 A23 1.95160 0.00002 0.00028 0.00002 0.00029 1.95190 A24 1.93439 -0.00001 0.00000 -0.00017 -0.00017 1.93422 A25 1.89467 0.00000 -0.00016 -0.00002 -0.00018 1.89449 A26 1.86216 -0.00001 -0.00027 -0.00017 -0.00045 1.86171 A27 1.87064 0.00000 0.00020 0.00029 0.00049 1.87113 A28 1.91332 -0.00009 -0.00002 -0.00014 -0.00016 1.91316 A29 1.77755 -0.00005 -0.00007 -0.00005 -0.00012 1.77743 A30 1.89299 0.00001 0.00009 0.00032 0.00042 1.89341 A31 1.77614 0.00002 0.00005 0.00024 0.00030 1.77643 D1 -1.11171 -0.00001 0.00050 -0.00033 0.00017 -1.11154 D2 1.01336 -0.00001 0.00040 -0.00046 -0.00006 1.01330 D3 3.12152 0.00000 0.00063 -0.00070 -0.00007 3.12144 D4 3.07736 0.00000 0.00048 -0.00031 0.00017 3.07753 D5 -1.08077 0.00000 0.00037 -0.00043 -0.00006 -1.08082 D6 1.02739 0.00001 0.00060 -0.00067 -0.00007 1.02732 D7 0.98746 -0.00001 0.00049 -0.00046 0.00003 0.98749 D8 3.11252 -0.00001 0.00039 -0.00059 -0.00020 3.11232 D9 -1.06250 0.00000 0.00061 -0.00083 -0.00021 -1.06272 D10 1.00855 0.00002 0.00083 0.00002 0.00085 1.00940 D11 -1.14472 -0.00002 0.00132 -0.00005 0.00127 -1.14346 D12 3.00908 0.00001 0.00093 0.00033 0.00126 3.01034 D13 -3.13729 0.00001 0.00088 -0.00024 0.00064 -3.13665 D14 0.99262 -0.00002 0.00136 -0.00031 0.00105 0.99367 D15 -1.13676 0.00001 0.00098 0.00007 0.00105 -1.13571 D16 -1.04967 0.00002 0.00032 0.00054 0.00086 -1.04880 D17 3.08024 -0.00002 0.00081 0.00046 0.00127 3.08152 D18 0.95086 0.00001 0.00042 0.00085 0.00127 0.95214 D19 2.65371 0.00004 0.00048 0.00147 0.00195 2.65566 D20 0.57610 0.00005 0.00046 0.00142 0.00188 0.57798 D21 -1.52391 0.00004 0.00103 0.00079 0.00182 -1.52209 D22 -0.91275 0.00000 -0.00480 -0.00456 -0.00936 -0.92211 D23 2.43420 -0.00001 -0.00580 -0.00525 -0.01105 2.42315 D24 -3.03850 -0.00003 -0.00428 -0.00459 -0.00887 -3.04737 D25 0.30845 -0.00004 -0.00528 -0.00528 -0.01056 0.29789 D26 1.15093 0.00000 -0.00461 -0.00480 -0.00941 1.14152 D27 -1.78531 0.00000 -0.00561 -0.00549 -0.01110 -1.79641 D28 -2.97566 0.00002 -0.00106 0.00157 0.00051 -2.97514 D29 -0.96617 0.00002 -0.00126 0.00168 0.00042 -0.96575 D30 1.16378 -0.00001 -0.00120 0.00178 0.00058 1.16437 D31 -0.61108 0.00000 -0.00696 -0.00673 -0.01369 -0.62477 D32 -2.73623 -0.00002 -0.00690 -0.00677 -0.01367 -2.74990 D33 1.46090 -0.00002 -0.00734 -0.00702 -0.01437 1.44654 D34 2.74113 0.00000 -0.00794 -0.00736 -0.01530 2.72583 D35 0.61598 -0.00002 -0.00788 -0.00739 -0.01528 0.60070 D36 -1.47007 -0.00002 -0.00833 -0.00765 -0.01598 -1.48605 D37 1.27931 -0.00005 -0.00113 -0.00366 -0.00479 1.27452 D38 1.73662 -0.00001 -0.00281 0.00507 0.00226 1.73888 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.050133 0.001800 NO RMS Displacement 0.009082 0.001200 NO Predicted change in Energy=-1.352804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.145592 -2.722097 0.153798 2 6 0 -0.964576 -2.160057 -0.292715 3 1 0 -0.854145 -2.190648 -1.377128 4 1 0 -1.906889 -2.633721 -0.027109 5 6 0 -0.951854 -0.726153 0.202660 6 1 0 -1.127087 -0.687828 1.280413 7 6 0 0.388403 -0.046615 -0.124530 8 1 0 0.539907 -0.092579 -1.208564 9 6 0 1.532792 -0.648389 0.598427 10 1 0 1.439465 -0.733877 1.674652 11 6 0 2.846918 -0.887272 -0.040563 12 1 0 2.736374 -1.180838 -1.086460 13 1 0 3.415500 -1.659208 0.477958 14 1 0 3.456486 0.025704 -0.032508 15 8 0 -2.028425 -0.070250 -0.448331 16 8 0 -2.498434 0.997578 0.364462 17 1 0 -1.788652 1.647714 0.267974 18 8 0 0.203481 1.341175 0.229989 19 8 0 1.319420 2.080761 -0.247322 20 1 0 0.969536 2.462359 -1.059890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089035 0.000000 3 H 1.768678 1.090451 0.000000 4 H 1.772768 1.087593 1.768370 0.000000 5 C 2.153193 1.517115 2.156391 2.145624 0.000000 6 H 2.524053 2.160695 3.065207 2.470669 1.092578 7 C 2.742412 2.515050 2.776654 3.459910 1.537893 8 H 3.039787 2.716011 2.524617 3.720222 2.149028 9 C 2.704613 3.052232 3.461047 4.020478 2.517170 10 H 2.962840 3.418177 4.086097 4.207551 2.808065 11 C 3.515604 4.026295 4.145246 5.064479 3.809959 12 H 3.495632 3.909722 3.741127 4.979255 3.933395 13 H 3.730440 4.475472 4.685471 5.434389 4.474389 14 H 4.534322 4.938729 5.030085 5.986515 4.478175 15 O 3.307554 2.350167 2.595705 2.600689 1.418803 16 O 4.406385 3.571451 3.987682 3.699944 2.321495 17 H 4.669897 3.936063 4.279333 4.293220 2.517884 18 O 4.078951 3.727762 4.021837 4.507723 2.368416 19 O 5.037321 4.816974 4.924001 5.716984 3.638672 20 H 5.440141 5.069130 5.007687 5.942263 3.930952 6 7 8 9 10 6 H 0.000000 7 C 2.163730 0.000000 8 H 3.054210 1.095535 0.000000 9 C 2.746200 1.481359 2.135407 0.000000 10 H 2.597062 2.194109 3.087621 1.083641 0.000000 11 C 4.192549 2.599625 2.705192 1.480642 2.224054 12 H 4.557573 2.779342 2.454320 2.137979 3.083096 13 H 4.714086 3.482350 3.683438 2.140294 2.488579 14 H 4.820998 3.070314 3.146988 2.133795 2.749496 15 O 2.045085 2.438537 2.678578 3.756622 4.119917 16 O 2.357998 3.108581 3.590873 4.360588 4.496841 17 H 2.630107 2.786463 3.260517 4.051330 4.251054 18 O 2.643985 1.444244 2.058705 2.420987 2.814347 19 O 3.998056 2.325424 2.501007 2.865149 3.410364 20 H 4.449328 2.739993 2.595071 3.569877 4.232550 11 12 13 14 15 11 C 0.000000 12 H 1.091925 0.000000 13 H 1.089970 1.771285 0.000000 14 H 1.097799 1.756450 1.761018 0.000000 15 O 4.960117 4.933956 5.746226 5.501487 0.000000 16 O 5.682384 5.852681 6.484289 6.046750 1.421899 17 H 5.292434 5.505548 6.169524 5.498425 1.876695 18 O 3.467986 3.809085 4.402368 3.518722 2.726471 19 O 3.344431 3.653757 4.348213 2.972618 3.984384 20 H 3.972860 4.049112 5.033391 3.630113 3.971886 16 17 18 19 20 16 O 0.000000 17 H 0.967355 0.000000 18 O 2.726992 2.015938 0.000000 19 O 4.015416 3.180121 1.421313 0.000000 20 H 4.025068 3.167723 1.872880 0.963485 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 0.090569 2.725263 0.183426 2 6 0 0.923032 2.184202 -0.264074 3 1 0 0.819425 2.225955 -1.348788 4 1 0 1.854410 2.672204 0.013857 5 6 0 0.933998 0.744369 0.213838 6 1 0 1.102584 0.696182 1.292255 7 6 0 -0.390941 0.043820 -0.130958 8 1 0 -0.535905 0.100166 -1.215397 9 6 0 -1.551374 0.615116 0.591150 10 1 0 -1.467002 0.689192 1.668959 11 6 0 -2.865395 0.837058 -0.054134 12 1 0 -2.753295 1.145401 -1.095603 13 1 0 -3.451956 1.591786 0.469665 14 1 0 -3.457668 -0.087238 -0.061399 15 8 0 2.027158 0.116804 -0.437443 16 8 0 2.511690 -0.951854 0.365674 17 1 0 1.814976 -1.613981 0.256347 18 8 0 -0.182283 -1.344477 0.208058 19 8 0 -1.280793 -2.099011 -0.285991 20 1 0 -0.918250 -2.464016 -1.100630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0431881 1.2316902 0.8277779 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 503.4130450548 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 = 503.4017614511 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000420 0.000090 -0.001343 Ang= -0.16 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) = -497.835877941 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000005859 -0.000003518 -0.000002047 2 6 -0.000022649 -0.000044051 -0.000002581 3 1 -0.000001071 0.000009210 -0.000017248 4 1 0.000005367 -0.000021225 -0.000000327 5 6 0.000042090 0.000138315 -0.000098346 6 1 -0.000038173 -0.000016693 0.000042051 7 6 -0.000043706 -0.000382974 -0.000123319 8 1 -0.000001523 0.000068497 0.000036779 9 6 0.000015467 0.000069810 0.000033845 10 1 -0.000017124 0.000004732 0.000015026 11 6 0.000053172 -0.000046633 -0.000017261 12 1 -0.000001744 0.000001806 -0.000008585 13 1 0.000006807 0.000004865 0.000007307 14 1 0.000001794 0.000014480 -0.000010955 15 8 -0.000061087 0.000080324 0.000176954 16 8 0.000059039 -0.000143730 -0.000131828 17 1 -0.000003827 0.000040990 0.000008683 18 8 0.000023842 0.000308584 0.000071930 19 8 -0.000009024 -0.000042276 0.000001708 20 1 -0.000013507 -0.000040510 0.000018214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382974 RMS 0.000082634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238616 RMS 0.000045236 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 5 4 6 7 8 9 10 11 12 DE= -1.78D-06 DEPred=-1.35D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 3.0000D-01 1.3313D-01 Trust test= 1.31D+00 RLast= 4.44D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00057 0.00385 0.00425 0.00638 0.00845 Eigenvalues --- 0.00916 0.00965 0.01514 0.03214 0.04509 Eigenvalues --- 0.05081 0.05284 0.05665 0.05721 0.06027 Eigenvalues --- 0.07130 0.07314 0.07763 0.08425 0.15644 Eigenvalues --- 0.15950 0.15998 0.16001 0.16010 0.16024 Eigenvalues --- 0.16114 0.16414 0.17123 0.18050 0.18728 Eigenvalues --- 0.20104 0.22047 0.24378 0.24921 0.28341 Eigenvalues --- 0.30426 0.33105 0.33242 0.33675 0.33897 Eigenvalues --- 0.33965 0.34100 0.34120 0.34293 0.34392 Eigenvalues --- 0.34428 0.34906 0.35885 0.38020 0.39777 Eigenvalues --- 0.42744 0.45701 0.51934 0.52605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.34250784D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19140 0.12217 -1.00868 0.66190 0.03322 Iteration 1 RMS(Cart)= 0.00595798 RMS(Int)= 0.00003353 Iteration 2 RMS(Cart)= 0.00003629 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05798 0.00001 0.00001 0.00003 0.00005 2.05802 R2 2.06065 0.00002 0.00007 -0.00002 0.00005 2.06071 R3 2.05525 0.00000 0.00004 -0.00002 0.00002 2.05527 R4 2.86693 0.00006 -0.00004 0.00019 0.00015 2.86709 R5 2.06467 0.00005 0.00012 0.00000 0.00011 2.06479 R6 2.90620 -0.00001 0.00028 -0.00014 0.00014 2.90633 R7 2.68115 -0.00003 0.00002 -0.00008 -0.00007 2.68108 R8 2.07026 -0.00004 0.00011 -0.00015 -0.00004 2.07022 R9 2.79936 0.00004 0.00031 -0.00017 0.00014 2.79950 R10 2.72922 0.00024 -0.00048 0.00058 0.00010 2.72932 R11 2.04779 0.00002 0.00001 -0.00003 -0.00002 2.04777 R12 2.79801 0.00007 0.00016 0.00001 0.00016 2.79817 R13 2.06344 0.00001 0.00016 0.00002 0.00018 2.06362 R14 2.05975 0.00000 -0.00008 -0.00007 -0.00014 2.05960 R15 2.07454 0.00001 0.00009 -0.00001 0.00008 2.07462 R16 2.68700 -0.00017 -0.00027 -0.00009 -0.00036 2.68664 R17 1.82804 0.00002 0.00007 0.00002 0.00009 1.82813 R18 2.68589 -0.00007 -0.00020 0.00012 -0.00008 2.68581 R19 1.82072 -0.00003 0.00006 -0.00004 0.00002 1.82074 A1 1.89347 0.00000 0.00002 -0.00001 0.00000 1.89347 A2 1.90358 -0.00001 -0.00002 -0.00004 -0.00006 1.90352 A3 1.92581 0.00000 -0.00010 0.00004 -0.00006 1.92575 A4 1.89482 0.00000 -0.00002 0.00000 -0.00002 1.89481 A5 1.92878 -0.00002 0.00011 -0.00015 -0.00004 1.92873 A6 1.91681 0.00003 0.00001 0.00016 0.00017 1.91699 A7 1.93254 0.00001 -0.00003 -0.00002 -0.00005 1.93249 A8 1.93421 -0.00004 -0.00003 -0.00015 -0.00018 1.93403 A9 1.85538 -0.00002 -0.00009 0.00010 0.00001 1.85539 A10 1.91149 0.00001 -0.00002 0.00012 0.00009 1.91158 A11 1.89093 -0.00002 0.00008 -0.00016 -0.00007 1.89086 A12 1.93841 0.00005 0.00009 0.00010 0.00019 1.93860 A13 1.88862 -0.00001 -0.00022 0.00026 0.00004 1.88866 A14 1.97134 0.00004 0.00000 0.00018 0.00019 1.97153 A15 1.83463 0.00006 -0.00013 0.00040 0.00027 1.83490 A16 1.93803 0.00002 -0.00010 0.00015 0.00005 1.93808 A17 1.87645 -0.00002 0.00029 -0.00041 -0.00013 1.87632 A18 1.94923 -0.00009 0.00016 -0.00058 -0.00042 1.94882 A19 2.03780 -0.00003 -0.00001 -0.00012 -0.00013 2.03767 A20 2.14191 0.00002 -0.00023 -0.00012 -0.00036 2.14155 A21 2.08555 0.00001 0.00041 0.00023 0.00064 2.08619 A22 1.94646 0.00000 -0.00003 -0.00001 -0.00003 1.94643 A23 1.95190 0.00000 0.00019 -0.00006 0.00014 1.95203 A24 1.93422 0.00000 -0.00004 -0.00009 -0.00012 1.93410 A25 1.89449 0.00001 -0.00012 0.00006 -0.00005 1.89444 A26 1.86171 0.00000 -0.00024 -0.00004 -0.00028 1.86143 A27 1.87113 0.00000 0.00021 0.00014 0.00035 1.87148 A28 1.91316 0.00009 -0.00001 0.00023 0.00022 1.91338 A29 1.77743 0.00006 0.00001 0.00030 0.00030 1.77773 A30 1.89341 -0.00014 0.00005 -0.00038 -0.00033 1.89308 A31 1.77643 -0.00006 -0.00008 -0.00008 -0.00016 1.77628 D1 -1.11154 -0.00002 0.00046 -0.00101 -0.00055 -1.11209 D2 1.01330 -0.00002 0.00039 -0.00098 -0.00059 1.01271 D3 3.12144 0.00001 0.00042 -0.00087 -0.00045 3.12099 D4 3.07753 -0.00001 0.00043 -0.00093 -0.00049 3.07704 D5 -1.08082 -0.00001 0.00036 -0.00089 -0.00053 -1.08135 D6 1.02732 0.00002 0.00040 -0.00079 -0.00039 1.02693 D7 0.98749 -0.00001 0.00038 -0.00093 -0.00055 0.98693 D8 3.11232 -0.00001 0.00031 -0.00090 -0.00059 3.11173 D9 -1.06272 0.00002 0.00034 -0.00079 -0.00045 -1.06317 D10 1.00940 0.00001 -0.00036 -0.00039 -0.00074 1.00866 D11 -1.14346 -0.00003 -0.00007 -0.00089 -0.00097 -1.14442 D12 3.01034 0.00001 -0.00019 -0.00055 -0.00074 3.00960 D13 -3.13665 0.00000 -0.00043 -0.00043 -0.00086 -3.13751 D14 0.99367 -0.00004 -0.00015 -0.00094 -0.00108 0.99259 D15 -1.13571 0.00000 -0.00026 -0.00060 -0.00086 -1.13657 D16 -1.04880 0.00002 -0.00028 -0.00048 -0.00077 -1.04957 D17 3.08152 -0.00002 0.00000 -0.00099 -0.00099 3.08053 D18 0.95214 0.00002 -0.00012 -0.00065 -0.00077 0.95137 D19 2.65566 0.00001 -0.00006 0.00114 0.00108 2.65674 D20 0.57798 0.00002 -0.00002 0.00119 0.00117 0.57915 D21 -1.52209 -0.00001 -0.00010 0.00108 0.00098 -1.52111 D22 -0.92211 -0.00001 -0.00443 -0.00184 -0.00627 -0.92838 D23 2.42315 -0.00001 -0.00536 -0.00183 -0.00719 2.41596 D24 -3.04737 -0.00004 -0.00407 -0.00242 -0.00650 -3.05387 D25 0.29789 -0.00004 -0.00501 -0.00241 -0.00742 0.29047 D26 1.14152 0.00003 -0.00448 -0.00161 -0.00609 1.13543 D27 -1.79641 0.00003 -0.00541 -0.00160 -0.00701 -1.80341 D28 -2.97514 0.00001 -0.00011 -0.00054 -0.00065 -2.97579 D29 -0.96575 0.00002 -0.00029 -0.00023 -0.00053 -0.96628 D30 1.16437 -0.00003 -0.00013 -0.00068 -0.00081 1.16356 D31 -0.62477 0.00000 -0.00654 -0.00263 -0.00916 -0.63394 D32 -2.74990 -0.00001 -0.00651 -0.00266 -0.00917 -2.75907 D33 1.44654 -0.00001 -0.00688 -0.00274 -0.00962 1.43691 D34 2.72583 0.00000 -0.00745 -0.00257 -0.01002 2.71581 D35 0.60070 -0.00001 -0.00742 -0.00261 -0.01003 0.59068 D36 -1.48605 -0.00001 -0.00779 -0.00269 -0.01048 -1.49652 D37 1.27452 0.00002 -0.00008 0.00027 0.00019 1.27471 D38 1.73888 -0.00004 -0.00178 -0.00146 -0.00324 1.73564 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.032619 0.001800 NO RMS Displacement 0.005960 0.001200 NO Predicted change in Energy=-6.751387D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.142782 -2.721010 0.150559 2 6 0 -0.962508 -2.159353 -0.295133 3 1 0 -0.852045 -2.188206 -1.379619 4 1 0 -1.904181 -2.634699 -0.030229 5 6 0 -0.951482 -0.726073 0.202333 6 1 0 -1.127260 -0.689527 1.280120 7 6 0 0.388398 -0.044908 -0.123356 8 1 0 0.540814 -0.089915 -1.207281 9 6 0 1.533027 -0.645701 0.600189 10 1 0 1.441355 -0.726281 1.676925 11 6 0 2.845095 -0.890666 -0.040925 12 1 0 2.730860 -1.198100 -1.082532 13 1 0 3.417182 -1.654701 0.485227 14 1 0 3.452808 0.023608 -0.047600 15 8 0 -2.028480 -0.070373 -0.448081 16 8 0 -2.499121 0.996616 0.365117 17 1 0 -1.789956 1.647549 0.268969 18 8 0 0.202160 1.342565 0.231925 19 8 0 1.318442 2.082750 -0.243525 20 1 0 0.970302 2.462181 -1.057867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089060 0.000000 3 H 1.768722 1.090479 0.000000 4 H 1.772755 1.087601 1.768389 0.000000 5 C 2.153242 1.517197 2.156454 2.145827 0.000000 6 H 2.524288 2.160776 3.065288 2.470691 1.092638 7 C 2.742025 2.515021 2.776800 3.460000 1.537965 8 H 3.038699 2.715615 2.524397 3.720131 2.149106 9 C 2.705071 3.052939 3.462301 4.020937 2.517446 10 H 2.969550 3.423633 4.091377 4.212961 2.810710 11 C 3.509164 4.021446 4.140598 5.059385 3.807921 12 H 3.478158 3.896789 3.729045 4.965356 3.928528 13 H 3.731268 4.477200 4.689198 5.435347 4.475222 14 H 4.527744 4.931694 5.019777 5.980320 4.474625 15 O 3.307583 2.350218 2.595569 2.601118 1.418768 16 O 4.406713 3.571729 3.987487 3.700906 2.321495 17 H 4.670280 3.936417 4.279081 4.294207 2.518245 18 O 4.079001 3.727958 4.021786 4.508218 2.368761 19 O 5.036525 4.816724 4.923696 5.717090 3.638795 20 H 5.437345 5.067158 5.005054 5.941117 3.930181 6 7 8 9 10 6 H 0.000000 7 C 2.163907 0.000000 8 H 3.054368 1.095513 0.000000 9 C 2.746152 1.481433 2.135493 0.000000 10 H 2.599343 2.194082 3.087811 1.083632 0.000000 11 C 4.191088 2.599512 2.703942 1.480729 2.224527 12 H 4.552566 2.781546 2.457628 2.138106 3.082214 13 H 4.713318 3.483582 3.686005 2.140406 2.487168 14 H 4.821663 3.066113 3.136473 2.133815 2.753592 15 O 2.045049 2.438728 2.679186 3.756887 4.121361 16 O 2.358455 3.108238 3.590847 4.360124 4.496283 17 H 2.631257 2.786316 3.260457 4.051039 4.249562 18 O 2.644895 1.444296 2.058640 2.420749 2.811361 19 O 3.998558 2.325156 2.500800 2.863973 3.404980 20 H 4.449630 2.738142 2.592292 3.567175 4.226968 11 12 13 14 15 11 C 0.000000 12 H 1.092021 0.000000 13 H 1.089894 1.771269 0.000000 14 H 1.097843 1.756379 1.761220 0.000000 15 O 4.958870 4.932100 5.747729 5.496703 0.000000 16 O 5.682195 5.853645 6.484331 6.045043 1.421710 17 H 5.293606 5.510177 6.169758 5.497634 1.876782 18 O 3.470860 3.817996 4.402741 3.519161 2.726639 19 O 3.348570 3.669173 4.347911 2.972200 3.984930 20 H 3.973739 4.061751 5.031608 3.623549 3.972199 16 17 18 19 20 16 O 0.000000 17 H 0.967405 0.000000 18 O 2.726599 2.015668 0.000000 19 O 4.015460 3.180281 1.421271 0.000000 20 H 4.026122 3.169092 1.872737 0.963494 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 0.084707 2.724341 0.183396 2 6 0 0.918572 2.185157 -0.263819 3 1 0 0.815205 2.226596 -1.348597 4 1 0 1.848706 2.675407 0.014357 5 6 0 0.932570 0.745293 0.214176 6 1 0 1.101437 0.697549 1.292630 7 6 0 -0.391157 0.042225 -0.130468 8 1 0 -0.536793 0.098974 -1.214774 9 6 0 -1.552590 0.610311 0.592716 10 1 0 -1.470134 0.678007 1.671083 11 6 0 -2.864722 0.837956 -0.054622 12 1 0 -2.749288 1.161760 -1.091124 13 1 0 -3.455599 1.583267 0.477585 14 1 0 -3.454055 -0.088001 -0.078076 15 8 0 2.026964 0.119980 -0.437121 16 8 0 2.513005 -0.948463 0.365035 17 1 0 1.817633 -1.611943 0.254928 18 8 0 -0.179849 -1.346001 0.207420 19 8 0 -1.277797 -2.101601 -0.286128 20 1 0 -0.916441 -2.462927 -1.102943 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0417323 1.2322702 0.8278468 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 503.4120439547 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 = 503.4007578778 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000366 0.000027 -0.000601 Ang= -0.08 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) = -497.835878618 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000002014 0.000007814 -0.000002886 2 6 -0.000012427 -0.000018504 -0.000010159 3 1 -0.000004793 0.000010084 -0.000000741 4 1 0.000008410 -0.000006133 -0.000000050 5 6 0.000029954 0.000117499 -0.000034226 6 1 -0.000011418 -0.000010432 0.000009091 7 6 -0.000016023 -0.000302544 -0.000044167 8 1 -0.000008690 0.000034214 0.000017173 9 6 0.000001083 0.000035026 0.000009026 10 1 -0.000006954 0.000003459 -0.000002953 11 6 0.000025840 -0.000013693 -0.000009613 12 1 -0.000002917 0.000002054 0.000003738 13 1 0.000000504 0.000001157 -0.000000372 14 1 -0.000007515 -0.000002224 -0.000000108 15 8 -0.000020303 0.000009367 0.000064018 16 8 0.000046011 -0.000053672 -0.000051434 17 1 -0.000018945 -0.000002637 0.000003353 18 8 0.000024886 0.000208639 0.000048819 19 8 -0.000033537 -0.000013219 -0.000017689 20 1 0.000008847 -0.000006255 0.000019180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302544 RMS 0.000054168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193512 RMS 0.000026820 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 5 4 6 7 8 9 10 11 12 13 DE= -6.77D-07 DEPred=-6.75D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 2.95D-02 DXMaxT set to 1.78D-01 ITU= 0 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00058 0.00378 0.00432 0.00687 0.00866 Eigenvalues --- 0.00914 0.00966 0.01477 0.03131 0.04513 Eigenvalues --- 0.04754 0.05284 0.05658 0.05721 0.06037 Eigenvalues --- 0.07123 0.07314 0.07784 0.08420 0.15596 Eigenvalues --- 0.15883 0.15978 0.15999 0.16004 0.16020 Eigenvalues --- 0.16117 0.16469 0.17108 0.17886 0.18605 Eigenvalues --- 0.20063 0.21980 0.24337 0.25101 0.27387 Eigenvalues --- 0.30659 0.32726 0.33224 0.33624 0.33878 Eigenvalues --- 0.33917 0.33999 0.34106 0.34179 0.34359 Eigenvalues --- 0.34404 0.34752 0.35570 0.35798 0.38334 Eigenvalues --- 0.41644 0.45404 0.51888 0.52171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.20968189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41568 -0.36564 -0.17903 0.23356 -0.10456 Iteration 1 RMS(Cart)= 0.00196262 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 -0.00001 0.00004 -0.00004 -0.00001 2.05802 R2 2.06071 0.00000 0.00004 -0.00004 0.00000 2.06071 R3 2.05527 0.00000 0.00001 -0.00003 -0.00002 2.05525 R4 2.86709 0.00001 0.00010 -0.00001 0.00009 2.86718 R5 2.06479 0.00001 0.00009 -0.00005 0.00004 2.06483 R6 2.90633 -0.00004 0.00000 -0.00021 -0.00021 2.90612 R7 2.68108 -0.00003 -0.00004 -0.00009 -0.00013 2.68095 R8 2.07022 -0.00002 -0.00001 -0.00007 -0.00009 2.07013 R9 2.79950 0.00000 0.00005 -0.00007 -0.00002 2.79949 R10 2.72932 0.00019 0.00027 0.00044 0.00071 2.73003 R11 2.04777 0.00000 0.00002 -0.00004 -0.00002 2.04774 R12 2.79817 0.00002 0.00010 -0.00002 0.00008 2.79825 R13 2.06362 0.00000 0.00006 -0.00003 0.00003 2.06365 R14 2.05960 0.00000 -0.00002 -0.00003 -0.00005 2.05956 R15 2.07462 -0.00001 0.00004 -0.00005 -0.00001 2.07461 R16 2.68664 -0.00008 -0.00026 -0.00005 -0.00031 2.68634 R17 1.82813 -0.00002 0.00007 -0.00010 -0.00003 1.82810 R18 2.68581 -0.00003 -0.00007 0.00003 -0.00005 2.68576 R19 1.82074 -0.00002 0.00004 -0.00008 -0.00004 1.82070 A1 1.89347 0.00001 -0.00001 0.00005 0.00004 1.89351 A2 1.90352 0.00000 -0.00003 0.00001 -0.00001 1.90350 A3 1.92575 -0.00001 -0.00002 -0.00004 -0.00007 1.92568 A4 1.89481 0.00000 0.00000 0.00001 0.00001 1.89482 A5 1.92873 -0.00001 -0.00004 -0.00010 -0.00014 1.92859 A6 1.91699 0.00002 0.00010 0.00007 0.00017 1.91716 A7 1.93249 0.00001 -0.00004 0.00002 -0.00003 1.93246 A8 1.93403 -0.00003 -0.00010 -0.00014 -0.00024 1.93379 A9 1.85539 -0.00003 0.00000 -0.00023 -0.00023 1.85516 A10 1.91158 0.00000 0.00007 0.00008 0.00014 1.91173 A11 1.89086 -0.00001 -0.00002 0.00005 0.00003 1.89089 A12 1.93860 0.00005 0.00010 0.00022 0.00032 1.93892 A13 1.88866 -0.00001 0.00009 -0.00002 0.00007 1.88873 A14 1.97153 0.00001 0.00012 0.00009 0.00020 1.97173 A15 1.83490 0.00003 0.00015 0.00002 0.00017 1.83507 A16 1.93808 0.00001 0.00006 0.00018 0.00024 1.93832 A17 1.87632 -0.00001 -0.00015 -0.00019 -0.00035 1.87597 A18 1.94882 -0.00004 -0.00027 -0.00010 -0.00037 1.94845 A19 2.03767 -0.00002 -0.00009 -0.00004 -0.00013 2.03753 A20 2.14155 0.00001 -0.00004 0.00001 -0.00003 2.14152 A21 2.08619 0.00000 0.00016 0.00005 0.00021 2.08640 A22 1.94643 0.00000 0.00001 -0.00004 -0.00004 1.94640 A23 1.95203 0.00000 0.00002 0.00003 0.00005 1.95208 A24 1.93410 -0.00001 -0.00005 -0.00005 -0.00010 1.93399 A25 1.89444 0.00000 0.00002 0.00000 0.00002 1.89446 A26 1.86143 0.00000 -0.00007 0.00001 -0.00006 1.86137 A27 1.87148 0.00000 0.00007 0.00006 0.00013 1.87161 A28 1.91338 0.00002 0.00010 -0.00011 -0.00001 1.91338 A29 1.77773 0.00002 0.00014 -0.00002 0.00012 1.77786 A30 1.89308 -0.00002 -0.00008 -0.00009 -0.00017 1.89291 A31 1.77628 0.00000 0.00003 -0.00001 0.00002 1.77630 D1 -1.11209 -0.00001 -0.00050 -0.00062 -0.00112 -1.11321 D2 1.01271 -0.00002 -0.00051 -0.00060 -0.00112 1.01160 D3 3.12099 0.00001 -0.00045 -0.00056 -0.00101 3.11999 D4 3.07704 0.00000 -0.00044 -0.00059 -0.00103 3.07600 D5 -1.08135 -0.00001 -0.00046 -0.00057 -0.00103 -1.08238 D6 1.02693 0.00001 -0.00039 -0.00053 -0.00092 1.02601 D7 0.98693 -0.00001 -0.00048 -0.00059 -0.00107 0.98586 D8 3.11173 -0.00001 -0.00050 -0.00057 -0.00107 3.11067 D9 -1.06317 0.00001 -0.00043 -0.00053 -0.00096 -1.06413 D10 1.00866 0.00000 -0.00004 -0.00007 -0.00012 1.00854 D11 -1.14442 -0.00002 -0.00026 -0.00035 -0.00061 -1.14504 D12 3.00960 0.00000 -0.00010 -0.00029 -0.00040 3.00921 D13 -3.13751 0.00000 -0.00012 -0.00009 -0.00021 -3.13772 D14 0.99259 -0.00002 -0.00034 -0.00037 -0.00071 0.99189 D15 -1.13657 0.00000 -0.00018 -0.00031 -0.00049 -1.13706 D16 -1.04957 0.00003 -0.00004 0.00016 0.00012 -1.04945 D17 3.08053 0.00000 -0.00026 -0.00012 -0.00037 3.08015 D18 0.95137 0.00002 -0.00010 -0.00006 -0.00016 0.95121 D19 2.65674 0.00001 0.00077 -0.00018 0.00060 2.65734 D20 0.57915 0.00001 0.00083 -0.00010 0.00074 0.57989 D21 -1.52111 -0.00002 0.00071 -0.00036 0.00035 -1.52076 D22 -0.92838 -0.00001 -0.00133 -0.00058 -0.00191 -0.93029 D23 2.41596 -0.00001 -0.00150 -0.00070 -0.00220 2.41376 D24 -3.05387 -0.00001 -0.00158 -0.00075 -0.00233 -3.05620 D25 0.29047 -0.00002 -0.00174 -0.00088 -0.00262 0.28785 D26 1.13543 0.00001 -0.00124 -0.00056 -0.00181 1.13363 D27 -1.80341 0.00001 -0.00141 -0.00069 -0.00210 -1.80551 D28 -2.97579 0.00001 0.00003 0.00078 0.00081 -2.97498 D29 -0.96628 0.00001 0.00014 0.00068 0.00082 -0.96546 D30 1.16356 0.00000 -0.00005 0.00072 0.00066 1.16422 D31 -0.63394 0.00000 -0.00192 -0.00074 -0.00266 -0.63660 D32 -2.75907 0.00000 -0.00196 -0.00073 -0.00269 -2.76176 D33 1.43691 0.00000 -0.00203 -0.00079 -0.00282 1.43409 D34 2.71581 0.00000 -0.00206 -0.00086 -0.00292 2.71289 D35 0.59068 0.00000 -0.00210 -0.00085 -0.00295 0.58772 D36 -1.49652 0.00000 -0.00217 -0.00091 -0.00308 -1.49961 D37 1.27471 0.00001 -0.00054 0.00078 0.00024 1.27495 D38 1.73564 0.00000 -0.00119 0.00189 0.00070 1.73633 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010696 0.001800 NO RMS Displacement 0.001963 0.001200 NO Predicted change in Energy=-1.812241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141370 -2.720361 0.148550 2 6 0 -0.961872 -2.158997 -0.296071 3 1 0 -0.852283 -2.186940 -1.380671 4 1 0 -1.902959 -2.635243 -0.030740 5 6 0 -0.951292 -0.725983 0.202317 6 1 0 -1.127241 -0.690192 1.280122 7 6 0 0.388477 -0.044621 -0.122883 8 1 0 0.541093 -0.089096 -1.206755 9 6 0 1.533150 -0.645012 0.600910 10 1 0 1.441909 -0.723865 1.677798 11 6 0 2.844617 -0.892041 -0.040739 12 1 0 2.729267 -1.203760 -1.080964 13 1 0 3.417678 -1.653643 0.487825 14 1 0 3.451786 0.022547 -0.051934 15 8 0 -2.028480 -0.070505 -0.447848 16 8 0 -2.499126 0.996236 0.365388 17 1 0 -1.790281 1.647462 0.269034 18 8 0 0.202149 1.343167 0.232649 19 8 0 1.318109 2.083345 -0.243489 20 1 0 0.969295 2.463259 -1.057288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089055 0.000000 3 H 1.768743 1.090480 0.000000 4 H 1.772734 1.087592 1.768391 0.000000 5 C 2.153232 1.517245 2.156397 2.145987 0.000000 6 H 2.524675 2.160815 3.065236 2.470490 1.092658 7 C 2.741168 2.514761 2.776877 3.459841 1.537853 8 H 3.037461 2.715279 2.524420 3.720117 2.149029 9 C 2.704759 3.053172 3.463306 4.020802 2.517515 10 H 2.971762 3.425482 4.093670 4.214334 2.811487 11 C 3.506381 4.019917 4.139958 5.057503 3.807306 12 H 3.471648 3.892691 3.726119 4.960810 3.927034 13 H 3.730928 4.477760 4.691295 5.435221 4.475485 14 H 4.524877 4.929413 5.017208 5.978093 4.473481 15 O 3.307357 2.349998 2.594782 2.601464 1.418697 16 O 4.406713 3.571579 3.986656 3.701347 2.321297 17 H 4.670257 3.936336 4.278318 4.294662 2.518253 18 O 4.078889 3.728223 4.021975 4.508725 2.369120 19 O 5.035808 4.816487 4.923324 5.717134 3.638853 20 H 5.436684 5.066962 5.004705 5.941243 3.930206 6 7 8 9 10 6 H 0.000000 7 C 2.163929 0.000000 8 H 3.054376 1.095468 0.000000 9 C 2.746097 1.481425 2.135620 0.000000 10 H 2.599964 2.193978 3.087887 1.083619 0.000000 11 C 4.190594 2.599517 2.703801 1.480771 2.224689 12 H 4.550949 2.782233 2.458944 2.138129 3.081940 13 H 4.712988 3.483959 3.687024 2.140460 2.486802 14 H 4.821811 3.064866 3.133402 2.133777 2.754761 15 O 2.045024 2.438843 2.679364 3.757014 4.121753 16 O 2.358568 3.108061 3.590614 4.359863 4.495878 17 H 2.631834 2.786347 3.260198 4.051021 4.249101 18 O 2.645568 1.444672 2.058675 2.420750 2.810352 19 O 3.999204 2.325295 2.500227 2.864119 3.403982 20 H 4.450079 2.738598 2.592337 3.567758 4.226324 11 12 13 14 15 11 C 0.000000 12 H 1.092037 0.000000 13 H 1.089870 1.771272 0.000000 14 H 1.097838 1.756350 1.761282 0.000000 15 O 4.958602 4.931658 5.748256 5.495336 0.000000 16 O 5.682087 5.853888 6.484243 6.044467 1.421547 17 H 5.294083 5.511649 6.169927 5.497512 1.876717 18 O 3.471819 3.820830 4.402909 3.519256 2.727132 19 O 3.350262 3.673934 4.348342 2.972568 3.985033 20 H 3.975958 4.067565 5.032974 3.623613 3.972156 16 17 18 19 20 16 O 0.000000 17 H 0.967388 0.000000 18 O 2.726695 2.015862 0.000000 19 O 4.015448 3.180372 1.421245 0.000000 20 H 4.025681 3.168582 1.872713 0.963470 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 0.082223 2.723747 0.181961 2 6 0 0.917101 2.185312 -0.264253 3 1 0 0.814696 2.226111 -1.349147 4 1 0 1.846410 2.676740 0.014565 5 6 0 0.932070 0.745586 0.214284 6 1 0 1.101027 0.698376 1.292768 7 6 0 -0.391237 0.041880 -0.130169 8 1 0 -0.536998 0.098327 -1.214428 9 6 0 -1.552992 0.608899 0.593318 10 1 0 -1.471045 0.674600 1.671835 11 6 0 -2.864600 0.838276 -0.054565 12 1 0 -2.748195 1.166695 -1.089521 13 1 0 -3.456758 1.580722 0.480168 14 1 0 -3.452977 -0.088148 -0.082835 15 8 0 2.026950 0.121108 -0.436843 16 8 0 2.513354 -0.947109 0.365106 17 1 0 1.818584 -1.611121 0.254556 18 8 0 -0.179305 -1.346669 0.207609 19 8 0 -1.276585 -2.102552 -0.286916 20 1 0 -0.914339 -2.463990 -1.103259 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0410879 1.2324370 0.8278693 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 503.4059159914 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 = 503.3946296472 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000026 -0.000214 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835878825 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.000000200 -0.000001751 -0.000002678 2 6 0.000005742 -0.000011691 0.000001138 3 1 -0.000003108 0.000005287 -0.000000029 4 1 0.000001936 0.000002071 0.000000625 5 6 -0.000000287 0.000019872 -0.000004597 6 1 -0.000001763 -0.000002866 -0.000001765 7 6 0.000010516 -0.000080796 -0.000009281 8 1 0.000001491 0.000009691 0.000003679 9 6 -0.000008915 0.000015288 -0.000007512 10 1 -0.000000793 -0.000001036 -0.000001936 11 6 -0.000001973 0.000002997 -0.000001395 12 1 -0.000000971 0.000000099 0.000001017 13 1 -0.000002307 0.000000246 -0.000001485 14 1 -0.000000561 -0.000001615 0.000000076 15 8 0.000011970 -0.000014870 0.000004367 16 8 -0.000007244 0.000015591 0.000001547 17 1 -0.000000692 0.000004599 0.000005304 18 8 0.000008720 0.000050493 0.000006456 19 8 -0.000012540 -0.000009313 0.000003788 20 1 0.000000582 -0.000002295 0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080796 RMS 0.000013883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040459 RMS 0.000007014 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 5 4 6 7 8 9 10 11 12 13 14 DE= -2.07D-07 DEPred=-1.81D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.68D-03 DXMaxT set to 1.78D-01 ITU= 0 0 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00059 0.00353 0.00435 0.00682 0.00860 Eigenvalues --- 0.00916 0.00967 0.01467 0.03140 0.04394 Eigenvalues --- 0.04542 0.05302 0.05662 0.05722 0.06035 Eigenvalues --- 0.07127 0.07317 0.07801 0.08404 0.15483 Eigenvalues --- 0.15807 0.15973 0.16000 0.16010 0.16039 Eigenvalues --- 0.16124 0.16704 0.17111 0.17584 0.18596 Eigenvalues --- 0.19884 0.21870 0.23489 0.25638 0.26234 Eigenvalues --- 0.30355 0.31319 0.33232 0.33548 0.33828 Eigenvalues --- 0.33919 0.34009 0.34118 0.34190 0.34331 Eigenvalues --- 0.34414 0.34766 0.35472 0.35991 0.38695 Eigenvalues --- 0.42642 0.45363 0.52175 0.52336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.04992473D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10204 -0.04459 -0.10824 0.01079 0.04001 Iteration 1 RMS(Cart)= 0.00056293 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R3 2.05525 0.00000 0.00000 -0.00001 -0.00001 2.05524 R4 2.86718 0.00001 0.00003 0.00001 0.00004 2.86722 R5 2.06483 0.00000 0.00002 -0.00001 0.00000 2.06483 R6 2.90612 -0.00001 -0.00006 -0.00003 -0.00009 2.90603 R7 2.68095 0.00000 -0.00003 0.00001 -0.00002 2.68093 R8 2.07013 0.00000 -0.00002 0.00000 -0.00002 2.07011 R9 2.79949 -0.00002 -0.00002 -0.00007 -0.00009 2.79940 R10 2.73003 0.00004 0.00020 0.00007 0.00026 2.73030 R11 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R12 2.79825 -0.00001 0.00001 -0.00002 -0.00001 2.79824 R13 2.06365 0.00000 -0.00001 0.00000 -0.00002 2.06363 R14 2.05956 0.00000 0.00002 -0.00001 0.00001 2.05956 R15 2.07461 0.00000 0.00000 0.00000 -0.00001 2.07461 R16 2.68634 0.00002 -0.00007 0.00009 0.00002 2.68636 R17 1.82810 0.00000 0.00000 0.00000 0.00001 1.82810 R18 2.68576 -0.00002 -0.00003 -0.00002 -0.00005 2.68571 R19 1.82070 0.00000 0.00000 0.00000 -0.00001 1.82069 A1 1.89351 0.00000 0.00000 0.00002 0.00002 1.89352 A2 1.90350 0.00000 0.00000 0.00001 0.00001 1.90351 A3 1.92568 0.00001 0.00000 0.00004 0.00004 1.92572 A4 1.89482 0.00000 0.00000 0.00000 0.00001 1.89483 A5 1.92859 -0.00001 -0.00003 -0.00004 -0.00008 1.92852 A6 1.91716 0.00000 0.00003 -0.00003 0.00001 1.91716 A7 1.93246 0.00000 -0.00001 0.00000 -0.00001 1.93245 A8 1.93379 -0.00001 -0.00004 -0.00003 -0.00007 1.93372 A9 1.85516 0.00000 -0.00004 0.00002 -0.00001 1.85514 A10 1.91173 0.00000 0.00004 0.00001 0.00005 1.91177 A11 1.89089 0.00000 -0.00001 0.00003 0.00002 1.89091 A12 1.93892 0.00000 0.00006 -0.00002 0.00004 1.93896 A13 1.88873 0.00000 0.00005 0.00006 0.00012 1.88885 A14 1.97173 0.00001 0.00006 0.00001 0.00007 1.97180 A15 1.83507 0.00000 0.00004 -0.00004 0.00000 1.83507 A16 1.93832 0.00000 0.00005 0.00003 0.00008 1.93840 A17 1.87597 0.00000 -0.00011 -0.00003 -0.00014 1.87583 A18 1.94845 -0.00001 -0.00010 -0.00003 -0.00013 1.94832 A19 2.03753 0.00000 -0.00003 0.00001 -0.00002 2.03751 A20 2.14152 0.00000 0.00005 -0.00002 0.00004 2.14155 A21 2.08640 0.00000 -0.00004 0.00001 -0.00003 2.08637 A22 1.94640 0.00000 0.00000 0.00000 0.00000 1.94639 A23 1.95208 0.00000 -0.00002 -0.00001 -0.00003 1.95205 A24 1.93399 0.00000 0.00000 0.00001 0.00000 1.93400 A25 1.89446 0.00000 0.00003 -0.00001 0.00002 1.89447 A26 1.86137 0.00000 0.00003 0.00001 0.00003 1.86141 A27 1.87161 0.00000 -0.00003 0.00001 -0.00002 1.87159 A28 1.91338 0.00002 0.00003 0.00006 0.00009 1.91346 A29 1.77786 0.00001 0.00005 0.00001 0.00006 1.77792 A30 1.89291 -0.00001 -0.00005 0.00000 -0.00005 1.89286 A31 1.77630 0.00000 0.00000 -0.00001 -0.00001 1.77629 D1 -1.11321 0.00000 -0.00026 -0.00023 -0.00048 -1.11369 D2 1.01160 0.00000 -0.00024 -0.00024 -0.00048 1.01111 D3 3.11999 0.00000 -0.00022 -0.00027 -0.00049 3.11950 D4 3.07600 0.00000 -0.00023 -0.00025 -0.00048 3.07553 D5 -1.08238 0.00000 -0.00022 -0.00026 -0.00048 -1.08286 D6 1.02601 0.00000 -0.00019 -0.00029 -0.00048 1.02553 D7 0.98586 0.00000 -0.00024 -0.00021 -0.00044 0.98542 D8 3.11067 0.00000 -0.00022 -0.00022 -0.00044 3.11022 D9 -1.06413 0.00000 -0.00020 -0.00025 -0.00045 -1.06457 D10 1.00854 0.00000 -0.00005 0.00005 0.00000 1.00854 D11 -1.14504 0.00000 -0.00019 -0.00004 -0.00023 -1.14527 D12 3.00921 0.00000 -0.00013 0.00002 -0.00012 3.00909 D13 -3.13772 0.00000 -0.00006 0.00003 -0.00004 -3.13776 D14 0.99189 -0.00001 -0.00021 -0.00006 -0.00027 0.99162 D15 -1.13706 0.00000 -0.00015 -0.00001 -0.00015 -1.13721 D16 -1.04945 0.00000 -0.00002 0.00005 0.00004 -1.04941 D17 3.08015 0.00000 -0.00016 -0.00004 -0.00019 3.07996 D18 0.95121 0.00000 -0.00010 0.00002 -0.00008 0.95114 D19 2.65734 0.00000 0.00010 0.00008 0.00018 2.65751 D20 0.57989 0.00000 0.00014 0.00005 0.00019 0.58008 D21 -1.52076 0.00000 0.00006 0.00004 0.00010 -1.52066 D22 -0.93029 0.00000 0.00057 0.00004 0.00061 -0.92968 D23 2.41376 0.00000 0.00068 0.00002 0.00070 2.41446 D24 -3.05620 0.00000 0.00043 -0.00007 0.00035 -3.05584 D25 0.28785 0.00000 0.00053 -0.00009 0.00044 0.28829 D26 1.13363 0.00000 0.00060 -0.00003 0.00057 1.13420 D27 -1.80551 0.00000 0.00071 -0.00005 0.00066 -1.80485 D28 -2.97498 0.00000 0.00014 0.00004 0.00019 -2.97479 D29 -0.96546 0.00000 0.00017 0.00008 0.00026 -0.96520 D30 1.16422 0.00000 0.00010 0.00007 0.00018 1.16440 D31 -0.63660 0.00000 0.00086 -0.00015 0.00071 -0.63589 D32 -2.76176 0.00000 0.00084 -0.00013 0.00071 -2.76105 D33 1.43409 0.00000 0.00089 -0.00014 0.00075 1.43484 D34 2.71289 0.00000 0.00097 -0.00017 0.00080 2.71369 D35 0.58772 0.00000 0.00095 -0.00015 0.00080 0.58852 D36 -1.49961 0.00000 0.00100 -0.00016 0.00084 -1.49877 D37 1.27495 0.00000 0.00017 -0.00040 -0.00023 1.27472 D38 1.73633 0.00000 -0.00033 0.00007 -0.00026 1.73608 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002660 0.001800 NO RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-1.817567D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141339 -2.720416 0.148047 2 6 0 -0.962115 -2.159050 -0.296069 3 1 0 -0.853121 -2.186852 -1.380732 4 1 0 -1.903033 -2.635362 -0.030276 5 6 0 -0.951352 -0.726039 0.202386 6 1 0 -1.127190 -0.690295 1.280212 7 6 0 0.388442 -0.044901 -0.122957 8 1 0 0.541028 -0.089324 -1.206823 9 6 0 1.533093 -0.645190 0.600857 10 1 0 1.441652 -0.724353 1.677706 11 6 0 2.844786 -0.891639 -0.040541 12 1 0 2.729811 -1.202352 -1.081100 13 1 0 3.417608 -1.653771 0.487526 14 1 0 3.452001 0.022926 -0.050595 15 8 0 -2.028539 -0.070456 -0.447650 16 8 0 -2.498958 0.996481 0.365481 17 1 0 -1.789967 1.647556 0.269146 18 8 0 0.202303 1.343076 0.232503 19 8 0 1.318213 2.083035 -0.244014 20 1 0 0.969305 2.462685 -1.057893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089056 0.000000 3 H 1.768754 1.090480 0.000000 4 H 1.772738 1.087588 1.768392 0.000000 5 C 2.153280 1.517265 2.156360 2.146006 0.000000 6 H 2.524895 2.160822 3.065195 2.470343 1.092659 7 C 2.740893 2.514676 2.776946 3.459759 1.537806 8 H 3.037095 2.715267 2.524582 3.720216 2.149064 9 C 2.704685 3.053245 3.463731 4.020706 2.517495 10 H 2.971529 3.425236 4.093767 4.213797 2.811235 11 C 3.506698 4.020462 4.141039 5.057911 3.807506 12 H 3.472582 3.893823 3.727790 4.961955 3.927490 13 H 3.730829 4.477868 4.691875 5.435151 4.475467 14 H 4.525205 4.930080 5.018611 5.978570 4.473753 15 O 3.307366 2.349993 2.594491 2.601672 1.418686 16 O 4.406924 3.571683 3.986434 3.701626 2.321371 17 H 4.670313 3.936376 4.278137 4.294860 2.518270 18 O 4.078871 3.728290 4.022044 4.508820 2.369191 19 O 5.035588 4.816419 4.923286 5.717113 3.638832 20 H 5.436208 5.066675 5.004363 5.941078 3.930037 6 7 8 9 10 6 H 0.000000 7 C 2.163922 0.000000 8 H 3.054417 1.095455 0.000000 9 C 2.746027 1.481377 2.135624 0.000000 10 H 2.599637 2.193922 3.087863 1.083620 0.000000 11 C 4.190647 2.599497 2.703928 1.480766 2.224666 12 H 4.551313 2.782039 2.458742 2.138116 3.082019 13 H 4.712943 3.483820 3.686873 2.140439 2.486915 14 H 4.821693 3.065164 3.134203 2.133771 2.754442 15 O 2.045028 2.438827 2.679435 3.756981 4.121523 16 O 2.358748 3.108075 3.590631 4.359808 4.495733 17 H 2.631933 2.786328 3.260180 4.050857 4.248925 18 O 2.645722 1.444812 2.058681 2.420720 2.810491 19 O 3.999328 2.325347 2.500032 2.864121 3.404361 20 H 4.450091 2.738521 2.591978 3.567660 4.226562 11 12 13 14 15 11 C 0.000000 12 H 1.092028 0.000000 13 H 1.089874 1.771280 0.000000 14 H 1.097834 1.756361 1.761270 0.000000 15 O 4.958768 4.931972 5.748214 5.495698 0.000000 16 O 5.682029 5.853844 6.484172 6.044406 1.421560 17 H 5.293803 5.511219 6.169708 5.497262 1.876773 18 O 3.471487 3.820085 4.402762 3.519016 2.727148 19 O 3.349703 3.672477 4.348141 2.972290 3.984939 20 H 3.975415 4.066007 5.032665 3.623651 3.971935 16 17 18 19 20 16 O 0.000000 17 H 0.967391 0.000000 18 O 2.726651 2.015736 0.000000 19 O 4.015331 3.180214 1.421219 0.000000 20 H 4.025494 3.168447 1.872683 0.963468 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 0.082515 2.723798 0.181179 2 6 0 0.917592 2.185219 -0.264493 3 1 0 0.815758 2.225780 -1.349449 4 1 0 1.846789 2.676633 0.014705 5 6 0 0.932236 0.745543 0.214270 6 1 0 1.101107 0.698479 1.292775 7 6 0 -0.391186 0.042168 -0.130206 8 1 0 -0.536942 0.098458 -1.214461 9 6 0 -1.552834 0.609293 0.593272 10 1 0 -1.470656 0.675419 1.671746 11 6 0 -2.864653 0.838152 -0.054356 12 1 0 -2.748595 1.165434 -1.089702 13 1 0 -3.456483 1.581264 0.479823 14 1 0 -3.453186 -0.088205 -0.081366 15 8 0 2.027029 0.120767 -0.436692 16 8 0 2.513119 -0.947613 0.365253 17 1 0 1.818123 -1.611414 0.254817 18 8 0 -0.179580 -1.346558 0.207645 19 8 0 -1.276908 -2.102152 -0.287139 20 1 0 -0.914637 -2.463453 -1.103528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0412499 1.2323800 0.8278796 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 503.4067452102 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 = 503.3954589226 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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-p174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000003 0.000069 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 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) = -497.835878850 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 -0.000001249 0.000001384 -0.000001329 2 6 -0.000002710 -0.000002163 -0.000000022 3 1 -0.000001681 0.000001792 0.000000271 4 1 -0.000000487 -0.000000342 -0.000000630 5 6 -0.000003781 0.000004769 0.000000576 6 1 0.000001108 0.000000931 -0.000000627 7 6 0.000004763 -0.000005309 0.000005934 8 1 -0.000000867 -0.000000226 0.000000195 9 6 -0.000001571 0.000001759 -0.000004325 10 1 0.000000777 -0.000002230 -0.000001181 11 6 -0.000001909 0.000001286 0.000001561 12 1 -0.000000228 -0.000000134 -0.000000191 13 1 -0.000000034 -0.000000125 -0.000001785 14 1 0.000000424 -0.000000833 -0.000000911 15 8 0.000007633 -0.000006226 -0.000005437 16 8 -0.000003432 0.000002558 0.000008888 17 1 0.000001438 -0.000001582 -0.000001285 18 8 0.000007292 0.000003941 -0.000002325 19 8 -0.000008327 -0.000001226 0.000002650 20 1 0.000002839 0.000001976 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008888 RMS 0.000003133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007813 RMS 0.000002134 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 5 4 6 7 8 9 10 11 12 13 14 15 DE= -2.55D-08 DEPred=-1.82D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.87D-03 DXMaxT set to 1.78D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00055 0.00320 0.00442 0.00690 0.00879 Eigenvalues --- 0.00918 0.00968 0.01567 0.03136 0.04311 Eigenvalues --- 0.04525 0.05317 0.05663 0.05714 0.06037 Eigenvalues --- 0.07128 0.07318 0.07815 0.08407 0.15332 Eigenvalues --- 0.15713 0.15972 0.16003 0.16010 0.16040 Eigenvalues --- 0.16137 0.16877 0.17080 0.17727 0.18603 Eigenvalues --- 0.20105 0.21923 0.23674 0.25619 0.27543 Eigenvalues --- 0.29846 0.31159 0.33236 0.33550 0.33812 Eigenvalues --- 0.33918 0.34020 0.34119 0.34234 0.34352 Eigenvalues --- 0.34418 0.34772 0.35565 0.36074 0.38908 Eigenvalues --- 0.42201 0.46059 0.52275 0.52602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.24735652D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97200 0.06779 -0.07003 0.01038 0.01987 Iteration 1 RMS(Cart)= 0.00033745 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.00000 0.00000 0.00000 -0.00001 2.05801 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R3 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R4 2.86722 0.00000 0.00000 0.00001 0.00001 2.86722 R5 2.06483 0.00000 -0.00001 0.00000 0.00000 2.06482 R6 2.90603 0.00000 -0.00002 0.00001 0.00000 2.90603 R7 2.68093 -0.00001 0.00000 -0.00001 -0.00002 2.68091 R8 2.07011 0.00000 -0.00001 0.00000 0.00000 2.07011 R9 2.79940 0.00000 -0.00001 -0.00001 -0.00002 2.79938 R10 2.73030 0.00000 0.00003 0.00001 0.00004 2.73034 R11 2.04774 0.00000 0.00000 0.00000 0.00000 2.04775 R12 2.79824 0.00000 -0.00001 0.00000 -0.00001 2.79823 R13 2.06363 0.00000 -0.00001 0.00000 -0.00001 2.06362 R14 2.05956 0.00000 0.00001 0.00000 0.00001 2.05957 R15 2.07461 0.00000 -0.00001 0.00000 0.00000 2.07460 R16 2.68636 0.00000 0.00001 0.00000 0.00001 2.68637 R17 1.82810 0.00000 -0.00001 0.00001 0.00000 1.82810 R18 2.68571 0.00000 0.00000 -0.00003 -0.00002 2.68569 R19 1.82069 0.00000 -0.00001 0.00001 0.00000 1.82069 A1 1.89352 0.00000 0.00000 0.00000 0.00001 1.89353 A2 1.90351 0.00000 0.00000 0.00000 0.00001 1.90352 A3 1.92572 0.00000 0.00000 0.00000 0.00000 1.92573 A4 1.89483 0.00000 0.00000 0.00000 0.00000 1.89482 A5 1.92852 0.00000 -0.00001 -0.00001 -0.00002 1.92850 A6 1.91716 0.00000 0.00000 0.00001 0.00001 1.91717 A7 1.93245 0.00000 0.00000 0.00000 0.00000 1.93245 A8 1.93372 0.00000 0.00000 0.00002 0.00002 1.93374 A9 1.85514 0.00000 -0.00001 -0.00002 -0.00003 1.85512 A10 1.91177 0.00000 0.00000 -0.00001 -0.00001 1.91177 A11 1.89091 0.00000 0.00000 0.00000 0.00000 1.89091 A12 1.93896 0.00000 0.00001 0.00000 0.00000 1.93896 A13 1.88885 0.00000 0.00000 0.00001 0.00001 1.88886 A14 1.97180 0.00000 0.00000 0.00002 0.00002 1.97182 A15 1.83507 0.00000 0.00000 -0.00001 -0.00001 1.83506 A16 1.93840 0.00000 0.00001 0.00000 0.00000 1.93840 A17 1.87583 0.00000 -0.00002 -0.00001 -0.00003 1.87580 A18 1.94832 0.00000 0.00000 0.00000 0.00000 1.94832 A19 2.03751 0.00000 0.00000 0.00000 0.00000 2.03752 A20 2.14155 0.00000 0.00002 0.00000 0.00002 2.14157 A21 2.08637 0.00000 -0.00003 -0.00001 -0.00003 2.08634 A22 1.94639 0.00000 0.00000 0.00000 0.00000 1.94639 A23 1.95205 0.00000 -0.00001 0.00000 0.00000 1.95205 A24 1.93400 0.00000 0.00000 0.00001 0.00001 1.93401 A25 1.89447 0.00000 0.00001 0.00000 0.00000 1.89448 A26 1.86141 0.00000 0.00001 0.00000 0.00001 1.86142 A27 1.87159 0.00000 -0.00001 -0.00001 -0.00002 1.87157 A28 1.91346 -0.00001 -0.00001 -0.00001 -0.00002 1.91345 A29 1.77792 -0.00001 0.00000 -0.00003 -0.00003 1.77788 A30 1.89286 0.00001 0.00000 0.00003 0.00003 1.89289 A31 1.77629 0.00001 0.00000 0.00004 0.00004 1.77632 D1 -1.11369 0.00000 -0.00002 -0.00010 -0.00011 -1.11380 D2 1.01111 0.00000 -0.00001 -0.00009 -0.00010 1.01101 D3 3.11950 0.00000 -0.00001 -0.00009 -0.00010 3.11940 D4 3.07553 0.00000 -0.00002 -0.00009 -0.00011 3.07541 D5 -1.08286 0.00000 -0.00001 -0.00009 -0.00010 -1.08296 D6 1.02553 0.00000 -0.00001 -0.00009 -0.00010 1.02543 D7 0.98542 0.00000 -0.00001 -0.00009 -0.00010 0.98532 D8 3.11022 0.00000 -0.00001 -0.00008 -0.00009 3.11014 D9 -1.06457 0.00000 -0.00001 -0.00008 -0.00009 -1.06466 D10 1.00854 0.00000 0.00000 -0.00004 -0.00004 1.00850 D11 -1.14527 0.00000 -0.00001 -0.00005 -0.00007 -1.14534 D12 3.00909 0.00000 -0.00002 -0.00005 -0.00007 3.00902 D13 -3.13776 0.00000 0.00001 -0.00003 -0.00002 -3.13778 D14 0.99162 0.00000 -0.00001 -0.00004 -0.00005 0.99157 D15 -1.13721 0.00000 -0.00001 -0.00004 -0.00005 -1.13726 D16 -1.04941 0.00000 0.00001 -0.00003 -0.00002 -1.04944 D17 3.07996 0.00000 0.00000 -0.00005 -0.00005 3.07991 D18 0.95114 0.00000 -0.00001 -0.00005 -0.00005 0.95108 D19 2.65751 0.00000 -0.00005 -0.00003 -0.00009 2.65743 D20 0.58008 0.00000 -0.00005 -0.00003 -0.00008 0.58001 D21 -1.52066 0.00000 -0.00005 -0.00002 -0.00007 -1.52073 D22 -0.92968 0.00000 0.00028 0.00011 0.00039 -0.92928 D23 2.41446 0.00000 0.00033 0.00011 0.00044 2.41490 D24 -3.05584 0.00000 0.00027 0.00009 0.00036 -3.05548 D25 0.28829 0.00000 0.00032 0.00009 0.00041 0.28870 D26 1.13420 0.00000 0.00028 0.00011 0.00039 1.13459 D27 -1.80485 0.00000 0.00033 0.00011 0.00044 -1.80441 D28 -2.97479 0.00000 0.00004 -0.00003 0.00000 -2.97479 D29 -0.96520 0.00000 0.00003 -0.00003 0.00000 -0.96520 D30 1.16440 0.00000 0.00003 -0.00005 -0.00002 1.16438 D31 -0.63589 0.00000 0.00042 0.00002 0.00044 -0.63545 D32 -2.76105 0.00000 0.00042 0.00002 0.00044 -2.76061 D33 1.43484 0.00000 0.00044 0.00002 0.00046 1.43530 D34 2.71369 0.00000 0.00047 0.00002 0.00049 2.71417 D35 0.58852 0.00000 0.00047 0.00002 0.00049 0.58901 D36 -1.49877 0.00000 0.00049 0.00002 0.00051 -1.49826 D37 1.27472 0.00000 0.00011 0.00003 0.00014 1.27486 D38 1.73608 0.00000 0.00009 -0.00015 -0.00007 1.73601 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001771 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-2.176616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0905 -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) 1.0927 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5378 -DE/DX = 0.0 ! ! R7 R(5,15) 1.4187 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4814 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4448 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4808 -DE/DX = 0.0 ! ! R13 R(11,12) 1.092 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0978 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4216 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9674 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4212 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9635 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4909 -DE/DX = 0.0 ! ! A2 A(1,2,4) 109.0633 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3357 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.5656 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.4959 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.8454 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.721 -DE/DX = 0.0 ! ! A8 A(2,5,7) 110.794 -DE/DX = 0.0 ! ! A9 A(2,5,15) 106.292 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.5365 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.3409 -DE/DX = 0.0 ! ! A12 A(7,5,15) 111.0941 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.2231 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.9758 -DE/DX = 0.0 ! ! A15 A(5,7,18) 105.142 -DE/DX = 0.0 ! ! A16 A(8,7,9) 111.0621 -DE/DX = 0.0 ! ! A17 A(8,7,18) 107.4771 -DE/DX = 0.0 ! ! A18 A(9,7,18) 111.6306 -DE/DX = 0.0 ! ! A19 A(7,9,10) 116.7409 -DE/DX = 0.0 ! ! A20 A(7,9,11) 122.7019 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.5404 -DE/DX = 0.0 ! ! A22 A(9,11,12) 111.5201 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.8444 -DE/DX = 0.0 ! ! A24 A(9,11,14) 110.8098 -DE/DX = 0.0 ! ! A25 A(12,11,13) 108.5454 -DE/DX = 0.0 ! ! A26 A(12,11,14) 106.6507 -DE/DX = 0.0 ! ! A27 A(13,11,14) 107.2345 -DE/DX = 0.0 ! ! A28 A(5,15,16) 109.6335 -DE/DX = 0.0 ! ! A29 A(15,16,17) 101.867 -DE/DX = 0.0 ! ! A30 A(7,18,19) 108.4528 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.7738 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.8097 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 57.9325 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) 178.7343 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 176.2146 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -62.0432 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 58.7586 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.4605 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 178.2027 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -60.9956 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 57.7851 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -65.6192 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 172.4081 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -179.7803 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 56.8155 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -65.1573 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -60.127 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 176.4688 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 54.496 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 152.2643 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 33.2363 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -87.1273 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -53.2665 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 138.3382 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -175.0869 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 16.5179 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 64.9847 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -103.4105 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -170.4431 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) -55.302 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 66.7149 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) -36.4338 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -158.1968 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) 82.2104 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 155.4828 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 33.7198 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) -85.8731 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) 73.0361 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 99.4699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.141339 -2.720416 0.148047 2 6 0 -0.962115 -2.159050 -0.296069 3 1 0 -0.853121 -2.186852 -1.380732 4 1 0 -1.903033 -2.635362 -0.030276 5 6 0 -0.951352 -0.726039 0.202386 6 1 0 -1.127190 -0.690295 1.280212 7 6 0 0.388442 -0.044901 -0.122957 8 1 0 0.541028 -0.089324 -1.206823 9 6 0 1.533093 -0.645190 0.600857 10 1 0 1.441652 -0.724353 1.677706 11 6 0 2.844786 -0.891639 -0.040541 12 1 0 2.729811 -1.202352 -1.081100 13 1 0 3.417608 -1.653771 0.487526 14 1 0 3.452001 0.022926 -0.050595 15 8 0 -2.028539 -0.070456 -0.447650 16 8 0 -2.498958 0.996481 0.365481 17 1 0 -1.789967 1.647556 0.269146 18 8 0 0.202303 1.343076 0.232503 19 8 0 1.318213 2.083035 -0.244014 20 1 0 0.969305 2.462685 -1.057893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089056 0.000000 3 H 1.768754 1.090480 0.000000 4 H 1.772738 1.087588 1.768392 0.000000 5 C 2.153280 1.517265 2.156360 2.146006 0.000000 6 H 2.524895 2.160822 3.065195 2.470343 1.092659 7 C 2.740893 2.514676 2.776946 3.459759 1.537806 8 H 3.037095 2.715267 2.524582 3.720216 2.149064 9 C 2.704685 3.053245 3.463731 4.020706 2.517495 10 H 2.971529 3.425236 4.093767 4.213797 2.811235 11 C 3.506698 4.020462 4.141039 5.057911 3.807506 12 H 3.472582 3.893823 3.727790 4.961955 3.927490 13 H 3.730829 4.477868 4.691875 5.435151 4.475467 14 H 4.525205 4.930080 5.018611 5.978570 4.473753 15 O 3.307366 2.349993 2.594491 2.601672 1.418686 16 O 4.406924 3.571683 3.986434 3.701626 2.321371 17 H 4.670313 3.936376 4.278137 4.294860 2.518270 18 O 4.078871 3.728290 4.022044 4.508820 2.369191 19 O 5.035588 4.816419 4.923286 5.717113 3.638832 20 H 5.436208 5.066675 5.004363 5.941078 3.930037 6 7 8 9 10 6 H 0.000000 7 C 2.163922 0.000000 8 H 3.054417 1.095455 0.000000 9 C 2.746027 1.481377 2.135624 0.000000 10 H 2.599637 2.193922 3.087863 1.083620 0.000000 11 C 4.190647 2.599497 2.703928 1.480766 2.224666 12 H 4.551313 2.782039 2.458742 2.138116 3.082019 13 H 4.712943 3.483820 3.686873 2.140439 2.486915 14 H 4.821693 3.065164 3.134203 2.133771 2.754442 15 O 2.045028 2.438827 2.679435 3.756981 4.121523 16 O 2.358748 3.108075 3.590631 4.359808 4.495733 17 H 2.631933 2.786328 3.260180 4.050857 4.248925 18 O 2.645722 1.444812 2.058681 2.420720 2.810491 19 O 3.999328 2.325347 2.500032 2.864121 3.404361 20 H 4.450091 2.738521 2.591978 3.567660 4.226562 11 12 13 14 15 11 C 0.000000 12 H 1.092028 0.000000 13 H 1.089874 1.771280 0.000000 14 H 1.097834 1.756361 1.761270 0.000000 15 O 4.958768 4.931972 5.748214 5.495698 0.000000 16 O 5.682029 5.853844 6.484172 6.044406 1.421560 17 H 5.293803 5.511219 6.169708 5.497262 1.876773 18 O 3.471487 3.820085 4.402762 3.519016 2.727148 19 O 3.349703 3.672477 4.348141 2.972290 3.984939 20 H 3.975415 4.066007 5.032665 3.623651 3.971935 16 17 18 19 20 16 O 0.000000 17 H 0.967391 0.000000 18 O 2.726651 2.015736 0.000000 19 O 4.015331 3.180214 1.421219 0.000000 20 H 4.025494 3.168447 1.872683 0.963468 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 0.082515 2.723798 0.181179 2 6 0 0.917592 2.185219 -0.264493 3 1 0 0.815758 2.225780 -1.349449 4 1 0 1.846789 2.676633 0.014705 5 6 0 0.932236 0.745543 0.214270 6 1 0 1.101107 0.698479 1.292775 7 6 0 -0.391186 0.042168 -0.130206 8 1 0 -0.536942 0.098458 -1.214461 9 6 0 -1.552834 0.609293 0.593272 10 1 0 -1.470656 0.675419 1.671746 11 6 0 -2.864653 0.838152 -0.054356 12 1 0 -2.748595 1.165434 -1.089702 13 1 0 -3.456483 1.581264 0.479823 14 1 0 -3.453186 -0.088205 -0.081366 15 8 0 2.027029 0.120767 -0.436692 16 8 0 2.513119 -0.947613 0.365253 17 1 0 1.818123 -1.611414 0.254817 18 8 0 -0.179580 -1.346558 0.207645 19 8 0 -1.276908 -2.102152 -0.287139 20 1 0 -0.914637 -2.463453 -1.103528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0412499 1.2323800 0.8278796 ********************************************************************** 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 -- -19.33045 -19.32465 -19.30944 -19.29767 -10.35378 Alpha occ. eigenvalues -- -10.35172 -10.30808 -10.28975 -10.28752 -1.25376 Alpha occ. eigenvalues -- -1.23044 -1.03684 -1.01014 -0.90198 -0.85545 Alpha occ. eigenvalues -- -0.79151 -0.72204 -0.68802 -0.63892 -0.63404 Alpha occ. eigenvalues -- -0.59761 -0.57768 -0.54837 -0.54057 -0.52623 Alpha occ. eigenvalues -- -0.51021 -0.50273 -0.49113 -0.47934 -0.46302 Alpha occ. eigenvalues -- -0.45328 -0.44127 -0.40621 -0.38512 -0.37759 Alpha occ. eigenvalues -- -0.35435 -0.29169 Alpha virt. eigenvalues -- 0.02655 0.03178 0.03834 0.03969 0.05309 Alpha virt. eigenvalues -- 0.05421 0.05705 0.05904 0.06629 0.07659 Alpha virt. eigenvalues -- 0.08120 0.09408 0.10198 0.10880 0.10954 Alpha virt. eigenvalues -- 0.11277 0.11571 0.12003 0.12178 0.12644 Alpha virt. eigenvalues -- 0.13064 0.13540 0.14169 0.14273 0.14696 Alpha virt. eigenvalues -- 0.15846 0.16238 0.16287 0.16868 0.17774 Alpha virt. eigenvalues -- 0.18105 0.18636 0.19706 0.19874 0.20517 Alpha virt. eigenvalues -- 0.20715 0.21170 0.21922 0.22583 0.22869 Alpha virt. eigenvalues -- 0.23475 0.23507 0.24740 0.24957 0.25415 Alpha virt. eigenvalues -- 0.25856 0.26436 0.27220 0.27803 0.27958 Alpha virt. eigenvalues -- 0.28167 0.28665 0.29326 0.29972 0.30710 Alpha virt. eigenvalues -- 0.30873 0.32208 0.32266 0.32655 0.32999 Alpha virt. eigenvalues -- 0.33680 0.33765 0.33961 0.34855 0.35375 Alpha virt. eigenvalues -- 0.36240 0.36431 0.37114 0.37361 0.38261 Alpha virt. eigenvalues -- 0.38558 0.38816 0.39519 0.39755 0.40287 Alpha virt. eigenvalues -- 0.40659 0.41326 0.41488 0.41564 0.42366 Alpha virt. eigenvalues -- 0.43058 0.43402 0.43864 0.44407 0.44731 Alpha virt. eigenvalues -- 0.45321 0.45506 0.46040 0.46891 0.46934 Alpha virt. eigenvalues -- 0.47673 0.48463 0.48574 0.48828 0.48961 Alpha virt. eigenvalues -- 0.49551 0.50925 0.51779 0.52022 0.52628 Alpha virt. eigenvalues -- 0.52788 0.53540 0.54136 0.54598 0.54706 Alpha virt. eigenvalues -- 0.55792 0.56447 0.56637 0.57240 0.57702 Alpha virt. eigenvalues -- 0.57865 0.58349 0.59253 0.59685 0.60411 Alpha virt. eigenvalues -- 0.62371 0.62958 0.63489 0.63762 0.64836 Alpha virt. eigenvalues -- 0.65051 0.66610 0.67242 0.67655 0.68798 Alpha virt. eigenvalues -- 0.69551 0.70594 0.71466 0.72730 0.73323 Alpha virt. eigenvalues -- 0.74029 0.74727 0.75501 0.75941 0.76248 Alpha virt. eigenvalues -- 0.77487 0.77865 0.78740 0.79075 0.79562 Alpha virt. eigenvalues -- 0.80167 0.80394 0.80924 0.81834 0.82368 Alpha virt. eigenvalues -- 0.83138 0.84050 0.84398 0.84744 0.85944 Alpha virt. eigenvalues -- 0.86430 0.87040 0.87222 0.88057 0.89161 Alpha virt. eigenvalues -- 0.89422 0.90355 0.90966 0.91341 0.92291 Alpha virt. eigenvalues -- 0.92933 0.93153 0.93943 0.94267 0.94765 Alpha virt. eigenvalues -- 0.95644 0.96573 0.96810 0.97252 0.97819 Alpha virt. eigenvalues -- 0.98838 0.99641 1.00263 1.00842 1.00853 Alpha virt. eigenvalues -- 1.02012 1.02769 1.02852 1.03305 1.03894 Alpha virt. eigenvalues -- 1.04915 1.05495 1.05769 1.06752 1.07512 Alpha virt. eigenvalues -- 1.07965 1.08384 1.09875 1.10540 1.11328 Alpha virt. eigenvalues -- 1.11582 1.12497 1.12892 1.13366 1.14823 Alpha virt. eigenvalues -- 1.15023 1.15336 1.16067 1.16804 1.17505 Alpha virt. eigenvalues -- 1.18189 1.18654 1.20167 1.20622 1.20880 Alpha virt. eigenvalues -- 1.21761 1.22401 1.22919 1.24295 1.25586 Alpha virt. eigenvalues -- 1.26376 1.26693 1.27184 1.27953 1.28915 Alpha virt. eigenvalues -- 1.29308 1.30277 1.31089 1.31900 1.32172 Alpha virt. eigenvalues -- 1.32982 1.34465 1.35301 1.36234 1.36588 Alpha virt. eigenvalues -- 1.37943 1.38241 1.39018 1.39754 1.40696 Alpha virt. eigenvalues -- 1.41462 1.42153 1.42806 1.43762 1.44679 Alpha virt. eigenvalues -- 1.45359 1.46899 1.47640 1.49008 1.49671 Alpha virt. eigenvalues -- 1.50394 1.50591 1.51626 1.51977 1.52063 Alpha virt. eigenvalues -- 1.52939 1.53764 1.55564 1.56180 1.56781 Alpha virt. eigenvalues -- 1.56866 1.58227 1.58719 1.59336 1.60461 Alpha virt. eigenvalues -- 1.61191 1.61372 1.61883 1.62830 1.63525 Alpha virt. eigenvalues -- 1.63904 1.64850 1.65354 1.66438 1.66796 Alpha virt. eigenvalues -- 1.67467 1.68964 1.69824 1.70524 1.71271 Alpha virt. eigenvalues -- 1.71897 1.72538 1.73187 1.73678 1.75305 Alpha virt. eigenvalues -- 1.76128 1.76793 1.77786 1.78453 1.79134 Alpha virt. eigenvalues -- 1.79206 1.81224 1.82264 1.82712 1.84216 Alpha virt. eigenvalues -- 1.84750 1.85258 1.87275 1.88464 1.88802 Alpha virt. eigenvalues -- 1.90071 1.90307 1.91046 1.92623 1.93347 Alpha virt. eigenvalues -- 1.94061 1.95119 1.97094 1.98215 1.99176 Alpha virt. eigenvalues -- 2.00650 2.01547 2.02854 2.03175 2.05026 Alpha virt. eigenvalues -- 2.05901 2.06343 2.07500 2.08699 2.09483 Alpha virt. eigenvalues -- 2.10349 2.11826 2.12431 2.12658 2.14455 Alpha virt. eigenvalues -- 2.15216 2.15678 2.16673 2.18294 2.19573 Alpha virt. eigenvalues -- 2.20340 2.22402 2.23411 2.23995 2.25224 Alpha virt. eigenvalues -- 2.26120 2.27452 2.28629 2.29917 2.30888 Alpha virt. eigenvalues -- 2.31276 2.33269 2.34242 2.35466 2.35850 Alpha virt. eigenvalues -- 2.37129 2.40958 2.41545 2.43037 2.43983 Alpha virt. eigenvalues -- 2.47754 2.49275 2.50877 2.51360 2.51539 Alpha virt. eigenvalues -- 2.52410 2.53094 2.55173 2.56917 2.58331 Alpha virt. eigenvalues -- 2.60637 2.60687 2.64212 2.65649 2.66732 Alpha virt. eigenvalues -- 2.68328 2.69001 2.71581 2.72524 2.73297 Alpha virt. eigenvalues -- 2.75287 2.76432 2.79409 2.79637 2.82344 Alpha virt. eigenvalues -- 2.84376 2.84846 2.87274 2.89250 2.91582 Alpha virt. eigenvalues -- 2.93681 2.94176 2.96700 2.99005 3.00464 Alpha virt. eigenvalues -- 3.03090 3.04468 3.05172 3.07157 3.07493 Alpha virt. eigenvalues -- 3.11582 3.12679 3.15511 3.16598 3.18310 Alpha virt. eigenvalues -- 3.19718 3.21354 3.23225 3.24450 3.27448 Alpha virt. eigenvalues -- 3.28764 3.30144 3.30615 3.31862 3.33481 Alpha virt. eigenvalues -- 3.35074 3.36755 3.37750 3.38531 3.38770 Alpha virt. eigenvalues -- 3.41251 3.42255 3.43531 3.44332 3.45510 Alpha virt. eigenvalues -- 3.46262 3.47525 3.48566 3.50333 3.52527 Alpha virt. eigenvalues -- 3.53320 3.53576 3.56083 3.56153 3.58542 Alpha virt. eigenvalues -- 3.59611 3.61461 3.63391 3.65002 3.66160 Alpha virt. eigenvalues -- 3.67586 3.68755 3.71049 3.71412 3.72150 Alpha virt. eigenvalues -- 3.72873 3.74503 3.75005 3.76420 3.77395 Alpha virt. eigenvalues -- 3.78279 3.79381 3.83480 3.84649 3.84902 Alpha virt. eigenvalues -- 3.86389 3.87957 3.88233 3.91024 3.92147 Alpha virt. eigenvalues -- 3.93148 3.95428 3.97094 3.98766 3.99640 Alpha virt. eigenvalues -- 4.00087 4.00994 4.01672 4.04051 4.04788 Alpha virt. eigenvalues -- 4.06080 4.07553 4.08592 4.09883 4.11367 Alpha virt. eigenvalues -- 4.11924 4.14366 4.14999 4.16277 4.17209 Alpha virt. eigenvalues -- 4.19111 4.19684 4.21956 4.22784 4.24124 Alpha virt. eigenvalues -- 4.25342 4.26922 4.28809 4.29701 4.31072 Alpha virt. eigenvalues -- 4.34338 4.34999 4.36016 4.37535 4.38868 Alpha virt. eigenvalues -- 4.40451 4.42213 4.42653 4.45174 4.45504 Alpha virt. eigenvalues -- 4.47069 4.48476 4.50907 4.53046 4.53539 Alpha virt. eigenvalues -- 4.54353 4.54741 4.58068 4.59659 4.60220 Alpha virt. eigenvalues -- 4.61238 4.61941 4.63555 4.65545 4.68021 Alpha virt. eigenvalues -- 4.71735 4.72316 4.73254 4.74690 4.77296 Alpha virt. eigenvalues -- 4.79044 4.80914 4.81329 4.84030 4.85412 Alpha virt. eigenvalues -- 4.86344 4.87916 4.90873 4.92061 4.93661 Alpha virt. eigenvalues -- 4.95350 4.95940 4.97581 4.99736 5.00547 Alpha virt. eigenvalues -- 5.01326 5.03102 5.03554 5.06192 5.09626 Alpha virt. eigenvalues -- 5.10845 5.12015 5.13114 5.13785 5.15372 Alpha virt. eigenvalues -- 5.16679 5.17586 5.19102 5.20200 5.21289 Alpha virt. eigenvalues -- 5.22901 5.24805 5.25702 5.26673 5.27954 Alpha virt. eigenvalues -- 5.29730 5.31738 5.33743 5.37391 5.38012 Alpha virt. eigenvalues -- 5.40954 5.45309 5.49809 5.52639 5.54194 Alpha virt. eigenvalues -- 5.55040 5.57885 5.60617 5.65507 5.67353 Alpha virt. eigenvalues -- 5.71253 5.73076 5.78387 5.82524 5.85415 Alpha virt. eigenvalues -- 5.89587 5.92623 5.93154 5.95684 5.98287 Alpha virt. eigenvalues -- 6.03602 6.04895 6.07324 6.09769 6.14217 Alpha virt. eigenvalues -- 6.14865 6.27227 6.29652 6.33684 6.36757 Alpha virt. eigenvalues -- 6.36906 6.38796 6.45944 6.47082 6.49855 Alpha virt. eigenvalues -- 6.52153 6.53185 6.55420 6.56375 6.58885 Alpha virt. eigenvalues -- 6.62290 6.63117 6.68031 6.69300 6.71292 Alpha virt. eigenvalues -- 6.74792 6.77984 6.80934 6.81516 6.89172 Alpha virt. eigenvalues -- 6.91224 6.92393 6.94481 6.96762 6.99679 Alpha virt. eigenvalues -- 7.01074 7.01147 7.02819 7.04935 7.08466 Alpha virt. eigenvalues -- 7.11926 7.13334 7.14851 7.21101 7.24861 Alpha virt. eigenvalues -- 7.27494 7.31110 7.34035 7.42627 7.46431 Alpha virt. eigenvalues -- 7.47619 7.63407 7.68706 7.73824 7.78416 Alpha virt. eigenvalues -- 7.80573 7.85517 8.21617 8.23708 8.36129 Alpha virt. eigenvalues -- 8.38760 14.80439 15.12620 15.64038 15.71899 Alpha virt. eigenvalues -- 16.36133 17.27368 17.67852 18.42049 19.22536 Beta occ. eigenvalues -- -19.32867 -19.32469 -19.30927 -19.29767 -10.35455 Beta occ. eigenvalues -- -10.35128 -10.29706 -10.29041 -10.28735 -1.25161 Beta occ. eigenvalues -- -1.23007 -1.03432 -1.00930 -0.88651 -0.84980 Beta occ. eigenvalues -- -0.78900 -0.71362 -0.67903 -0.63741 -0.62878 Beta occ. eigenvalues -- -0.59033 -0.57582 -0.54363 -0.53891 -0.52507 Beta occ. eigenvalues -- -0.49821 -0.49508 -0.48891 -0.47751 -0.46002 Beta occ. eigenvalues -- -0.45006 -0.44033 -0.40150 -0.38344 -0.37470 Beta occ. eigenvalues -- -0.35234 Beta virt. eigenvalues -- -0.00145 0.02780 0.03341 0.03971 0.04116 Beta virt. eigenvalues -- 0.05487 0.05599 0.05871 0.06020 0.06702 Beta virt. eigenvalues -- 0.07866 0.08249 0.09565 0.10402 0.10944 Beta virt. eigenvalues -- 0.11099 0.11366 0.11684 0.12116 0.12380 Beta virt. eigenvalues -- 0.12753 0.13121 0.13637 0.14258 0.14429 Beta virt. eigenvalues -- 0.14785 0.15951 0.16371 0.16407 0.17012 Beta virt. eigenvalues -- 0.17970 0.18229 0.18725 0.19772 0.20051 Beta virt. eigenvalues -- 0.20535 0.20833 0.21363 0.21960 0.22907 Beta virt. eigenvalues -- 0.22968 0.23557 0.23691 0.24900 0.25153 Beta virt. eigenvalues -- 0.25495 0.25985 0.26546 0.27364 0.27881 Beta virt. eigenvalues -- 0.28084 0.28475 0.28772 0.29491 0.30117 Beta virt. eigenvalues -- 0.30833 0.30986 0.32257 0.32324 0.32903 Beta virt. eigenvalues -- 0.33178 0.33950 0.34023 0.34203 0.35320 Beta virt. eigenvalues -- 0.35474 0.36361 0.36585 0.37234 0.37393 Beta virt. eigenvalues -- 0.38432 0.38833 0.39115 0.39632 0.39767 Beta virt. eigenvalues -- 0.40324 0.40736 0.41431 0.41600 0.41673 Beta virt. eigenvalues -- 0.42646 0.43143 0.43544 0.43974 0.44502 Beta virt. eigenvalues -- 0.44996 0.45382 0.45593 0.46068 0.46934 Beta virt. eigenvalues -- 0.47259 0.47876 0.48571 0.48615 0.48893 Beta virt. eigenvalues -- 0.49091 0.49763 0.50970 0.51852 0.52109 Beta virt. eigenvalues -- 0.52710 0.52814 0.53657 0.54330 0.54831 Beta virt. eigenvalues -- 0.54917 0.55882 0.56528 0.56661 0.57326 Beta virt. eigenvalues -- 0.57850 0.58004 0.58478 0.59415 0.59851 Beta virt. eigenvalues -- 0.60445 0.62449 0.63015 0.63510 0.63776 Beta virt. eigenvalues -- 0.64896 0.65081 0.66666 0.67309 0.67769 Beta virt. eigenvalues -- 0.69067 0.69646 0.70626 0.71664 0.72830 Beta virt. eigenvalues -- 0.73428 0.74121 0.74782 0.75510 0.75993 Beta virt. eigenvalues -- 0.76299 0.77545 0.77965 0.78859 0.79114 Beta virt. eigenvalues -- 0.79648 0.80222 0.80539 0.80934 0.81914 Beta virt. eigenvalues -- 0.82488 0.83201 0.84099 0.84471 0.84833 Beta virt. eigenvalues -- 0.86013 0.86462 0.87135 0.87332 0.88147 Beta virt. eigenvalues -- 0.89228 0.89469 0.90463 0.91038 0.91450 Beta virt. eigenvalues -- 0.92342 0.92921 0.93264 0.94054 0.94368 Beta virt. eigenvalues -- 0.94842 0.95689 0.96696 0.97006 0.97331 Beta virt. eigenvalues -- 0.97880 0.98969 0.99705 1.00356 1.00869 Beta virt. eigenvalues -- 1.00929 1.02138 1.02750 1.02973 1.03383 Beta virt. eigenvalues -- 1.03970 1.04946 1.05504 1.05782 1.06813 Beta virt. eigenvalues -- 1.07564 1.08000 1.08416 1.09885 1.10599 Beta virt. eigenvalues -- 1.11294 1.11710 1.12599 1.12902 1.13402 Beta virt. eigenvalues -- 1.14909 1.15055 1.15348 1.16237 1.16817 Beta virt. eigenvalues -- 1.17543 1.18224 1.18800 1.20284 1.20824 Beta virt. eigenvalues -- 1.20937 1.21857 1.22513 1.22954 1.24326 Beta virt. eigenvalues -- 1.25581 1.26366 1.26723 1.27288 1.27937 Beta virt. eigenvalues -- 1.28920 1.29373 1.30291 1.31126 1.31953 Beta virt. eigenvalues -- 1.32210 1.33097 1.34508 1.35324 1.36184 Beta virt. eigenvalues -- 1.36734 1.37928 1.38297 1.39066 1.39941 Beta virt. eigenvalues -- 1.40862 1.41463 1.42139 1.42930 1.43852 Beta virt. eigenvalues -- 1.44912 1.45506 1.47041 1.47791 1.49053 Beta virt. eigenvalues -- 1.49802 1.50433 1.50762 1.51686 1.52045 Beta virt. eigenvalues -- 1.52123 1.53108 1.53898 1.55688 1.56312 Beta virt. eigenvalues -- 1.56879 1.56909 1.58385 1.58818 1.59554 Beta virt. eigenvalues -- 1.60525 1.61396 1.61620 1.61980 1.62895 Beta virt. eigenvalues -- 1.63633 1.64032 1.65009 1.65490 1.66570 Beta virt. eigenvalues -- 1.66916 1.67541 1.69162 1.69899 1.70574 Beta virt. eigenvalues -- 1.71616 1.72071 1.72594 1.73228 1.74163 Beta virt. eigenvalues -- 1.75444 1.76290 1.76860 1.77854 1.78614 Beta virt. eigenvalues -- 1.79231 1.79309 1.81318 1.82547 1.82975 Beta virt. eigenvalues -- 1.84330 1.84863 1.85476 1.87345 1.88686 Beta virt. eigenvalues -- 1.88892 1.90283 1.90737 1.91248 1.92820 Beta virt. eigenvalues -- 1.93616 1.94367 1.95199 1.97214 1.98566 Beta virt. eigenvalues -- 1.99334 2.00843 2.01724 2.03008 2.03384 Beta virt. eigenvalues -- 2.05153 2.06043 2.06707 2.07637 2.08766 Beta virt. eigenvalues -- 2.09718 2.10414 2.11953 2.12541 2.12779 Beta virt. eigenvalues -- 2.14568 2.15428 2.15732 2.16863 2.18452 Beta virt. eigenvalues -- 2.19627 2.20537 2.22583 2.23474 2.24153 Beta virt. eigenvalues -- 2.25402 2.26433 2.27626 2.28889 2.29986 Beta virt. eigenvalues -- 2.30983 2.31419 2.33325 2.34339 2.35559 Beta virt. eigenvalues -- 2.36136 2.37366 2.40982 2.41746 2.43106 Beta virt. eigenvalues -- 2.44134 2.47941 2.49427 2.51028 2.51429 Beta virt. eigenvalues -- 2.51657 2.52652 2.53162 2.55308 2.57110 Beta virt. eigenvalues -- 2.58459 2.60728 2.60889 2.64309 2.65841 Beta virt. eigenvalues -- 2.66823 2.68497 2.69068 2.71734 2.72585 Beta virt. eigenvalues -- 2.73527 2.75387 2.76528 2.79555 2.79743 Beta virt. eigenvalues -- 2.82740 2.84623 2.85284 2.87499 2.89471 Beta virt. eigenvalues -- 2.91813 2.93827 2.94335 2.96885 2.99145 Beta virt. eigenvalues -- 3.01223 3.03199 3.04702 3.05472 3.07361 Beta virt. eigenvalues -- 3.07634 3.12031 3.13401 3.15792 3.16716 Beta virt. eigenvalues -- 3.19098 3.20254 3.21624 3.23602 3.24662 Beta virt. eigenvalues -- 3.28258 3.29170 3.30366 3.30987 3.32764 Beta virt. eigenvalues -- 3.34062 3.35458 3.37307 3.37956 3.38757 Beta virt. eigenvalues -- 3.39152 3.41817 3.43059 3.43966 3.44729 Beta virt. eigenvalues -- 3.45907 3.46960 3.48436 3.48910 3.50711 Beta virt. eigenvalues -- 3.52810 3.53697 3.54272 3.56237 3.56541 Beta virt. eigenvalues -- 3.59486 3.59874 3.62255 3.63893 3.65540 Beta virt. eigenvalues -- 3.66647 3.68403 3.69025 3.71432 3.72341 Beta virt. eigenvalues -- 3.72687 3.73201 3.74986 3.75232 3.76860 Beta virt. eigenvalues -- 3.77499 3.78953 3.80244 3.83798 3.85068 Beta virt. eigenvalues -- 3.85340 3.86907 3.88132 3.88944 3.91631 Beta virt. eigenvalues -- 3.92401 3.93940 3.96081 3.97729 3.98976 Beta virt. eigenvalues -- 4.00026 4.00364 4.01164 4.02028 4.04531 Beta virt. eigenvalues -- 4.04946 4.06589 4.07965 4.08874 4.10386 Beta virt. eigenvalues -- 4.11640 4.12235 4.14929 4.15376 4.16504 Beta virt. eigenvalues -- 4.17437 4.19575 4.20000 4.22148 4.23101 Beta virt. eigenvalues -- 4.24374 4.25572 4.27564 4.29167 4.30009 Beta virt. eigenvalues -- 4.31324 4.34728 4.35234 4.36381 4.37702 Beta virt. eigenvalues -- 4.39017 4.40761 4.42463 4.42991 4.45603 Beta virt. eigenvalues -- 4.45734 4.47493 4.48755 4.51120 4.53331 Beta virt. eigenvalues -- 4.53718 4.54747 4.55145 4.58492 4.59895 Beta virt. eigenvalues -- 4.60583 4.61517 4.62268 4.63847 4.65790 Beta virt. eigenvalues -- 4.68206 4.71822 4.72695 4.73405 4.74818 Beta virt. eigenvalues -- 4.77603 4.79289 4.81111 4.81694 4.84360 Beta virt. eigenvalues -- 4.85688 4.86532 4.88014 4.91107 4.92318 Beta virt. eigenvalues -- 4.93828 4.95835 4.96115 4.97775 4.99996 Beta virt. eigenvalues -- 5.00669 5.01491 5.03462 5.03777 5.06285 Beta virt. eigenvalues -- 5.09798 5.11165 5.12698 5.13338 5.14167 Beta virt. eigenvalues -- 5.15467 5.16967 5.17661 5.19216 5.20528 Beta virt. eigenvalues -- 5.21750 5.23004 5.24949 5.25977 5.26935 Beta virt. eigenvalues -- 5.28067 5.30015 5.31944 5.33934 5.37866 Beta virt. eigenvalues -- 5.38128 5.41042 5.45494 5.50034 5.52928 Beta virt. eigenvalues -- 5.54467 5.55425 5.57968 5.60706 5.65658 Beta virt. eigenvalues -- 5.67442 5.71338 5.73230 5.78905 5.82679 Beta virt. eigenvalues -- 5.85529 5.89809 5.92908 5.93291 5.95828 Beta virt. eigenvalues -- 5.98486 6.03763 6.05068 6.07607 6.10098 Beta virt. eigenvalues -- 6.14301 6.14945 6.27359 6.29674 6.34039 Beta virt. eigenvalues -- 6.36799 6.37053 6.38833 6.45991 6.47130 Beta virt. eigenvalues -- 6.49902 6.52218 6.53336 6.55492 6.56545 Beta virt. eigenvalues -- 6.58946 6.62348 6.63177 6.68186 6.69421 Beta virt. eigenvalues -- 6.71484 6.74848 6.78110 6.81017 6.81567 Beta virt. eigenvalues -- 6.89264 6.91271 6.92439 6.94506 6.96858 Beta virt. eigenvalues -- 6.99770 7.01159 7.01208 7.02858 7.05007 Beta virt. eigenvalues -- 7.08515 7.11957 7.13513 7.14904 7.21154 Beta virt. eigenvalues -- 7.25111 7.27623 7.31272 7.34206 7.42794 Beta virt. eigenvalues -- 7.46591 7.47774 7.63534 7.68776 7.73888 Beta virt. eigenvalues -- 7.78563 7.80745 7.85653 8.21639 8.23808 Beta virt. eigenvalues -- 8.36193 8.38823 14.80617 15.12661 15.64101 Beta virt. eigenvalues -- 15.72002 16.37594 17.27372 17.67908 18.42113 Beta virt. eigenvalues -- 19.22957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.337754 0.346525 -0.009639 -0.017003 -0.002727 0.000778 2 C 0.346525 6.085426 0.416400 0.430726 -0.197549 -0.084731 3 H -0.009639 0.416400 0.418058 -0.003500 -0.027590 0.001105 4 H -0.017003 0.430726 -0.003500 0.414188 -0.022456 -0.029557 5 C -0.002727 -0.197549 -0.027590 -0.022456 5.640418 0.349291 6 H 0.000778 -0.084731 0.001105 -0.029557 0.349291 0.615501 7 C 0.006419 0.018471 -0.047507 -0.010317 -0.132873 -0.023114 8 H 0.014493 -0.013149 -0.014789 -0.008822 -0.099195 0.004896 9 C -0.008570 -0.029404 -0.005119 0.010811 0.138946 -0.066407 10 H 0.006973 0.012586 0.003048 -0.000104 -0.024926 -0.037849 11 C 0.002081 0.020111 0.007698 -0.001403 -0.015663 0.007754 12 H -0.000875 0.004765 0.001525 0.000258 0.001510 0.000558 13 H 0.000075 0.001238 0.000418 -0.000008 0.002085 0.001098 14 H -0.000366 0.000220 0.000140 -0.000143 0.000493 0.000915 15 O -0.007035 0.046470 0.015535 0.027165 -0.124886 -0.122779 16 O 0.000720 -0.025608 -0.004644 -0.003798 -0.065960 0.013553 17 H 0.000390 0.006361 -0.000227 -0.000620 0.000149 0.008044 18 O 0.002871 0.025154 0.005059 -0.002276 0.027750 0.002504 19 O -0.000318 -0.000621 0.000020 0.000551 -0.000084 -0.003939 20 H -0.000195 -0.001513 0.000060 0.000089 -0.000821 0.000036 7 8 9 10 11 12 1 H 0.006419 0.014493 -0.008570 0.006973 0.002081 -0.000875 2 C 0.018471 -0.013149 -0.029404 0.012586 0.020111 0.004765 3 H -0.047507 -0.014789 -0.005119 0.003048 0.007698 0.001525 4 H -0.010317 -0.008822 0.010811 -0.000104 -0.001403 0.000258 5 C -0.132873 -0.099195 0.138946 -0.024926 -0.015663 0.001510 6 H -0.023114 0.004896 -0.066407 -0.037849 0.007754 0.000558 7 C 5.957839 0.354948 -0.327603 -0.170446 -0.044103 -0.019867 8 H 0.354948 0.613262 -0.148956 0.009603 0.002795 -0.003468 9 C -0.327603 -0.148956 6.992688 0.249055 -0.170223 0.008811 10 H -0.170446 0.009603 0.249055 0.651682 -0.040685 0.001307 11 C -0.044103 0.002795 -0.170223 -0.040685 5.869337 0.366265 12 H -0.019867 -0.003468 0.008811 0.001307 0.366265 0.380618 13 H 0.016240 0.001127 -0.050458 -0.026077 0.427212 -0.008095 14 H -0.006619 -0.005059 -0.010323 -0.012592 0.396315 0.005275 15 O 0.010694 0.029978 0.013594 0.006590 -0.000645 0.000832 16 O 0.019170 -0.001942 -0.006811 -0.001470 0.000516 -0.000105 17 H 0.002926 -0.016041 -0.005375 -0.002092 0.000842 -0.000168 18 O -0.211767 -0.045295 0.053988 0.056955 0.016067 0.002070 19 O -0.130476 -0.031755 0.048903 -0.021964 0.007270 0.002341 20 H 0.019966 0.008822 -0.009318 -0.000634 0.002880 -0.000304 13 14 15 16 17 18 1 H 0.000075 -0.000366 -0.007035 0.000720 0.000390 0.002871 2 C 0.001238 0.000220 0.046470 -0.025608 0.006361 0.025154 3 H 0.000418 0.000140 0.015535 -0.004644 -0.000227 0.005059 4 H -0.000008 -0.000143 0.027165 -0.003798 -0.000620 -0.002276 5 C 0.002085 0.000493 -0.124886 -0.065960 0.000149 0.027750 6 H 0.001098 0.000915 -0.122779 0.013553 0.008044 0.002504 7 C 0.016240 -0.006619 0.010694 0.019170 0.002926 -0.211767 8 H 0.001127 -0.005059 0.029978 -0.001942 -0.016041 -0.045295 9 C -0.050458 -0.010323 0.013594 -0.006811 -0.005375 0.053988 10 H -0.026077 -0.012592 0.006590 -0.001470 -0.002092 0.056955 11 C 0.427212 0.396315 -0.000645 0.000516 0.000842 0.016067 12 H -0.008095 0.005275 0.000832 -0.000105 -0.000168 0.002070 13 H 0.373661 0.002317 -0.000486 0.000121 0.000071 -0.002439 14 H 0.002317 0.352545 -0.000188 -0.000012 0.000164 -0.001334 15 O -0.000486 -0.000188 8.796244 -0.200194 0.018856 0.012519 16 O 0.000121 -0.000012 -0.200194 8.534722 0.168312 -0.010110 17 H 0.000071 0.000164 0.018856 0.168312 0.544280 0.016769 18 O -0.002439 -0.001334 0.012519 -0.010110 0.016769 8.669532 19 O 0.000112 0.000940 0.002431 0.002816 -0.001320 -0.197261 20 H 0.000186 -0.001029 -0.002428 0.000006 0.000601 0.034976 19 20 1 H -0.000318 -0.000195 2 C -0.000621 -0.001513 3 H 0.000020 0.000060 4 H 0.000551 0.000089 5 C -0.000084 -0.000821 6 H -0.003939 0.000036 7 C -0.130476 0.019966 8 H -0.031755 0.008822 9 C 0.048903 -0.009318 10 H -0.021964 -0.000634 11 C 0.007270 0.002880 12 H 0.002341 -0.000304 13 H 0.000112 0.000186 14 H 0.000940 -0.001029 15 O 0.002431 -0.002428 16 O 0.002816 0.000006 17 H -0.001320 0.000601 18 O -0.197261 0.034976 19 O 8.467438 0.204851 20 H 0.204851 0.568657 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002894 -0.000255 0.000161 -0.000206 0.001595 0.000093 2 C -0.000255 0.024817 0.000304 -0.000278 0.002742 -0.000052 3 H 0.000161 0.000304 0.000772 -0.001831 0.001962 -0.000654 4 H -0.000206 -0.000278 -0.001831 0.007487 -0.004285 -0.000642 5 C 0.001595 0.002742 0.001962 -0.004285 0.015533 0.000302 6 H 0.000093 -0.000052 -0.000654 -0.000642 0.000302 -0.007503 7 C -0.002355 -0.001773 -0.002619 -0.000802 0.020337 0.011582 8 H -0.000375 -0.001465 0.000547 -0.000810 -0.002214 0.002011 9 C 0.006735 -0.006900 0.000375 0.003970 -0.000923 -0.005434 10 H -0.000733 -0.004494 0.000148 -0.000458 -0.002003 -0.000295 11 C -0.000272 0.000115 -0.000061 -0.000563 -0.002651 -0.000834 12 H -0.000155 -0.000278 0.000119 -0.000098 -0.000018 -0.000098 13 H 0.000110 0.000352 0.000040 -0.000062 0.000336 0.000139 14 H -0.000045 0.000055 -0.000037 0.000032 -0.000595 -0.000125 15 O -0.000072 -0.000766 0.000141 0.000351 -0.001994 0.000564 16 O 0.000004 0.000051 -0.000089 0.000110 0.000248 -0.000368 17 H -0.000020 -0.000124 -0.000025 0.000041 -0.000162 0.000086 18 O 0.000214 0.000741 0.000389 -0.000141 -0.000823 -0.001565 19 O 0.000010 0.000082 0.000026 -0.000009 -0.001578 0.000061 20 H -0.000007 -0.000008 -0.000016 0.000003 0.000335 0.000021 7 8 9 10 11 12 1 H -0.002355 -0.000375 0.006735 -0.000733 -0.000272 -0.000155 2 C -0.001773 -0.001465 -0.006900 -0.004494 0.000115 -0.000278 3 H -0.002619 0.000547 0.000375 0.000148 -0.000061 0.000119 4 H -0.000802 -0.000810 0.003970 -0.000458 -0.000563 -0.000098 5 C 0.020337 -0.002214 -0.000923 -0.002003 -0.002651 -0.000018 6 H 0.011582 0.002011 -0.005434 -0.000295 -0.000834 -0.000098 7 C -0.022592 0.012332 -0.020755 -0.008486 0.003797 0.005534 8 H 0.012332 0.009997 -0.042013 0.001900 0.003134 -0.000758 9 C -0.020755 -0.042013 1.310891 -0.062162 -0.068082 -0.013901 10 H -0.008486 0.001900 -0.062162 -0.062606 0.008011 -0.000673 11 C 0.003797 0.003134 -0.068082 0.008011 -0.024043 0.004077 12 H 0.005534 -0.000758 -0.013901 -0.000673 0.004077 -0.000115 13 H 0.003592 -0.000089 -0.001104 -0.004434 0.001496 0.006413 14 H -0.002332 0.001006 -0.007632 0.002525 0.022248 -0.001052 15 O -0.005997 -0.001090 0.002449 0.000428 0.000433 -0.000032 16 O 0.000527 0.000156 0.000069 -0.000022 -0.000094 -0.000005 17 H 0.000495 -0.000174 0.000263 0.000069 -0.000027 0.000008 18 O -0.047644 0.002902 -0.019858 0.008064 0.004540 0.000539 19 O 0.007057 -0.003889 0.005273 -0.001837 0.001221 -0.000075 20 H 0.000018 -0.000007 -0.000313 -0.000255 -0.000240 -0.000058 13 14 15 16 17 18 1 H 0.000110 -0.000045 -0.000072 0.000004 -0.000020 0.000214 2 C 0.000352 0.000055 -0.000766 0.000051 -0.000124 0.000741 3 H 0.000040 -0.000037 0.000141 -0.000089 -0.000025 0.000389 4 H -0.000062 0.000032 0.000351 0.000110 0.000041 -0.000141 5 C 0.000336 -0.000595 -0.001994 0.000248 -0.000162 -0.000823 6 H 0.000139 -0.000125 0.000564 -0.000368 0.000086 -0.001565 7 C 0.003592 -0.002332 -0.005997 0.000527 0.000495 -0.047644 8 H -0.000089 0.001006 -0.001090 0.000156 -0.000174 0.002902 9 C -0.001104 -0.007632 0.002449 0.000069 0.000263 -0.019858 10 H -0.004434 0.002525 0.000428 -0.000022 0.000069 0.008064 11 C 0.001496 0.022248 0.000433 -0.000094 -0.000027 0.004540 12 H 0.006413 -0.001052 -0.000032 -0.000005 0.000008 0.000539 13 H 0.019484 -0.009272 -0.000069 0.000001 -0.000011 -0.001261 14 H -0.009272 0.045121 0.000116 -0.000011 0.000007 0.001035 15 O -0.000069 0.000116 0.009471 0.000174 0.000093 0.001949 16 O 0.000001 -0.000011 0.000174 -0.000448 0.000190 -0.000013 17 H -0.000011 0.000007 0.000093 0.000190 0.000056 -0.000628 18 O -0.001261 0.001035 0.001949 -0.000013 -0.000628 0.099061 19 O 0.000503 -0.000703 -0.000456 0.000090 0.000079 0.000227 20 H 0.000039 0.000016 -0.000172 0.000032 0.000049 0.000579 19 20 1 H 0.000010 -0.000007 2 C 0.000082 -0.000008 3 H 0.000026 -0.000016 4 H -0.000009 0.000003 5 C -0.001578 0.000335 6 H 0.000061 0.000021 7 C 0.007057 0.000018 8 H -0.003889 -0.000007 9 C 0.005273 -0.000313 10 H -0.001837 -0.000255 11 C 0.001221 -0.000240 12 H -0.000075 -0.000058 13 H 0.000503 0.000039 14 H -0.000703 0.000016 15 O -0.000456 -0.000172 16 O 0.000090 0.000032 17 H 0.000079 0.000049 18 O 0.000227 0.000579 19 O -0.003708 0.000991 20 H 0.000991 -0.001170 Mulliken charges and spin densities: 1 2 1 H 0.327651 0.001533 2 C -1.061878 0.012868 3 H 0.243951 -0.000349 4 H 0.216220 0.001812 5 C 0.554091 0.026144 6 H 0.362344 -0.002709 7 C 0.718021 -0.050084 8 H 0.348546 -0.018896 9 C -0.678229 1.080947 10 H 0.341042 -0.127312 11 C -0.854420 -0.047795 12 H 0.256747 -0.000624 13 H 0.261604 0.016202 14 H 0.278339 0.050358 15 O -0.522269 0.005522 16 O -0.419282 0.000604 17 H 0.258077 0.000268 18 O -0.455730 0.048307 19 O -0.349935 0.003366 20 H 0.175110 -0.000163 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.274056 0.015865 5 C 0.916435 0.023435 7 C 1.066567 -0.068980 9 C -0.337188 0.953635 11 C -0.057730 0.018141 15 O -0.522269 0.005522 16 O -0.161205 0.000872 18 O -0.455730 0.048307 19 O -0.174826 0.003204 Electronic spatial extent (au): = 1410.9918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7031 Y= 0.9580 Z= -1.0589 Tot= 3.0571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9713 YY= -50.5727 ZZ= -52.4923 XY= -0.4447 XZ= 1.6159 YZ= 4.5334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6258 YY= 4.7727 ZZ= 2.8531 XY= -0.4447 XZ= 1.6159 YZ= 4.5334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7367 YYY= -26.7073 ZZZ= -3.5367 XYY= 10.2242 XXY= 3.5349 XXZ= 1.3897 XZZ= -0.6517 YZZ= -8.8456 YYZ= -10.8141 XYZ= -3.0923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1088.9691 YYYY= -589.0838 ZZZZ= -120.2191 XXXY= 13.4281 XXXZ= -2.3440 YYYX= -0.2174 YYYZ= 29.9241 ZZZX= 3.7802 ZZZY= 8.6804 XXYY= -268.0883 XXZZ= -195.1070 YYZZ= -110.6354 XXYZ= 8.8488 YYXZ= 10.4926 ZZXY= 4.9153 N-N= 5.033954589226D+02 E-N=-2.174002921699D+03 KE= 4.949965446277D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00119 5.32475 1.90000 1.77614 2 C(13) 0.00608 6.83884 2.44027 2.28119 3 H(1) 0.00014 0.62741 0.22387 0.20928 4 H(1) 0.00030 1.32181 0.47166 0.44091 5 C(13) 0.02328 26.17033 9.33822 8.72948 6 H(1) -0.00015 -0.66847 -0.23853 -0.22298 7 C(13) -0.01757 -19.75591 -7.04940 -6.58986 8 H(1) 0.00030 1.34133 0.47862 0.44742 9 C(13) 0.03353 37.69724 13.45131 12.57445 10 H(1) -0.01299 -58.06812 -20.72015 -19.36944 11 C(13) -0.02613 -29.37518 -10.48180 -9.79851 12 H(1) 0.00800 35.76512 12.76188 11.92996 13 H(1) 0.00682 30.48442 10.87760 10.16851 14 H(1) 0.03173 141.81775 50.60410 47.30531 15 O(17) 0.00107 -0.64818 -0.23129 -0.21621 16 O(17) 0.00100 -0.60502 -0.21588 -0.20181 17 H(1) 0.00011 0.47109 0.16810 0.15714 18 O(17) 0.06238 -37.81203 -13.49227 -12.61273 19 O(17) 0.00243 -1.47051 -0.52471 -0.49051 20 H(1) -0.00007 -0.29362 -0.10477 -0.09794 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004739 0.004787 -0.009527 2 Atom 0.013532 -0.006941 -0.006591 3 Atom 0.001304 -0.002217 0.000913 4 Atom 0.003274 -0.000622 -0.002653 5 Atom 0.025934 -0.010972 -0.014962 6 Atom 0.009350 -0.005741 -0.003609 7 Atom 0.008759 -0.008987 0.000228 8 Atom -0.003921 -0.004689 0.008610 9 Atom -0.413254 0.934340 -0.521086 10 Atom -0.065763 -0.006197 0.071960 11 Atom 0.007137 0.006919 -0.014057 12 Atom -0.000726 -0.007418 0.008144 13 Atom 0.012925 -0.004859 -0.008067 14 Atom 0.010922 -0.003118 -0.007804 15 Atom 0.033941 -0.014033 -0.019908 16 Atom 0.001504 0.000815 -0.002319 17 Atom 0.003865 -0.000751 -0.003114 18 Atom 0.015932 0.124186 -0.140119 19 Atom -0.018834 0.021720 -0.002886 20 Atom -0.002463 0.003039 -0.000576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010392 -0.005003 -0.002102 2 Atom 0.001463 -0.012061 0.000682 3 Atom 0.002842 -0.004205 -0.002612 4 Atom 0.003337 -0.000602 -0.000004 5 Atom 0.011444 0.008076 0.004373 6 Atom -0.000255 0.005265 0.000055 7 Atom -0.008539 -0.008940 -0.000357 8 Atom -0.003400 -0.012555 0.007021 9 Atom 0.464453 -0.066053 -0.208609 10 Atom 0.021218 0.007493 0.002777 11 Atom 0.008926 0.009153 -0.003540 12 Atom -0.003737 0.011757 -0.003462 13 Atom -0.009684 -0.000034 -0.000985 14 Atom 0.007330 0.007791 0.001469 15 Atom 0.012696 -0.002554 -0.002495 16 Atom -0.001039 -0.000626 0.000784 17 Atom -0.002540 -0.000380 0.000121 18 Atom -0.183301 -0.020541 0.029955 19 Atom -0.003085 -0.006399 0.007106 20 Atom -0.000687 -0.000102 0.004468 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0112 -5.996 -2.139 -2.000 0.3642 -0.1150 0.9242 1 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 -0.6076 0.7227 0.3294 Bcc 0.0161 8.615 3.074 2.874 0.7058 0.6815 -0.1934 Baa -0.0125 -1.679 -0.599 -0.560 0.4202 -0.2181 0.8809 2 C(13) Bbb -0.0067 -0.900 -0.321 -0.300 0.0571 0.9751 0.2142 Bcc 0.0192 2.579 0.920 0.860 0.9057 0.0397 -0.4222 Baa -0.0038 -2.054 -0.733 -0.685 -0.3412 0.9180 0.2024 3 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 0.6608 0.0811 0.7462 Bcc 0.0069 3.705 1.322 1.236 0.6685 0.3883 -0.6343 Baa -0.0029 -1.557 -0.555 -0.519 0.3500 -0.5075 0.7874 4 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 -0.3558 0.7056 0.6129 Bcc 0.0052 2.788 0.995 0.930 0.8666 0.4946 -0.0664 Baa -0.0178 -2.387 -0.852 -0.796 -0.0258 -0.5087 0.8606 5 C(13) Bbb -0.0132 -1.766 -0.630 -0.589 -0.3361 0.8152 0.4718 Bcc 0.0309 4.153 1.482 1.385 0.9415 0.2771 0.1920 Baa -0.0058 -3.096 -1.105 -1.033 0.1422 0.9202 -0.3647 6 H(1) Bbb -0.0054 -2.892 -1.032 -0.965 -0.3030 0.3913 0.8690 Bcc 0.0112 5.988 2.137 1.997 0.9423 -0.0131 0.3345 Baa -0.0136 -1.828 -0.652 -0.610 0.4441 0.8413 0.3083 7 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 0.3012 -0.4642 0.8330 Bcc 0.0164 2.205 0.787 0.735 0.8439 -0.2770 -0.4595 Baa -0.0118 -6.305 -2.250 -2.103 0.8159 -0.1585 0.5560 8 H(1) Bbb -0.0071 -3.794 -1.354 -1.266 0.3024 0.9367 -0.1768 Bcc 0.0189 10.099 3.604 3.369 -0.4928 0.3124 0.8122 Baa -0.5580 -74.874 -26.717 -24.975 0.9509 -0.2765 0.1388 9 C(13) Bbb -0.5503 -73.848 -26.351 -24.633 -0.0946 0.1675 0.9813 Bcc 1.1083 148.722 53.068 49.608 0.2946 0.9463 -0.1331 Baa -0.0728 -38.855 -13.864 -12.960 0.9525 -0.3015 -0.0435 10 H(1) Bbb 0.0003 0.135 0.048 0.045 0.2983 0.9521 -0.0680 Bcc 0.0726 38.720 13.816 12.916 0.0619 0.0518 0.9967 Baa -0.0192 -2.571 -0.917 -0.858 -0.3939 0.2547 0.8832 11 C(13) Bbb 0.0026 0.347 0.124 0.116 -0.5275 0.7242 -0.4441 Bcc 0.0166 2.224 0.793 0.742 0.7527 0.6408 0.1509 Baa -0.0097 -5.199 -1.855 -1.734 0.7042 0.6219 -0.3425 12 H(1) Bbb -0.0075 -4.020 -1.434 -1.341 -0.4307 0.7577 0.4903 Bcc 0.0173 9.219 3.289 3.075 0.5644 -0.1978 0.8015 Baa -0.0096 -5.147 -1.836 -1.717 0.3415 0.7942 0.5026 13 H(1) Bbb -0.0075 -4.023 -1.435 -1.342 -0.2139 -0.4551 0.8644 Bcc 0.0172 9.169 3.272 3.059 0.9152 -0.4027 0.0145 Baa -0.0108 -5.787 -2.065 -1.930 -0.3886 0.1975 0.9000 14 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 -0.2574 0.9146 -0.3119 Bcc 0.0165 8.819 3.147 2.942 0.8847 0.3529 0.3046 Baa -0.0209 1.515 0.541 0.505 -0.0580 0.4317 0.9001 15 O(17) Bbb -0.0163 1.181 0.421 0.394 -0.2414 0.8688 -0.4323 Bcc 0.0373 -2.696 -0.962 -0.899 0.9687 0.2424 -0.0539 Baa -0.0025 0.184 0.066 0.061 0.1004 -0.1967 0.9753 16 O(17) Bbb 0.0001 -0.007 -0.002 -0.002 0.6165 0.7817 0.0942 Bcc 0.0025 -0.177 -0.063 -0.059 0.7810 -0.5918 -0.1997 Baa -0.0031 -1.673 -0.597 -0.558 0.0584 0.0115 0.9982 17 H(1) Bbb -0.0019 -1.000 -0.357 -0.333 0.4027 0.9147 -0.0341 Bcc 0.0050 2.672 0.954 0.891 0.9135 -0.4039 -0.0488 Baa -0.1435 10.381 3.704 3.463 0.0008 -0.1107 0.9939 18 O(17) Bbb -0.1210 8.753 3.123 2.920 0.8030 0.5924 0.0653 Bcc 0.2644 -19.135 -6.828 -6.383 -0.5960 0.7980 0.0893 Baa -0.0211 1.526 0.545 0.509 0.9450 0.0139 0.3267 19 O(17) Bbb -0.0030 0.220 0.079 0.073 -0.3081 -0.2976 0.9036 Bcc 0.0241 -1.747 -0.623 -0.583 -0.1098 0.9546 0.2770 Baa -0.0037 -1.956 -0.698 -0.652 -0.2497 -0.5545 0.7938 20 H(1) Bbb -0.0024 -1.298 -0.463 -0.433 0.9656 -0.0807 0.2474 Bcc 0.0061 3.253 1.161 1.085 -0.0731 0.8282 0.5556 --------------------------------------------------------------------------------- 1\1\GINC-NODE214\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-0.1413390 811,-2.7204163538,0.1480471698\C,-0.9621146645,-2.159050145,-0.2960691 899\H,-0.8531206679,-2.1868519864,-1.3807322041\H,-1.9030333224,-2.635 3618832,-0.0302762556\C,-0.9513523979,-0.7260393687,0.2023863962\H,-1. 1271903381,-0.6902949683,1.280211874\C,0.3884418796,-0.0449013007,-0.1 229571449\H,0.541027569,-0.0893241655,-1.2068234992\C,1.5330925561,-0. 6451902011,0.6008567965\H,1.4416524212,-0.7243529989,1.6777059939\C,2. 8447859128,-0.8916393279,-0.0405406979\H,2.7298110549,-1.2023521525,-1 .0810995199\H,3.4176079471,-1.6537713335,0.4875263906\H,3.4520009153,0 .0229256537,-0.0505953895\O,-2.0285391611,-0.0704556725,-0.4476502787\ O,-2.4989583061,0.9964814945,0.365481491\H,-1.7899673806,1.6475556413, 0.2691456191\O,0.2023032704,1.3430758657,0.2325033403\O,1.3182132945,2 .0830345351,-0.2440144243\H,0.9693054988,2.4626846679,-1.0578934675\\V ersion=EM64L-G09RevD.01\State=2-A\HF=-497.8358789\S2=0.754933\S2-1=0.\ S2A=0.750019\RMSD=7.228e-09\RMSF=3.133e-06\Dipole=1.0587528,-0.3925864 ,-0.4141955\Quadrupole=-5.6600502,3.6490116,2.0110386,-0.1023315,-1.32 77709,-3.3255387\PG=C01 [X(C5H11O4)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 3 days 17 hours 46 minutes 57.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 09:44:08 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-p174.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-0.1413390811,-2.7204163538,0.1480471698 C,0,-0.9621146645,-2.159050145,-0.2960691899 H,0,-0.8531206679,-2.1868519864,-1.3807322041 H,0,-1.9030333224,-2.6353618832,-0.0302762556 C,0,-0.9513523979,-0.7260393687,0.2023863962 H,0,-1.1271903381,-0.6902949683,1.280211874 C,0,0.3884418796,-0.0449013007,-0.1229571449 H,0,0.541027569,-0.0893241655,-1.2068234992 C,0,1.5330925561,-0.6451902011,0.6008567965 H,0,1.4416524212,-0.7243529989,1.6777059939 C,0,2.8447859128,-0.8916393279,-0.0405406979 H,0,2.7298110549,-1.2023521525,-1.0810995199 H,0,3.4176079471,-1.6537713335,0.4875263906 H,0,3.4520009153,0.0229256537,-0.0505953895 O,0,-2.0285391611,-0.0704556725,-0.4476502787 O,0,-2.4989583061,0.9964814945,0.365481491 H,0,-1.7899673806,1.6475556413,0.2691456191 O,0,0.2023032704,1.3430758657,0.2325033403 O,0,1.3182132945,2.0830345351,-0.2440144243 H,0,0.9693054988,2.4626846679,-1.0578934675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0891 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0905 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) 1.0927 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5378 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.4187 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4814 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4448 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0836 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4808 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.092 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0978 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4216 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9674 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4212 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9635 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4909 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 109.0633 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3357 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.5656 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.4959 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.8454 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.721 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 110.794 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 106.292 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.5365 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.3409 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 111.0941 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.2231 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.9758 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 105.142 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0621 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 107.4771 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 111.6306 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 116.7409 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 122.7019 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.5404 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 111.5201 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.8444 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 110.8098 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 108.5454 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 106.6507 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 107.2345 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 109.6335 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 101.867 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 108.4528 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.7738 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.8097 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 57.9325 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) 178.7343 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 176.2146 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -62.0432 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 58.7586 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.4605 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 178.2027 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -60.9956 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 57.7851 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -65.6192 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 172.4081 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -179.7803 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 56.8155 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -65.1573 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -60.127 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 176.4688 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 54.496 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 152.2643 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 33.2363 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -87.1273 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -53.2665 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 138.3382 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -175.0869 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 16.5179 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 64.9847 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -103.4105 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -170.4431 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) -55.302 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 66.7149 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) -36.4338 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -158.1968 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) 82.2104 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 155.4828 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 33.7198 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) -85.8731 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) 73.0361 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 99.4699 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 -0.141339 -2.720416 0.148047 2 6 0 -0.962115 -2.159050 -0.296069 3 1 0 -0.853121 -2.186852 -1.380732 4 1 0 -1.903033 -2.635362 -0.030276 5 6 0 -0.951352 -0.726039 0.202386 6 1 0 -1.127190 -0.690295 1.280212 7 6 0 0.388442 -0.044901 -0.122957 8 1 0 0.541028 -0.089324 -1.206823 9 6 0 1.533093 -0.645190 0.600857 10 1 0 1.441652 -0.724353 1.677706 11 6 0 2.844786 -0.891639 -0.040541 12 1 0 2.729811 -1.202352 -1.081100 13 1 0 3.417608 -1.653771 0.487526 14 1 0 3.452001 0.022926 -0.050595 15 8 0 -2.028539 -0.070456 -0.447650 16 8 0 -2.498958 0.996481 0.365481 17 1 0 -1.789967 1.647556 0.269146 18 8 0 0.202303 1.343076 0.232503 19 8 0 1.318213 2.083035 -0.244014 20 1 0 0.969305 2.462685 -1.057893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089056 0.000000 3 H 1.768754 1.090480 0.000000 4 H 1.772738 1.087588 1.768392 0.000000 5 C 2.153280 1.517265 2.156360 2.146006 0.000000 6 H 2.524895 2.160822 3.065195 2.470343 1.092659 7 C 2.740893 2.514676 2.776946 3.459759 1.537806 8 H 3.037095 2.715267 2.524582 3.720216 2.149064 9 C 2.704685 3.053245 3.463731 4.020706 2.517495 10 H 2.971529 3.425236 4.093767 4.213797 2.811235 11 C 3.506698 4.020462 4.141039 5.057911 3.807506 12 H 3.472582 3.893823 3.727790 4.961955 3.927490 13 H 3.730829 4.477868 4.691875 5.435151 4.475467 14 H 4.525205 4.930080 5.018611 5.978570 4.473753 15 O 3.307366 2.349993 2.594491 2.601672 1.418686 16 O 4.406924 3.571683 3.986434 3.701626 2.321371 17 H 4.670313 3.936376 4.278137 4.294860 2.518270 18 O 4.078871 3.728290 4.022044 4.508820 2.369191 19 O 5.035588 4.816419 4.923286 5.717113 3.638832 20 H 5.436208 5.066675 5.004363 5.941078 3.930037 6 7 8 9 10 6 H 0.000000 7 C 2.163922 0.000000 8 H 3.054417 1.095455 0.000000 9 C 2.746027 1.481377 2.135624 0.000000 10 H 2.599637 2.193922 3.087863 1.083620 0.000000 11 C 4.190647 2.599497 2.703928 1.480766 2.224666 12 H 4.551313 2.782039 2.458742 2.138116 3.082019 13 H 4.712943 3.483820 3.686873 2.140439 2.486915 14 H 4.821693 3.065164 3.134203 2.133771 2.754442 15 O 2.045028 2.438827 2.679435 3.756981 4.121523 16 O 2.358748 3.108075 3.590631 4.359808 4.495733 17 H 2.631933 2.786328 3.260180 4.050857 4.248925 18 O 2.645722 1.444812 2.058681 2.420720 2.810491 19 O 3.999328 2.325347 2.500032 2.864121 3.404361 20 H 4.450091 2.738521 2.591978 3.567660 4.226562 11 12 13 14 15 11 C 0.000000 12 H 1.092028 0.000000 13 H 1.089874 1.771280 0.000000 14 H 1.097834 1.756361 1.761270 0.000000 15 O 4.958768 4.931972 5.748214 5.495698 0.000000 16 O 5.682029 5.853844 6.484172 6.044406 1.421560 17 H 5.293803 5.511219 6.169708 5.497262 1.876773 18 O 3.471487 3.820085 4.402762 3.519016 2.727148 19 O 3.349703 3.672477 4.348141 2.972290 3.984939 20 H 3.975415 4.066007 5.032665 3.623651 3.971935 16 17 18 19 20 16 O 0.000000 17 H 0.967391 0.000000 18 O 2.726651 2.015736 0.000000 19 O 4.015331 3.180214 1.421219 0.000000 20 H 4.025494 3.168447 1.872683 0.963468 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 0.082515 2.723798 0.181179 2 6 0 0.917592 2.185219 -0.264493 3 1 0 0.815758 2.225780 -1.349449 4 1 0 1.846789 2.676633 0.014705 5 6 0 0.932236 0.745543 0.214270 6 1 0 1.101107 0.698479 1.292775 7 6 0 -0.391186 0.042168 -0.130206 8 1 0 -0.536942 0.098458 -1.214461 9 6 0 -1.552834 0.609293 0.593272 10 1 0 -1.470656 0.675419 1.671746 11 6 0 -2.864653 0.838152 -0.054356 12 1 0 -2.748595 1.165434 -1.089702 13 1 0 -3.456483 1.581264 0.479823 14 1 0 -3.453186 -0.088205 -0.081366 15 8 0 2.027029 0.120767 -0.436692 16 8 0 2.513119 -0.947613 0.365253 17 1 0 1.818123 -1.611414 0.254817 18 8 0 -0.179580 -1.346558 0.207645 19 8 0 -1.276908 -2.102152 -0.287139 20 1 0 -0.914637 -2.463453 -1.103528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0412499 1.2323800 0.8278796 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 503.4067452102 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 = 503.3954589226 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-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-p174.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 = 0.7549 S= 0.5025 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) = -497.835878850 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, 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 0.95015471D+02 **** Warning!!: The largest beta MO coefficient is 0.96941897D+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= 6.34D+01 1.48D+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= 7.61D+00 3.04D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.90D-01 9.09D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-02 1.47D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.69D-04 9.35D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.76D-06 1.20D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.23D-08 1.65D-05. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-10 1.03D-06. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-12 1.34D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.56D-14 1.18D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 84.84 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 -- -19.33045 -19.32465 -19.30944 -19.29766 -10.35378 Alpha occ. eigenvalues -- -10.35172 -10.30808 -10.28975 -10.28752 -1.25376 Alpha occ. eigenvalues -- -1.23044 -1.03684 -1.01014 -0.90198 -0.85545 Alpha occ. eigenvalues -- -0.79151 -0.72204 -0.68802 -0.63892 -0.63404 Alpha occ. eigenvalues -- -0.59761 -0.57768 -0.54837 -0.54057 -0.52623 Alpha occ. eigenvalues -- -0.51021 -0.50273 -0.49113 -0.47934 -0.46302 Alpha occ. eigenvalues -- -0.45328 -0.44127 -0.40621 -0.38512 -0.37759 Alpha occ. eigenvalues -- -0.35435 -0.29169 Alpha virt. eigenvalues -- 0.02655 0.03178 0.03834 0.03969 0.05309 Alpha virt. eigenvalues -- 0.05421 0.05705 0.05904 0.06629 0.07659 Alpha virt. eigenvalues -- 0.08120 0.09408 0.10198 0.10880 0.10954 Alpha virt. eigenvalues -- 0.11277 0.11571 0.12003 0.12178 0.12644 Alpha virt. eigenvalues -- 0.13064 0.13540 0.14169 0.14273 0.14696 Alpha virt. eigenvalues -- 0.15846 0.16238 0.16287 0.16868 0.17774 Alpha virt. eigenvalues -- 0.18105 0.18636 0.19706 0.19874 0.20517 Alpha virt. eigenvalues -- 0.20715 0.21170 0.21922 0.22583 0.22869 Alpha virt. eigenvalues -- 0.23475 0.23507 0.24740 0.24957 0.25415 Alpha virt. eigenvalues -- 0.25856 0.26436 0.27220 0.27803 0.27958 Alpha virt. eigenvalues -- 0.28167 0.28665 0.29326 0.29972 0.30710 Alpha virt. eigenvalues -- 0.30873 0.32208 0.32266 0.32655 0.32999 Alpha virt. eigenvalues -- 0.33680 0.33765 0.33961 0.34855 0.35375 Alpha virt. eigenvalues -- 0.36240 0.36431 0.37114 0.37361 0.38261 Alpha virt. eigenvalues -- 0.38558 0.38816 0.39519 0.39755 0.40287 Alpha virt. eigenvalues -- 0.40659 0.41326 0.41488 0.41564 0.42366 Alpha virt. eigenvalues -- 0.43058 0.43402 0.43864 0.44407 0.44731 Alpha virt. eigenvalues -- 0.45321 0.45506 0.46040 0.46891 0.46934 Alpha virt. eigenvalues -- 0.47673 0.48463 0.48574 0.48828 0.48961 Alpha virt. eigenvalues -- 0.49551 0.50925 0.51779 0.52022 0.52628 Alpha virt. eigenvalues -- 0.52788 0.53540 0.54136 0.54598 0.54706 Alpha virt. eigenvalues -- 0.55792 0.56447 0.56637 0.57240 0.57702 Alpha virt. eigenvalues -- 0.57865 0.58349 0.59253 0.59685 0.60411 Alpha virt. eigenvalues -- 0.62371 0.62958 0.63489 0.63762 0.64836 Alpha virt. eigenvalues -- 0.65051 0.66610 0.67242 0.67655 0.68798 Alpha virt. eigenvalues -- 0.69551 0.70594 0.71466 0.72730 0.73323 Alpha virt. eigenvalues -- 0.74029 0.74727 0.75501 0.75941 0.76248 Alpha virt. eigenvalues -- 0.77487 0.77865 0.78740 0.79075 0.79562 Alpha virt. eigenvalues -- 0.80167 0.80394 0.80924 0.81834 0.82368 Alpha virt. eigenvalues -- 0.83138 0.84050 0.84398 0.84744 0.85944 Alpha virt. eigenvalues -- 0.86430 0.87040 0.87222 0.88057 0.89161 Alpha virt. eigenvalues -- 0.89422 0.90355 0.90966 0.91341 0.92291 Alpha virt. eigenvalues -- 0.92933 0.93153 0.93943 0.94267 0.94765 Alpha virt. eigenvalues -- 0.95644 0.96573 0.96810 0.97252 0.97819 Alpha virt. eigenvalues -- 0.98838 0.99641 1.00263 1.00842 1.00853 Alpha virt. eigenvalues -- 1.02012 1.02769 1.02852 1.03305 1.03894 Alpha virt. eigenvalues -- 1.04915 1.05495 1.05769 1.06752 1.07512 Alpha virt. eigenvalues -- 1.07965 1.08384 1.09875 1.10540 1.11328 Alpha virt. eigenvalues -- 1.11582 1.12497 1.12892 1.13366 1.14823 Alpha virt. eigenvalues -- 1.15023 1.15336 1.16067 1.16804 1.17505 Alpha virt. eigenvalues -- 1.18189 1.18654 1.20167 1.20622 1.20880 Alpha virt. eigenvalues -- 1.21761 1.22401 1.22919 1.24295 1.25586 Alpha virt. eigenvalues -- 1.26376 1.26693 1.27184 1.27953 1.28915 Alpha virt. eigenvalues -- 1.29308 1.30277 1.31089 1.31900 1.32172 Alpha virt. eigenvalues -- 1.32982 1.34465 1.35301 1.36234 1.36588 Alpha virt. eigenvalues -- 1.37943 1.38241 1.39018 1.39754 1.40696 Alpha virt. eigenvalues -- 1.41462 1.42153 1.42806 1.43762 1.44679 Alpha virt. eigenvalues -- 1.45359 1.46900 1.47640 1.49008 1.49671 Alpha virt. eigenvalues -- 1.50394 1.50591 1.51626 1.51977 1.52063 Alpha virt. eigenvalues -- 1.52939 1.53764 1.55564 1.56180 1.56781 Alpha virt. eigenvalues -- 1.56866 1.58227 1.58719 1.59336 1.60461 Alpha virt. eigenvalues -- 1.61191 1.61372 1.61883 1.62830 1.63525 Alpha virt. eigenvalues -- 1.63904 1.64850 1.65354 1.66438 1.66796 Alpha virt. eigenvalues -- 1.67467 1.68964 1.69824 1.70524 1.71271 Alpha virt. eigenvalues -- 1.71897 1.72538 1.73187 1.73678 1.75305 Alpha virt. eigenvalues -- 1.76128 1.76793 1.77786 1.78453 1.79134 Alpha virt. eigenvalues -- 1.79206 1.81224 1.82264 1.82712 1.84216 Alpha virt. eigenvalues -- 1.84750 1.85258 1.87275 1.88464 1.88802 Alpha virt. eigenvalues -- 1.90071 1.90307 1.91046 1.92623 1.93347 Alpha virt. eigenvalues -- 1.94061 1.95119 1.97094 1.98215 1.99176 Alpha virt. eigenvalues -- 2.00650 2.01547 2.02854 2.03175 2.05026 Alpha virt. eigenvalues -- 2.05901 2.06343 2.07500 2.08699 2.09483 Alpha virt. eigenvalues -- 2.10349 2.11826 2.12431 2.12658 2.14455 Alpha virt. eigenvalues -- 2.15216 2.15678 2.16673 2.18294 2.19573 Alpha virt. eigenvalues -- 2.20340 2.22402 2.23411 2.23995 2.25224 Alpha virt. eigenvalues -- 2.26120 2.27452 2.28629 2.29917 2.30888 Alpha virt. eigenvalues -- 2.31276 2.33269 2.34242 2.35466 2.35850 Alpha virt. eigenvalues -- 2.37129 2.40958 2.41545 2.43037 2.43983 Alpha virt. eigenvalues -- 2.47754 2.49275 2.50877 2.51360 2.51539 Alpha virt. eigenvalues -- 2.52410 2.53094 2.55173 2.56917 2.58331 Alpha virt. eigenvalues -- 2.60637 2.60687 2.64212 2.65649 2.66732 Alpha virt. eigenvalues -- 2.68328 2.69001 2.71581 2.72524 2.73297 Alpha virt. eigenvalues -- 2.75287 2.76432 2.79409 2.79637 2.82344 Alpha virt. eigenvalues -- 2.84376 2.84846 2.87274 2.89250 2.91582 Alpha virt. eigenvalues -- 2.93681 2.94176 2.96700 2.99005 3.00464 Alpha virt. eigenvalues -- 3.03090 3.04468 3.05172 3.07157 3.07493 Alpha virt. eigenvalues -- 3.11582 3.12679 3.15512 3.16598 3.18310 Alpha virt. eigenvalues -- 3.19718 3.21354 3.23225 3.24450 3.27448 Alpha virt. eigenvalues -- 3.28764 3.30144 3.30615 3.31862 3.33481 Alpha virt. eigenvalues -- 3.35074 3.36755 3.37750 3.38531 3.38770 Alpha virt. eigenvalues -- 3.41251 3.42255 3.43531 3.44332 3.45510 Alpha virt. eigenvalues -- 3.46262 3.47525 3.48566 3.50333 3.52527 Alpha virt. eigenvalues -- 3.53320 3.53576 3.56083 3.56153 3.58542 Alpha virt. eigenvalues -- 3.59611 3.61461 3.63391 3.65002 3.66160 Alpha virt. eigenvalues -- 3.67586 3.68755 3.71049 3.71412 3.72150 Alpha virt. eigenvalues -- 3.72873 3.74503 3.75005 3.76420 3.77395 Alpha virt. eigenvalues -- 3.78279 3.79381 3.83480 3.84649 3.84902 Alpha virt. eigenvalues -- 3.86389 3.87957 3.88233 3.91024 3.92147 Alpha virt. eigenvalues -- 3.93148 3.95428 3.97094 3.98766 3.99640 Alpha virt. eigenvalues -- 4.00087 4.00994 4.01672 4.04051 4.04788 Alpha virt. eigenvalues -- 4.06080 4.07553 4.08592 4.09883 4.11367 Alpha virt. eigenvalues -- 4.11924 4.14366 4.14999 4.16277 4.17209 Alpha virt. eigenvalues -- 4.19111 4.19684 4.21956 4.22784 4.24124 Alpha virt. eigenvalues -- 4.25342 4.26922 4.28809 4.29701 4.31072 Alpha virt. eigenvalues -- 4.34338 4.34999 4.36016 4.37535 4.38868 Alpha virt. eigenvalues -- 4.40451 4.42213 4.42653 4.45174 4.45504 Alpha virt. eigenvalues -- 4.47069 4.48476 4.50907 4.53046 4.53539 Alpha virt. eigenvalues -- 4.54353 4.54741 4.58068 4.59659 4.60220 Alpha virt. eigenvalues -- 4.61238 4.61941 4.63555 4.65545 4.68021 Alpha virt. eigenvalues -- 4.71735 4.72316 4.73254 4.74690 4.77296 Alpha virt. eigenvalues -- 4.79044 4.80914 4.81329 4.84030 4.85412 Alpha virt. eigenvalues -- 4.86344 4.87916 4.90873 4.92061 4.93661 Alpha virt. eigenvalues -- 4.95350 4.95940 4.97581 4.99736 5.00547 Alpha virt. eigenvalues -- 5.01326 5.03102 5.03554 5.06192 5.09626 Alpha virt. eigenvalues -- 5.10845 5.12015 5.13114 5.13785 5.15372 Alpha virt. eigenvalues -- 5.16679 5.17586 5.19102 5.20200 5.21289 Alpha virt. eigenvalues -- 5.22901 5.24805 5.25702 5.26673 5.27954 Alpha virt. eigenvalues -- 5.29730 5.31738 5.33743 5.37391 5.38012 Alpha virt. eigenvalues -- 5.40954 5.45309 5.49809 5.52639 5.54194 Alpha virt. eigenvalues -- 5.55040 5.57885 5.60617 5.65507 5.67353 Alpha virt. eigenvalues -- 5.71253 5.73076 5.78387 5.82524 5.85415 Alpha virt. eigenvalues -- 5.89587 5.92623 5.93154 5.95684 5.98287 Alpha virt. eigenvalues -- 6.03602 6.04895 6.07324 6.09769 6.14217 Alpha virt. eigenvalues -- 6.14865 6.27227 6.29652 6.33684 6.36757 Alpha virt. eigenvalues -- 6.36906 6.38796 6.45944 6.47082 6.49855 Alpha virt. eigenvalues -- 6.52153 6.53185 6.55420 6.56375 6.58885 Alpha virt. eigenvalues -- 6.62290 6.63117 6.68031 6.69300 6.71292 Alpha virt. eigenvalues -- 6.74792 6.77984 6.80934 6.81516 6.89172 Alpha virt. eigenvalues -- 6.91224 6.92393 6.94481 6.96762 6.99679 Alpha virt. eigenvalues -- 7.01074 7.01147 7.02819 7.04935 7.08466 Alpha virt. eigenvalues -- 7.11926 7.13334 7.14851 7.21101 7.24861 Alpha virt. eigenvalues -- 7.27494 7.31110 7.34035 7.42627 7.46431 Alpha virt. eigenvalues -- 7.47619 7.63407 7.68706 7.73824 7.78416 Alpha virt. eigenvalues -- 7.80573 7.85517 8.21617 8.23708 8.36129 Alpha virt. eigenvalues -- 8.38760 14.80439 15.12620 15.64038 15.71899 Alpha virt. eigenvalues -- 16.36133 17.27368 17.67852 18.42049 19.22536 Beta occ. eigenvalues -- -19.32867 -19.32469 -19.30927 -19.29766 -10.35455 Beta occ. eigenvalues -- -10.35128 -10.29706 -10.29041 -10.28735 -1.25161 Beta occ. eigenvalues -- -1.23007 -1.03432 -1.00930 -0.88651 -0.84980 Beta occ. eigenvalues -- -0.78900 -0.71362 -0.67903 -0.63741 -0.62878 Beta occ. eigenvalues -- -0.59033 -0.57582 -0.54363 -0.53891 -0.52507 Beta occ. eigenvalues -- -0.49821 -0.49508 -0.48891 -0.47751 -0.46002 Beta occ. eigenvalues -- -0.45006 -0.44033 -0.40150 -0.38344 -0.37470 Beta occ. eigenvalues -- -0.35234 Beta virt. eigenvalues -- -0.00145 0.02780 0.03341 0.03971 0.04116 Beta virt. eigenvalues -- 0.05487 0.05599 0.05871 0.06020 0.06702 Beta virt. eigenvalues -- 0.07866 0.08249 0.09565 0.10402 0.10944 Beta virt. eigenvalues -- 0.11099 0.11366 0.11684 0.12116 0.12380 Beta virt. eigenvalues -- 0.12753 0.13121 0.13637 0.14258 0.14429 Beta virt. eigenvalues -- 0.14785 0.15951 0.16371 0.16407 0.17012 Beta virt. eigenvalues -- 0.17970 0.18229 0.18725 0.19772 0.20051 Beta virt. eigenvalues -- 0.20535 0.20833 0.21363 0.21960 0.22907 Beta virt. eigenvalues -- 0.22968 0.23557 0.23691 0.24900 0.25153 Beta virt. eigenvalues -- 0.25495 0.25985 0.26546 0.27364 0.27881 Beta virt. eigenvalues -- 0.28084 0.28475 0.28772 0.29491 0.30117 Beta virt. eigenvalues -- 0.30833 0.30986 0.32257 0.32324 0.32903 Beta virt. eigenvalues -- 0.33178 0.33950 0.34023 0.34203 0.35320 Beta virt. eigenvalues -- 0.35474 0.36361 0.36585 0.37234 0.37393 Beta virt. eigenvalues -- 0.38432 0.38833 0.39115 0.39632 0.39767 Beta virt. eigenvalues -- 0.40324 0.40736 0.41431 0.41600 0.41673 Beta virt. eigenvalues -- 0.42646 0.43143 0.43544 0.43974 0.44502 Beta virt. eigenvalues -- 0.44996 0.45382 0.45593 0.46068 0.46934 Beta virt. eigenvalues -- 0.47259 0.47876 0.48571 0.48615 0.48893 Beta virt. eigenvalues -- 0.49091 0.49763 0.50970 0.51852 0.52109 Beta virt. eigenvalues -- 0.52710 0.52814 0.53657 0.54330 0.54831 Beta virt. eigenvalues -- 0.54917 0.55882 0.56528 0.56661 0.57326 Beta virt. eigenvalues -- 0.57850 0.58004 0.58478 0.59415 0.59851 Beta virt. eigenvalues -- 0.60445 0.62449 0.63015 0.63510 0.63776 Beta virt. eigenvalues -- 0.64896 0.65081 0.66666 0.67309 0.67769 Beta virt. eigenvalues -- 0.69067 0.69646 0.70626 0.71664 0.72830 Beta virt. eigenvalues -- 0.73428 0.74121 0.74782 0.75510 0.75993 Beta virt. eigenvalues -- 0.76299 0.77545 0.77965 0.78859 0.79114 Beta virt. eigenvalues -- 0.79648 0.80222 0.80539 0.80934 0.81914 Beta virt. eigenvalues -- 0.82488 0.83201 0.84099 0.84471 0.84833 Beta virt. eigenvalues -- 0.86013 0.86462 0.87135 0.87332 0.88147 Beta virt. eigenvalues -- 0.89228 0.89469 0.90463 0.91038 0.91450 Beta virt. eigenvalues -- 0.92342 0.92921 0.93264 0.94054 0.94368 Beta virt. eigenvalues -- 0.94842 0.95689 0.96696 0.97006 0.97331 Beta virt. eigenvalues -- 0.97880 0.98969 0.99705 1.00356 1.00869 Beta virt. eigenvalues -- 1.00929 1.02138 1.02750 1.02973 1.03383 Beta virt. eigenvalues -- 1.03970 1.04946 1.05504 1.05782 1.06813 Beta virt. eigenvalues -- 1.07564 1.08000 1.08416 1.09885 1.10599 Beta virt. eigenvalues -- 1.11294 1.11710 1.12599 1.12902 1.13402 Beta virt. eigenvalues -- 1.14909 1.15055 1.15348 1.16237 1.16817 Beta virt. eigenvalues -- 1.17543 1.18224 1.18800 1.20284 1.20824 Beta virt. eigenvalues -- 1.20937 1.21857 1.22513 1.22954 1.24326 Beta virt. eigenvalues -- 1.25581 1.26366 1.26723 1.27288 1.27937 Beta virt. eigenvalues -- 1.28920 1.29373 1.30291 1.31126 1.31953 Beta virt. eigenvalues -- 1.32210 1.33097 1.34508 1.35324 1.36184 Beta virt. eigenvalues -- 1.36734 1.37928 1.38297 1.39066 1.39941 Beta virt. eigenvalues -- 1.40862 1.41463 1.42139 1.42930 1.43852 Beta virt. eigenvalues -- 1.44912 1.45506 1.47041 1.47791 1.49053 Beta virt. eigenvalues -- 1.49802 1.50433 1.50762 1.51686 1.52045 Beta virt. eigenvalues -- 1.52123 1.53108 1.53898 1.55688 1.56312 Beta virt. eigenvalues -- 1.56879 1.56909 1.58385 1.58818 1.59554 Beta virt. eigenvalues -- 1.60525 1.61396 1.61620 1.61980 1.62895 Beta virt. eigenvalues -- 1.63633 1.64032 1.65009 1.65490 1.66570 Beta virt. eigenvalues -- 1.66916 1.67541 1.69162 1.69899 1.70574 Beta virt. eigenvalues -- 1.71616 1.72071 1.72594 1.73228 1.74163 Beta virt. eigenvalues -- 1.75444 1.76290 1.76860 1.77854 1.78614 Beta virt. eigenvalues -- 1.79231 1.79309 1.81318 1.82547 1.82975 Beta virt. eigenvalues -- 1.84330 1.84863 1.85476 1.87345 1.88686 Beta virt. eigenvalues -- 1.88892 1.90283 1.90737 1.91248 1.92820 Beta virt. eigenvalues -- 1.93616 1.94367 1.95199 1.97214 1.98566 Beta virt. eigenvalues -- 1.99334 2.00843 2.01724 2.03008 2.03384 Beta virt. eigenvalues -- 2.05153 2.06043 2.06707 2.07637 2.08766 Beta virt. eigenvalues -- 2.09718 2.10414 2.11953 2.12541 2.12779 Beta virt. eigenvalues -- 2.14568 2.15428 2.15732 2.16863 2.18452 Beta virt. eigenvalues -- 2.19627 2.20537 2.22583 2.23474 2.24153 Beta virt. eigenvalues -- 2.25402 2.26433 2.27626 2.28889 2.29986 Beta virt. eigenvalues -- 2.30983 2.31419 2.33325 2.34339 2.35559 Beta virt. eigenvalues -- 2.36136 2.37366 2.40982 2.41746 2.43106 Beta virt. eigenvalues -- 2.44134 2.47941 2.49427 2.51028 2.51429 Beta virt. eigenvalues -- 2.51657 2.52652 2.53162 2.55308 2.57110 Beta virt. eigenvalues -- 2.58459 2.60728 2.60889 2.64309 2.65841 Beta virt. eigenvalues -- 2.66823 2.68497 2.69068 2.71734 2.72585 Beta virt. eigenvalues -- 2.73527 2.75387 2.76528 2.79555 2.79743 Beta virt. eigenvalues -- 2.82740 2.84623 2.85284 2.87499 2.89471 Beta virt. eigenvalues -- 2.91813 2.93827 2.94335 2.96885 2.99145 Beta virt. eigenvalues -- 3.01223 3.03199 3.04702 3.05472 3.07362 Beta virt. eigenvalues -- 3.07634 3.12031 3.13401 3.15792 3.16716 Beta virt. eigenvalues -- 3.19098 3.20254 3.21624 3.23602 3.24662 Beta virt. eigenvalues -- 3.28258 3.29170 3.30366 3.30987 3.32764 Beta virt. eigenvalues -- 3.34062 3.35458 3.37307 3.37956 3.38757 Beta virt. eigenvalues -- 3.39152 3.41817 3.43059 3.43966 3.44729 Beta virt. eigenvalues -- 3.45907 3.46960 3.48436 3.48910 3.50711 Beta virt. eigenvalues -- 3.52810 3.53697 3.54272 3.56237 3.56541 Beta virt. eigenvalues -- 3.59486 3.59874 3.62255 3.63893 3.65540 Beta virt. eigenvalues -- 3.66647 3.68403 3.69025 3.71432 3.72341 Beta virt. eigenvalues -- 3.72687 3.73201 3.74986 3.75232 3.76860 Beta virt. eigenvalues -- 3.77499 3.78953 3.80244 3.83798 3.85068 Beta virt. eigenvalues -- 3.85340 3.86907 3.88132 3.88944 3.91631 Beta virt. eigenvalues -- 3.92401 3.93940 3.96081 3.97729 3.98976 Beta virt. eigenvalues -- 4.00026 4.00364 4.01164 4.02028 4.04531 Beta virt. eigenvalues -- 4.04946 4.06589 4.07965 4.08874 4.10386 Beta virt. eigenvalues -- 4.11640 4.12235 4.14929 4.15376 4.16504 Beta virt. eigenvalues -- 4.17437 4.19575 4.20000 4.22148 4.23101 Beta virt. eigenvalues -- 4.24374 4.25572 4.27564 4.29167 4.30009 Beta virt. eigenvalues -- 4.31324 4.34728 4.35234 4.36381 4.37702 Beta virt. eigenvalues -- 4.39017 4.40761 4.42463 4.42991 4.45603 Beta virt. eigenvalues -- 4.45734 4.47493 4.48755 4.51120 4.53331 Beta virt. eigenvalues -- 4.53718 4.54747 4.55145 4.58492 4.59895 Beta virt. eigenvalues -- 4.60583 4.61517 4.62268 4.63847 4.65790 Beta virt. eigenvalues -- 4.68206 4.71822 4.72695 4.73405 4.74818 Beta virt. eigenvalues -- 4.77603 4.79289 4.81111 4.81694 4.84360 Beta virt. eigenvalues -- 4.85688 4.86532 4.88014 4.91107 4.92318 Beta virt. eigenvalues -- 4.93828 4.95835 4.96115 4.97775 4.99996 Beta virt. eigenvalues -- 5.00669 5.01491 5.03462 5.03777 5.06285 Beta virt. eigenvalues -- 5.09798 5.11165 5.12698 5.13338 5.14167 Beta virt. eigenvalues -- 5.15467 5.16967 5.17661 5.19216 5.20528 Beta virt. eigenvalues -- 5.21750 5.23004 5.24949 5.25977 5.26935 Beta virt. eigenvalues -- 5.28067 5.30015 5.31944 5.33934 5.37866 Beta virt. eigenvalues -- 5.38128 5.41042 5.45494 5.50034 5.52928 Beta virt. eigenvalues -- 5.54467 5.55425 5.57968 5.60706 5.65658 Beta virt. eigenvalues -- 5.67442 5.71338 5.73230 5.78905 5.82679 Beta virt. eigenvalues -- 5.85529 5.89809 5.92908 5.93291 5.95828 Beta virt. eigenvalues -- 5.98486 6.03763 6.05068 6.07607 6.10098 Beta virt. eigenvalues -- 6.14301 6.14945 6.27359 6.29674 6.34039 Beta virt. eigenvalues -- 6.36799 6.37053 6.38833 6.45991 6.47130 Beta virt. eigenvalues -- 6.49902 6.52218 6.53336 6.55492 6.56545 Beta virt. eigenvalues -- 6.58946 6.62348 6.63177 6.68186 6.69421 Beta virt. eigenvalues -- 6.71484 6.74848 6.78110 6.81017 6.81567 Beta virt. eigenvalues -- 6.89264 6.91271 6.92439 6.94506 6.96858 Beta virt. eigenvalues -- 6.99770 7.01159 7.01208 7.02858 7.05007 Beta virt. eigenvalues -- 7.08515 7.11957 7.13513 7.14904 7.21154 Beta virt. eigenvalues -- 7.25111 7.27623 7.31272 7.34206 7.42794 Beta virt. eigenvalues -- 7.46591 7.47774 7.63534 7.68776 7.73888 Beta virt. eigenvalues -- 7.78563 7.80745 7.85653 8.21639 8.23808 Beta virt. eigenvalues -- 8.36193 8.38823 14.80617 15.12661 15.64101 Beta virt. eigenvalues -- 15.72002 16.37594 17.27372 17.67908 18.42113 Beta virt. eigenvalues -- 19.22957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.337754 0.346525 -0.009639 -0.017003 -0.002727 0.000778 2 C 0.346525 6.085426 0.416400 0.430726 -0.197549 -0.084731 3 H -0.009639 0.416400 0.418058 -0.003500 -0.027591 0.001105 4 H -0.017003 0.430726 -0.003500 0.414188 -0.022456 -0.029557 5 C -0.002727 -0.197549 -0.027591 -0.022456 5.640417 0.349290 6 H 0.000778 -0.084731 0.001105 -0.029557 0.349290 0.615502 7 C 0.006419 0.018471 -0.047507 -0.010317 -0.132873 -0.023114 8 H 0.014493 -0.013149 -0.014789 -0.008822 -0.099195 0.004896 9 C -0.008570 -0.029404 -0.005119 0.010811 0.138946 -0.066407 10 H 0.006973 0.012586 0.003048 -0.000104 -0.024926 -0.037849 11 C 0.002081 0.020111 0.007698 -0.001403 -0.015663 0.007754 12 H -0.000875 0.004765 0.001525 0.000258 0.001510 0.000558 13 H 0.000075 0.001238 0.000418 -0.000008 0.002085 0.001098 14 H -0.000366 0.000220 0.000140 -0.000143 0.000493 0.000915 15 O -0.007035 0.046470 0.015535 0.027165 -0.124886 -0.122779 16 O 0.000720 -0.025608 -0.004644 -0.003798 -0.065960 0.013553 17 H 0.000390 0.006361 -0.000227 -0.000620 0.000149 0.008044 18 O 0.002871 0.025154 0.005059 -0.002276 0.027750 0.002504 19 O -0.000318 -0.000621 0.000020 0.000551 -0.000084 -0.003939 20 H -0.000195 -0.001513 0.000060 0.000089 -0.000821 0.000036 7 8 9 10 11 12 1 H 0.006419 0.014493 -0.008570 0.006973 0.002081 -0.000875 2 C 0.018471 -0.013149 -0.029404 0.012586 0.020111 0.004765 3 H -0.047507 -0.014789 -0.005119 0.003048 0.007698 0.001525 4 H -0.010317 -0.008822 0.010811 -0.000104 -0.001403 0.000258 5 C -0.132873 -0.099195 0.138946 -0.024926 -0.015663 0.001510 6 H -0.023114 0.004896 -0.066407 -0.037849 0.007754 0.000558 7 C 5.957839 0.354948 -0.327603 -0.170446 -0.044103 -0.019867 8 H 0.354948 0.613262 -0.148956 0.009603 0.002795 -0.003468 9 C -0.327603 -0.148956 6.992688 0.249055 -0.170223 0.008811 10 H -0.170446 0.009603 0.249055 0.651682 -0.040685 0.001307 11 C -0.044103 0.002795 -0.170223 -0.040685 5.869337 0.366265 12 H -0.019867 -0.003468 0.008811 0.001307 0.366265 0.380618 13 H 0.016240 0.001127 -0.050458 -0.026077 0.427212 -0.008095 14 H -0.006619 -0.005059 -0.010323 -0.012592 0.396315 0.005275 15 O 0.010694 0.029978 0.013594 0.006590 -0.000645 0.000832 16 O 0.019170 -0.001942 -0.006811 -0.001470 0.000516 -0.000105 17 H 0.002926 -0.016041 -0.005375 -0.002092 0.000842 -0.000168 18 O -0.211767 -0.045295 0.053988 0.056955 0.016067 0.002070 19 O -0.130476 -0.031755 0.048903 -0.021964 0.007270 0.002341 20 H 0.019966 0.008822 -0.009318 -0.000634 0.002880 -0.000304 13 14 15 16 17 18 1 H 0.000075 -0.000366 -0.007035 0.000720 0.000390 0.002871 2 C 0.001238 0.000220 0.046470 -0.025608 0.006361 0.025154 3 H 0.000418 0.000140 0.015535 -0.004644 -0.000227 0.005059 4 H -0.000008 -0.000143 0.027165 -0.003798 -0.000620 -0.002276 5 C 0.002085 0.000493 -0.124886 -0.065960 0.000149 0.027750 6 H 0.001098 0.000915 -0.122779 0.013553 0.008044 0.002504 7 C 0.016240 -0.006619 0.010694 0.019170 0.002926 -0.211767 8 H 0.001127 -0.005059 0.029978 -0.001942 -0.016041 -0.045295 9 C -0.050458 -0.010323 0.013594 -0.006811 -0.005375 0.053988 10 H -0.026077 -0.012592 0.006590 -0.001470 -0.002092 0.056955 11 C 0.427212 0.396315 -0.000645 0.000516 0.000842 0.016067 12 H -0.008095 0.005275 0.000832 -0.000105 -0.000168 0.002070 13 H 0.373661 0.002317 -0.000486 0.000121 0.000071 -0.002439 14 H 0.002317 0.352545 -0.000188 -0.000012 0.000164 -0.001334 15 O -0.000486 -0.000188 8.796245 -0.200194 0.018857 0.012519 16 O 0.000121 -0.000012 -0.200194 8.534722 0.168312 -0.010110 17 H 0.000071 0.000164 0.018857 0.168312 0.544281 0.016769 18 O -0.002439 -0.001334 0.012519 -0.010110 0.016769 8.669532 19 O 0.000112 0.000940 0.002431 0.002816 -0.001320 -0.197261 20 H 0.000186 -0.001029 -0.002428 0.000006 0.000601 0.034976 19 20 1 H -0.000318 -0.000195 2 C -0.000621 -0.001513 3 H 0.000020 0.000060 4 H 0.000551 0.000089 5 C -0.000084 -0.000821 6 H -0.003939 0.000036 7 C -0.130476 0.019966 8 H -0.031755 0.008822 9 C 0.048903 -0.009318 10 H -0.021964 -0.000634 11 C 0.007270 0.002880 12 H 0.002341 -0.000304 13 H 0.000112 0.000186 14 H 0.000940 -0.001029 15 O 0.002431 -0.002428 16 O 0.002816 0.000006 17 H -0.001320 0.000601 18 O -0.197261 0.034976 19 O 8.467438 0.204851 20 H 0.204851 0.568658 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002894 -0.000255 0.000161 -0.000206 0.001595 0.000093 2 C -0.000255 0.024817 0.000304 -0.000278 0.002742 -0.000052 3 H 0.000161 0.000304 0.000772 -0.001831 0.001962 -0.000654 4 H -0.000206 -0.000278 -0.001831 0.007487 -0.004285 -0.000642 5 C 0.001595 0.002742 0.001962 -0.004285 0.015533 0.000302 6 H 0.000093 -0.000052 -0.000654 -0.000642 0.000302 -0.007503 7 C -0.002355 -0.001773 -0.002619 -0.000802 0.020337 0.011582 8 H -0.000375 -0.001465 0.000547 -0.000810 -0.002214 0.002011 9 C 0.006735 -0.006900 0.000375 0.003970 -0.000923 -0.005434 10 H -0.000733 -0.004494 0.000148 -0.000458 -0.002003 -0.000295 11 C -0.000272 0.000115 -0.000061 -0.000563 -0.002651 -0.000834 12 H -0.000155 -0.000278 0.000119 -0.000098 -0.000018 -0.000098 13 H 0.000110 0.000352 0.000040 -0.000062 0.000336 0.000139 14 H -0.000045 0.000055 -0.000037 0.000032 -0.000595 -0.000125 15 O -0.000072 -0.000766 0.000141 0.000351 -0.001994 0.000564 16 O 0.000004 0.000051 -0.000089 0.000110 0.000248 -0.000368 17 H -0.000020 -0.000124 -0.000025 0.000041 -0.000162 0.000086 18 O 0.000214 0.000741 0.000389 -0.000141 -0.000823 -0.001565 19 O 0.000010 0.000082 0.000026 -0.000009 -0.001578 0.000061 20 H -0.000007 -0.000008 -0.000016 0.000003 0.000335 0.000021 7 8 9 10 11 12 1 H -0.002355 -0.000375 0.006735 -0.000733 -0.000272 -0.000155 2 C -0.001773 -0.001465 -0.006900 -0.004494 0.000115 -0.000278 3 H -0.002619 0.000547 0.000375 0.000148 -0.000061 0.000119 4 H -0.000802 -0.000810 0.003970 -0.000458 -0.000563 -0.000098 5 C 0.020337 -0.002214 -0.000923 -0.002003 -0.002651 -0.000018 6 H 0.011582 0.002011 -0.005434 -0.000295 -0.000834 -0.000098 7 C -0.022592 0.012332 -0.020755 -0.008486 0.003797 0.005534 8 H 0.012332 0.009997 -0.042013 0.001900 0.003134 -0.000758 9 C -0.020755 -0.042013 1.310891 -0.062162 -0.068082 -0.013901 10 H -0.008486 0.001900 -0.062162 -0.062606 0.008011 -0.000673 11 C 0.003797 0.003134 -0.068082 0.008011 -0.024043 0.004077 12 H 0.005534 -0.000758 -0.013901 -0.000673 0.004077 -0.000115 13 H 0.003592 -0.000089 -0.001104 -0.004434 0.001496 0.006413 14 H -0.002332 0.001006 -0.007632 0.002525 0.022248 -0.001052 15 O -0.005997 -0.001090 0.002449 0.000428 0.000433 -0.000032 16 O 0.000527 0.000156 0.000069 -0.000022 -0.000094 -0.000005 17 H 0.000495 -0.000174 0.000263 0.000069 -0.000027 0.000008 18 O -0.047644 0.002902 -0.019858 0.008064 0.004540 0.000539 19 O 0.007057 -0.003889 0.005273 -0.001837 0.001221 -0.000075 20 H 0.000018 -0.000007 -0.000313 -0.000255 -0.000240 -0.000058 13 14 15 16 17 18 1 H 0.000110 -0.000045 -0.000072 0.000004 -0.000020 0.000214 2 C 0.000352 0.000055 -0.000766 0.000051 -0.000124 0.000741 3 H 0.000040 -0.000037 0.000141 -0.000089 -0.000025 0.000389 4 H -0.000062 0.000032 0.000351 0.000110 0.000041 -0.000141 5 C 0.000336 -0.000595 -0.001994 0.000248 -0.000162 -0.000823 6 H 0.000139 -0.000125 0.000564 -0.000368 0.000086 -0.001565 7 C 0.003592 -0.002332 -0.005997 0.000527 0.000495 -0.047644 8 H -0.000089 0.001006 -0.001090 0.000156 -0.000174 0.002902 9 C -0.001104 -0.007632 0.002449 0.000069 0.000263 -0.019858 10 H -0.004434 0.002525 0.000428 -0.000022 0.000069 0.008064 11 C 0.001496 0.022248 0.000433 -0.000094 -0.000027 0.004540 12 H 0.006413 -0.001052 -0.000032 -0.000005 0.000008 0.000539 13 H 0.019484 -0.009272 -0.000069 0.000001 -0.000011 -0.001261 14 H -0.009272 0.045121 0.000116 -0.000011 0.000007 0.001035 15 O -0.000069 0.000116 0.009471 0.000174 0.000093 0.001949 16 O 0.000001 -0.000011 0.000174 -0.000448 0.000190 -0.000013 17 H -0.000011 0.000007 0.000093 0.000190 0.000056 -0.000628 18 O -0.001261 0.001035 0.001949 -0.000013 -0.000628 0.099062 19 O 0.000503 -0.000703 -0.000456 0.000090 0.000079 0.000227 20 H 0.000039 0.000016 -0.000172 0.000032 0.000049 0.000579 19 20 1 H 0.000010 -0.000007 2 C 0.000082 -0.000008 3 H 0.000026 -0.000016 4 H -0.000009 0.000003 5 C -0.001578 0.000335 6 H 0.000061 0.000021 7 C 0.007057 0.000018 8 H -0.003889 -0.000007 9 C 0.005273 -0.000313 10 H -0.001837 -0.000255 11 C 0.001221 -0.000240 12 H -0.000075 -0.000058 13 H 0.000503 0.000039 14 H -0.000703 0.000016 15 O -0.000456 -0.000172 16 O 0.000090 0.000032 17 H 0.000079 0.000049 18 O 0.000227 0.000579 19 O -0.003709 0.000991 20 H 0.000991 -0.001170 Mulliken charges and spin densities: 1 2 1 H 0.327651 0.001533 2 C -1.061878 0.012868 3 H 0.243951 -0.000349 4 H 0.216220 0.001812 5 C 0.554091 0.026144 6 H 0.362344 -0.002709 7 C 0.718021 -0.050084 8 H 0.348546 -0.018896 9 C -0.678229 1.080946 10 H 0.341041 -0.127312 11 C -0.854420 -0.047795 12 H 0.256747 -0.000624 13 H 0.261604 0.016202 14 H 0.278339 0.050358 15 O -0.522269 0.005522 16 O -0.419281 0.000604 17 H 0.258077 0.000268 18 O -0.455730 0.048307 19 O -0.349935 0.003366 20 H 0.175110 -0.000162 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.274056 0.015865 5 C 0.916436 0.023435 7 C 1.066567 -0.068980 9 C -0.337187 0.953635 11 C -0.057730 0.018141 15 O -0.522269 0.005522 16 O -0.161205 0.000872 18 O -0.455730 0.048307 19 O -0.174826 0.003204 APT charges: 1 1 H 0.008903 2 C 0.003520 3 H 0.004447 4 H 0.002533 5 C 0.448053 6 H -0.023920 7 C 0.373956 8 H -0.042749 9 C -0.017854 10 H 0.004466 11 C 0.035750 12 H -0.004865 13 H -0.005012 14 H 0.005654 15 O -0.361110 16 O -0.304198 17 H 0.288914 18 O -0.355495 19 O -0.295779 20 H 0.234787 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019402 5 C 0.424132 7 C 0.331207 9 C -0.013388 11 C 0.031527 15 O -0.361110 16 O -0.015284 18 O -0.355495 19 O -0.060991 Electronic spatial extent (au): = 1410.9918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7031 Y= 0.9580 Z= -1.0589 Tot= 3.0571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9713 YY= -50.5727 ZZ= -52.4923 XY= -0.4447 XZ= 1.6159 YZ= 4.5334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.6258 YY= 4.7727 ZZ= 2.8531 XY= -0.4447 XZ= 1.6159 YZ= 4.5334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7367 YYY= -26.7073 ZZZ= -3.5367 XYY= 10.2242 XXY= 3.5349 XXZ= 1.3897 XZZ= -0.6518 YZZ= -8.8456 YYZ= -10.8141 XYZ= -3.0923 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1088.9691 YYYY= -589.0839 ZZZZ= -120.2192 XXXY= 13.4280 XXXZ= -2.3440 YYYX= -0.2175 YYYZ= 29.9241 ZZZX= 3.7802 ZZZY= 8.6804 XXYY= -268.0883 XXZZ= -195.1070 YYZZ= -110.6354 XXYZ= 8.8488 YYXZ= 10.4926 ZZXY= 4.9153 N-N= 5.033954589226D+02 E-N=-2.174002904634D+03 KE= 4.949965362340D+02 Exact polarizability: 93.468 -1.008 89.425 2.283 0.602 71.618 Approx polarizability: 90.209 -0.239 90.991 2.802 -0.160 83.985 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00119 5.32475 1.90000 1.77614 2 C(13) 0.00608 6.83886 2.44027 2.28120 3 H(1) 0.00014 0.62740 0.22387 0.20928 4 H(1) 0.00030 1.32182 0.47166 0.44091 5 C(13) 0.02328 26.17026 9.33820 8.72946 6 H(1) -0.00015 -0.66845 -0.23852 -0.22297 7 C(13) -0.01757 -19.75599 -7.04943 -6.58989 8 H(1) 0.00030 1.34136 0.47863 0.44743 9 C(13) 0.03353 37.69720 13.45130 12.57443 10 H(1) -0.01299 -58.06802 -20.72011 -19.36941 11 C(13) -0.02613 -29.37521 -10.48180 -9.79851 12 H(1) 0.00800 35.76529 12.76195 11.93002 13 H(1) 0.00682 30.48450 10.87763 10.16853 14 H(1) 0.03173 141.81758 50.60404 47.30525 15 O(17) 0.00107 -0.64819 -0.23129 -0.21621 16 O(17) 0.00100 -0.60502 -0.21589 -0.20181 17 H(1) 0.00011 0.47108 0.16809 0.15713 18 O(17) 0.06238 -37.81203 -13.49227 -12.61274 19 O(17) 0.00243 -1.47057 -0.52473 -0.49053 20 H(1) -0.00007 -0.29361 -0.10477 -0.09794 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.004739 0.004787 -0.009527 2 Atom 0.013532 -0.006941 -0.006591 3 Atom 0.001304 -0.002217 0.000913 4 Atom 0.003274 -0.000622 -0.002653 5 Atom 0.025934 -0.010972 -0.014962 6 Atom 0.009350 -0.005741 -0.003609 7 Atom 0.008759 -0.008987 0.000228 8 Atom -0.003921 -0.004689 0.008610 9 Atom -0.413255 0.934341 -0.521086 10 Atom -0.065763 -0.006197 0.071960 11 Atom 0.007137 0.006919 -0.014057 12 Atom -0.000726 -0.007418 0.008144 13 Atom 0.012925 -0.004859 -0.008067 14 Atom 0.010922 -0.003118 -0.007804 15 Atom 0.033941 -0.014033 -0.019908 16 Atom 0.001504 0.000816 -0.002319 17 Atom 0.003865 -0.000751 -0.003114 18 Atom 0.015933 0.124186 -0.140120 19 Atom -0.018835 0.021721 -0.002885 20 Atom -0.002463 0.003040 -0.000576 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010392 -0.005003 -0.002102 2 Atom 0.001463 -0.012061 0.000682 3 Atom 0.002842 -0.004205 -0.002612 4 Atom 0.003337 -0.000602 -0.000004 5 Atom 0.011444 0.008076 0.004373 6 Atom -0.000255 0.005265 0.000055 7 Atom -0.008539 -0.008940 -0.000357 8 Atom -0.003400 -0.012555 0.007021 9 Atom 0.464452 -0.066053 -0.208610 10 Atom 0.021218 0.007493 0.002777 11 Atom 0.008926 0.009153 -0.003540 12 Atom -0.003737 0.011757 -0.003462 13 Atom -0.009684 -0.000034 -0.000985 14 Atom 0.007330 0.007791 0.001469 15 Atom 0.012695 -0.002554 -0.002495 16 Atom -0.001039 -0.000626 0.000784 17 Atom -0.002540 -0.000380 0.000121 18 Atom -0.183302 -0.020541 0.029955 19 Atom -0.003085 -0.006400 0.007106 20 Atom -0.000687 -0.000102 0.004468 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0112 -5.996 -2.139 -2.000 0.3642 -0.1150 0.9242 1 H(1) Bbb -0.0049 -2.619 -0.935 -0.874 -0.6076 0.7227 0.3294 Bcc 0.0161 8.615 3.074 2.874 0.7058 0.6815 -0.1934 Baa -0.0125 -1.679 -0.599 -0.560 0.4202 -0.2181 0.8809 2 C(13) Bbb -0.0067 -0.900 -0.321 -0.300 0.0571 0.9751 0.2142 Bcc 0.0192 2.579 0.920 0.860 0.9057 0.0397 -0.4222 Baa -0.0038 -2.054 -0.733 -0.685 -0.3412 0.9180 0.2024 3 H(1) Bbb -0.0031 -1.651 -0.589 -0.551 0.6608 0.0811 0.7462 Bcc 0.0069 3.705 1.322 1.236 0.6685 0.3883 -0.6343 Baa -0.0029 -1.557 -0.555 -0.519 0.3500 -0.5075 0.7874 4 H(1) Bbb -0.0023 -1.231 -0.439 -0.411 -0.3558 0.7056 0.6129 Bcc 0.0052 2.788 0.995 0.930 0.8666 0.4946 -0.0664 Baa -0.0178 -2.387 -0.852 -0.796 -0.0258 -0.5087 0.8606 5 C(13) Bbb -0.0132 -1.766 -0.630 -0.589 -0.3361 0.8152 0.4718 Bcc 0.0309 4.153 1.482 1.385 0.9415 0.2771 0.1920 Baa -0.0058 -3.096 -1.105 -1.033 0.1422 0.9202 -0.3648 6 H(1) Bbb -0.0054 -2.892 -1.032 -0.965 -0.3030 0.3913 0.8689 Bcc 0.0112 5.988 2.137 1.997 0.9423 -0.0131 0.3345 Baa -0.0136 -1.828 -0.652 -0.610 0.4441 0.8413 0.3082 7 C(13) Bbb -0.0028 -0.377 -0.134 -0.126 0.3012 -0.4642 0.8330 Bcc 0.0164 2.205 0.787 0.735 0.8439 -0.2770 -0.4595 Baa -0.0118 -6.305 -2.250 -2.103 0.8159 -0.1584 0.5560 8 H(1) Bbb -0.0071 -3.794 -1.354 -1.266 0.3024 0.9367 -0.1768 Bcc 0.0189 10.099 3.604 3.369 -0.4928 0.3124 0.8122 Baa -0.5580 -74.874 -26.717 -24.975 0.9509 -0.2765 0.1388 9 C(13) Bbb -0.5503 -73.848 -26.351 -24.633 -0.0946 0.1675 0.9813 Bcc 1.1083 148.722 53.068 49.608 0.2946 0.9463 -0.1331 Baa -0.0728 -38.855 -13.864 -12.960 0.9525 -0.3015 -0.0435 10 H(1) Bbb 0.0003 0.135 0.048 0.045 0.2983 0.9521 -0.0680 Bcc 0.0726 38.720 13.816 12.916 0.0619 0.0518 0.9967 Baa -0.0192 -2.571 -0.917 -0.858 -0.3939 0.2547 0.8832 11 C(13) Bbb 0.0026 0.347 0.124 0.116 -0.5275 0.7242 -0.4441 Bcc 0.0166 2.224 0.793 0.742 0.7527 0.6408 0.1509 Baa -0.0097 -5.199 -1.855 -1.734 0.7042 0.6219 -0.3425 12 H(1) Bbb -0.0075 -4.020 -1.434 -1.341 -0.4307 0.7577 0.4903 Bcc 0.0173 9.219 3.289 3.075 0.5644 -0.1978 0.8015 Baa -0.0096 -5.147 -1.836 -1.717 0.3415 0.7942 0.5026 13 H(1) Bbb -0.0075 -4.023 -1.435 -1.342 -0.2139 -0.4551 0.8644 Bcc 0.0172 9.169 3.272 3.059 0.9152 -0.4027 0.0145 Baa -0.0108 -5.787 -2.065 -1.930 -0.3886 0.1975 0.9000 14 H(1) Bbb -0.0057 -3.032 -1.082 -1.011 -0.2574 0.9146 -0.3119 Bcc 0.0165 8.819 3.147 2.942 0.8847 0.3529 0.3046 Baa -0.0209 1.515 0.541 0.505 -0.0580 0.4317 0.9001 15 O(17) Bbb -0.0163 1.181 0.421 0.394 -0.2414 0.8688 -0.4323 Bcc 0.0373 -2.696 -0.962 -0.899 0.9687 0.2424 -0.0539 Baa -0.0025 0.184 0.066 0.061 0.1004 -0.1967 0.9753 16 O(17) Bbb 0.0001 -0.007 -0.002 -0.002 0.6165 0.7817 0.0942 Bcc 0.0025 -0.177 -0.063 -0.059 0.7810 -0.5918 -0.1997 Baa -0.0031 -1.673 -0.597 -0.558 0.0584 0.0115 0.9982 17 H(1) Bbb -0.0019 -1.000 -0.357 -0.333 0.4027 0.9147 -0.0341 Bcc 0.0050 2.672 0.954 0.891 0.9135 -0.4039 -0.0488 Baa -0.1435 10.382 3.704 3.463 0.0008 -0.1107 0.9939 18 O(17) Bbb -0.1210 8.753 3.123 2.920 0.8030 0.5924 0.0654 Bcc 0.2644 -19.135 -6.828 -6.383 -0.5960 0.7980 0.0893 Baa -0.0211 1.526 0.545 0.509 0.9450 0.0139 0.3267 19 O(17) Bbb -0.0030 0.220 0.079 0.073 -0.3081 -0.2976 0.9036 Bcc 0.0241 -1.747 -0.623 -0.583 -0.1098 0.9546 0.2770 Baa -0.0037 -1.956 -0.698 -0.652 -0.2497 -0.5545 0.7938 20 H(1) Bbb -0.0024 -1.298 -0.463 -0.433 0.9656 -0.0807 0.2474 Bcc 0.0061 3.253 1.161 1.085 -0.0731 0.8282 0.5556 --------------------------------------------------------------------------------- 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 --- -7.1574 -3.0147 -0.0012 -0.0007 0.0003 10.1383 Low frequencies --- 32.9255 59.4388 90.5839 Diagonal vibrational polarizability: 31.4150395 44.8885578 20.7466033 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 -- 32.8432 59.4307 90.5688 Red. masses -- 2.3371 3.5812 1.1465 Frc consts -- 0.0015 0.0075 0.0055 IR Inten -- 0.0651 0.4894 0.2039 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.05 0.05 0.08 0.01 0.37 -0.04 -0.02 0.00 2 6 -0.09 -0.01 0.03 0.02 0.03 0.23 -0.03 -0.01 0.00 3 1 -0.12 0.00 0.03 -0.09 0.17 0.24 -0.02 -0.01 0.00 4 1 -0.10 0.02 0.01 0.06 -0.03 0.20 -0.04 0.01 0.01 5 6 -0.03 -0.02 0.01 0.02 -0.02 0.05 -0.01 -0.01 0.00 6 1 -0.01 -0.03 0.00 0.06 -0.15 0.04 -0.02 -0.01 0.00 7 6 -0.01 -0.06 0.02 0.02 0.00 0.01 0.00 -0.02 -0.01 8 1 -0.02 -0.06 0.02 0.10 -0.05 0.00 0.00 -0.01 -0.01 9 6 -0.03 -0.09 0.02 -0.02 0.06 -0.11 0.00 -0.03 0.00 10 1 -0.12 -0.32 0.04 -0.08 0.19 -0.11 0.00 -0.07 0.00 11 6 0.08 0.23 -0.08 -0.01 -0.08 -0.19 0.01 0.07 0.02 12 1 0.25 0.56 0.04 0.02 -0.35 -0.27 0.00 -0.42 -0.13 13 1 0.07 0.11 0.07 -0.01 0.06 -0.39 0.28 0.49 -0.24 14 1 0.00 0.29 -0.47 -0.02 -0.08 0.04 -0.29 0.25 0.51 15 8 -0.02 0.03 -0.02 -0.01 0.04 -0.06 0.00 0.01 0.01 16 8 0.03 0.03 -0.05 0.04 -0.05 -0.20 0.01 0.02 0.02 17 1 0.04 0.01 -0.04 0.00 -0.01 -0.18 0.02 0.00 0.00 18 8 0.03 -0.05 0.02 -0.02 0.02 0.10 0.01 -0.02 -0.03 19 8 0.03 -0.07 0.07 -0.04 0.01 0.16 0.01 -0.02 -0.01 20 1 0.00 -0.09 0.07 -0.06 -0.04 0.17 0.00 -0.02 -0.02 4 5 6 A A A Frequencies -- 109.8460 176.4415 188.4167 Red. masses -- 5.0261 4.1321 3.3073 Frc consts -- 0.0357 0.0758 0.0692 IR Inten -- 5.4390 8.8714 4.5558 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 -0.05 -0.08 0.25 0.04 0.38 0.02 -0.03 0.24 2 6 0.00 0.01 0.03 0.08 -0.02 0.13 -0.16 -0.06 -0.06 3 1 0.16 0.04 0.01 -0.13 0.17 0.16 -0.60 -0.12 -0.02 4 1 -0.07 0.06 0.18 0.21 -0.21 0.03 -0.05 -0.03 -0.47 5 6 0.00 0.00 -0.02 -0.03 -0.08 -0.07 0.04 -0.03 0.03 6 1 -0.10 -0.03 -0.01 0.01 -0.20 -0.08 0.10 0.06 0.03 7 6 0.04 -0.02 -0.13 -0.06 0.00 -0.07 0.06 -0.07 0.09 8 1 0.02 0.10 -0.13 -0.08 -0.02 -0.07 0.07 -0.08 0.09 9 6 0.04 -0.12 -0.05 -0.03 0.05 -0.05 0.07 0.02 0.04 10 1 0.07 -0.26 -0.04 0.03 0.10 -0.05 0.05 0.13 0.03 11 6 0.02 -0.07 0.02 -0.07 0.04 0.03 0.10 -0.04 -0.04 12 1 -0.02 0.02 0.05 -0.14 0.11 0.05 0.16 -0.09 -0.05 13 1 0.03 -0.12 0.11 -0.06 -0.01 0.11 0.05 -0.03 -0.11 14 1 0.03 -0.08 -0.03 -0.04 0.02 0.01 0.13 -0.06 -0.04 15 8 0.10 0.07 0.07 -0.10 -0.16 -0.14 0.07 0.05 0.02 16 8 0.04 0.04 0.07 0.23 0.20 0.13 0.11 0.06 0.01 17 1 0.13 -0.02 -0.14 0.38 0.00 0.37 0.18 0.00 -0.04 18 8 0.07 -0.04 -0.27 -0.05 0.01 -0.03 -0.09 -0.09 0.08 19 8 -0.25 0.09 0.24 -0.03 -0.03 -0.01 -0.17 0.12 -0.12 20 1 -0.66 0.01 0.09 0.01 -0.09 0.04 -0.08 0.02 -0.03 7 8 9 A A A Frequencies -- 204.3090 223.6658 260.3477 Red. masses -- 1.3138 2.2878 1.2251 Frc consts -- 0.0323 0.0674 0.0489 IR Inten -- 4.6365 3.3444 89.0805 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.16 -0.47 -0.09 -0.07 0.10 -0.08 -0.05 -0.02 2 6 0.00 -0.03 0.00 -0.08 0.00 0.05 -0.04 -0.02 0.01 3 1 0.56 -0.10 -0.06 -0.09 0.08 0.05 -0.01 -0.02 0.00 4 1 -0.23 0.15 0.45 -0.10 0.02 0.08 -0.07 0.02 0.03 5 6 0.00 -0.02 0.02 -0.02 -0.03 -0.04 -0.01 -0.02 0.00 6 1 0.00 -0.03 0.02 -0.11 -0.06 -0.02 -0.01 -0.02 0.00 7 6 -0.01 -0.02 0.02 0.01 -0.05 -0.12 -0.01 -0.01 0.01 8 1 0.00 -0.03 0.02 0.03 -0.13 -0.12 0.00 -0.01 0.00 9 6 -0.01 0.02 0.01 0.09 0.12 -0.11 0.02 0.07 -0.02 10 1 -0.01 0.05 0.01 0.30 0.45 -0.15 0.09 0.29 -0.03 11 6 0.00 0.00 0.00 -0.01 0.06 0.09 0.01 0.02 0.00 12 1 0.00 0.00 0.00 -0.20 0.16 0.10 -0.02 0.02 0.00 13 1 -0.01 0.00 -0.01 0.01 -0.04 0.25 -0.02 -0.01 0.00 14 1 0.01 0.00 -0.01 0.07 0.01 0.09 0.05 -0.01 0.00 15 8 0.00 0.01 -0.01 0.09 0.07 0.05 0.00 0.00 0.01 16 8 0.09 0.03 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.00 17 1 0.11 0.00 0.00 -0.07 0.03 -0.08 0.03 -0.02 -0.02 18 8 -0.05 -0.01 0.05 -0.05 -0.03 0.01 0.00 -0.02 -0.01 19 8 -0.04 0.02 -0.03 0.00 -0.10 -0.01 0.03 -0.07 0.03 20 1 0.04 -0.06 0.04 0.21 -0.46 0.24 -0.33 0.72 -0.49 10 11 12 A A A Frequencies -- 293.9449 336.6074 345.4309 Red. masses -- 3.4177 3.3255 2.8229 Frc consts -- 0.1740 0.2220 0.1985 IR Inten -- 1.9904 8.4616 0.9997 Atom AN X Y Z X Y Z X Y Z 1 1 -0.31 -0.17 0.03 -0.20 -0.16 -0.05 0.27 0.25 -0.09 2 6 -0.12 0.06 0.09 -0.15 -0.10 -0.03 0.15 0.01 -0.03 3 1 0.05 0.21 0.08 -0.23 -0.26 -0.02 0.19 -0.05 -0.04 4 1 -0.28 0.21 0.33 -0.20 0.07 -0.15 0.27 -0.19 -0.06 5 6 0.01 0.01 -0.08 -0.02 -0.04 0.11 -0.06 0.03 0.05 6 1 0.11 -0.04 -0.09 -0.01 -0.02 0.11 -0.04 0.05 0.05 7 6 0.05 -0.01 0.01 -0.04 0.08 0.05 -0.06 -0.01 0.08 8 1 -0.02 -0.01 0.02 -0.05 0.23 0.06 -0.15 0.07 0.10 9 6 0.14 0.03 0.06 -0.04 0.12 0.05 0.02 0.07 0.13 10 1 0.18 0.19 0.05 0.00 0.49 0.02 0.07 0.47 0.10 11 6 0.19 -0.05 -0.03 -0.03 0.02 -0.03 0.10 -0.02 -0.04 12 1 0.29 -0.14 -0.05 0.03 -0.03 -0.04 0.27 -0.12 -0.06 13 1 0.11 -0.02 -0.16 -0.11 0.01 -0.12 -0.03 0.02 -0.23 14 1 0.23 -0.07 -0.02 0.04 -0.02 -0.05 0.14 -0.04 -0.08 15 8 -0.10 -0.10 -0.14 -0.06 -0.09 0.06 -0.06 0.09 0.02 16 8 -0.17 0.04 0.10 0.11 -0.09 -0.03 -0.03 0.09 -0.03 17 1 -0.20 0.05 0.21 0.14 -0.13 0.01 0.03 0.04 -0.11 18 8 0.05 -0.02 -0.03 0.11 0.09 -0.18 -0.03 -0.09 -0.10 19 8 0.00 0.05 0.00 0.07 0.04 0.04 -0.05 -0.16 -0.01 20 1 0.03 -0.12 0.09 0.11 -0.35 0.23 -0.02 -0.30 0.07 13 14 15 A A A Frequencies -- 424.9652 473.5566 487.2238 Red. masses -- 2.7924 2.9603 1.2173 Frc consts -- 0.2971 0.3911 0.1703 IR Inten -- 2.8795 11.0499 96.4677 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 0.13 -0.09 -0.08 -0.10 0.09 0.00 -0.03 0.04 2 6 0.05 -0.03 -0.01 0.01 0.09 0.01 0.00 -0.01 0.01 3 1 0.10 -0.12 -0.01 -0.03 0.22 0.02 0.01 0.07 0.01 4 1 0.12 -0.14 -0.03 -0.08 0.21 0.08 0.00 -0.05 0.06 5 6 -0.07 0.00 0.07 0.15 0.04 -0.08 -0.03 -0.03 -0.06 6 1 -0.05 0.01 0.07 0.28 0.07 -0.10 -0.05 -0.05 -0.06 7 6 0.06 -0.11 0.02 -0.01 -0.01 0.13 -0.04 -0.01 0.00 8 1 0.16 -0.18 0.00 -0.09 0.00 0.13 -0.12 -0.03 0.00 9 6 0.00 -0.10 -0.11 -0.16 -0.06 0.07 -0.01 0.02 0.04 10 1 0.23 0.67 -0.18 -0.07 0.67 0.01 -0.02 -0.02 0.04 11 6 -0.05 0.03 0.02 -0.15 0.04 -0.03 0.01 0.00 -0.01 12 1 -0.15 0.15 0.04 -0.05 0.09 -0.01 0.06 -0.03 -0.01 13 1 0.10 0.03 0.19 -0.11 0.07 -0.04 -0.04 0.00 -0.06 14 1 -0.15 0.10 -0.03 -0.25 0.10 -0.14 0.02 -0.01 -0.01 15 8 -0.13 0.01 0.01 0.17 -0.02 -0.08 0.03 -0.01 -0.01 16 8 -0.05 0.05 -0.02 -0.01 -0.03 0.05 -0.03 0.01 0.05 17 1 0.09 -0.07 -0.16 -0.09 0.05 0.03 0.45 -0.34 -0.78 18 8 0.14 -0.09 0.04 0.04 -0.08 -0.03 0.01 0.03 0.03 19 8 0.01 0.16 -0.01 -0.03 -0.02 -0.01 0.03 0.02 0.00 20 1 -0.03 0.06 0.01 -0.04 -0.09 0.01 0.05 0.01 0.01 16 17 18 A A A Frequencies -- 521.6243 540.2135 606.1901 Red. masses -- 2.4740 3.8775 2.9807 Frc consts -- 0.3966 0.6667 0.6453 IR Inten -- 15.0775 12.6081 33.5987 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.04 -0.08 -0.05 0.25 0.00 0.05 0.09 0.05 2 6 0.00 -0.01 0.00 -0.03 0.31 -0.05 0.00 0.06 -0.01 3 1 -0.03 -0.20 -0.01 -0.03 0.40 -0.05 0.07 0.26 -0.01 4 1 -0.05 0.15 -0.11 -0.06 0.34 0.00 0.04 -0.11 0.14 5 6 0.13 0.04 0.14 -0.04 0.18 0.01 -0.10 -0.01 -0.10 6 1 0.29 0.05 0.10 -0.09 0.32 0.03 -0.15 0.07 -0.08 7 6 0.11 0.03 0.09 0.03 0.02 -0.02 -0.04 -0.13 0.06 8 1 0.31 0.12 0.06 0.09 -0.02 -0.03 -0.20 -0.26 0.08 9 6 0.02 0.13 -0.10 0.04 -0.06 -0.04 0.00 0.23 0.03 10 1 -0.24 -0.46 -0.03 0.11 0.08 -0.06 -0.31 -0.48 0.10 11 6 -0.07 0.03 0.00 0.04 -0.01 0.01 -0.05 0.04 -0.02 12 1 -0.30 0.05 -0.02 0.01 0.02 0.02 -0.16 -0.07 -0.06 13 1 -0.06 -0.05 0.12 0.10 0.00 0.06 -0.23 -0.06 -0.08 14 1 0.03 -0.04 0.14 0.00 0.02 0.00 0.19 -0.12 0.12 15 8 -0.05 -0.03 -0.07 -0.11 -0.13 0.08 0.01 0.01 0.04 16 8 -0.07 0.07 0.03 0.14 -0.14 -0.01 0.03 -0.05 -0.01 17 1 0.17 -0.13 -0.33 0.34 -0.32 -0.21 -0.12 0.07 0.22 18 8 0.01 -0.07 -0.04 -0.03 -0.06 0.02 0.15 -0.15 -0.01 19 8 -0.03 -0.09 0.00 -0.05 -0.07 -0.02 0.01 0.08 -0.01 20 1 -0.04 -0.14 0.01 -0.03 -0.05 -0.02 -0.07 -0.02 -0.01 19 20 21 A A A Frequencies -- 888.4646 907.0932 951.7075 Red. masses -- 1.8720 1.8969 2.2970 Frc consts -- 0.8706 0.9196 1.2258 IR Inten -- 6.6441 6.4062 18.9988 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.56 -0.36 0.10 0.21 0.01 0.11 0.24 0.00 2 6 -0.05 0.11 0.06 -0.06 -0.01 -0.02 -0.10 -0.07 0.00 3 1 0.08 -0.46 0.02 0.14 0.18 -0.03 0.18 0.11 -0.02 4 1 0.09 0.03 -0.26 0.07 -0.35 0.17 0.09 -0.55 0.22 5 6 -0.07 0.00 0.11 -0.08 -0.01 -0.01 -0.11 0.03 -0.03 6 1 0.02 -0.38 0.07 0.09 0.15 -0.03 -0.06 0.15 -0.04 7 6 -0.04 -0.05 -0.04 -0.01 -0.04 0.16 0.15 0.17 -0.01 8 1 -0.02 -0.06 -0.05 -0.01 0.12 0.17 0.29 0.18 -0.03 9 6 -0.01 0.01 0.01 0.00 -0.03 -0.08 0.02 0.03 0.04 10 1 0.06 -0.03 0.01 -0.31 0.09 -0.07 0.14 -0.06 0.04 11 6 0.00 0.01 0.01 0.10 -0.02 -0.04 -0.08 -0.04 0.01 12 1 0.07 -0.04 0.00 -0.37 0.11 -0.04 0.24 0.06 0.07 13 1 -0.08 0.00 -0.07 0.36 -0.10 0.37 -0.02 0.12 -0.13 14 1 0.06 -0.03 -0.01 0.02 0.02 0.22 -0.28 0.11 -0.23 15 8 0.08 0.00 -0.12 0.04 0.02 -0.05 0.01 0.02 -0.05 16 8 0.01 -0.05 0.06 0.02 -0.04 0.03 0.03 -0.05 0.04 17 1 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 18 8 -0.01 0.00 0.00 -0.05 0.07 -0.05 0.05 -0.04 0.04 19 8 0.02 0.02 0.01 0.02 0.00 0.01 -0.05 -0.04 -0.02 20 1 0.00 0.01 0.00 0.03 -0.01 0.02 -0.02 -0.02 -0.02 22 23 24 A A A Frequencies -- 965.6220 996.1982 1022.4865 Red. masses -- 2.9631 1.4125 11.1197 Frc consts -- 1.6278 0.8259 6.8495 IR Inten -- 50.4473 1.0083 3.6262 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.14 -0.06 0.04 0.01 0.05 -0.01 0.05 -0.06 2 6 0.03 -0.04 0.05 -0.02 -0.03 -0.01 0.01 0.02 0.03 3 1 -0.11 -0.31 0.05 0.05 0.08 -0.01 -0.01 -0.14 0.02 4 1 -0.04 0.19 -0.15 0.02 -0.16 0.09 0.01 0.08 -0.08 5 6 -0.03 0.04 -0.04 -0.01 0.03 0.01 0.02 0.02 0.01 6 1 -0.17 -0.22 -0.03 0.04 0.13 0.01 -0.01 -0.08 0.01 7 6 -0.11 0.27 -0.03 0.03 0.00 -0.02 -0.03 -0.26 0.04 8 1 -0.37 0.06 0.01 0.17 0.05 -0.03 -0.07 -0.31 0.03 9 6 -0.05 -0.04 -0.04 -0.03 -0.10 0.02 0.02 0.05 -0.01 10 1 -0.23 0.10 -0.05 0.09 0.07 0.00 -0.03 -0.02 0.01 11 6 0.12 0.01 -0.03 0.00 0.14 0.00 -0.01 -0.05 0.00 12 1 -0.30 0.02 -0.06 -0.21 -0.26 -0.14 0.07 0.08 0.05 13 1 0.23 -0.13 0.28 -0.48 -0.15 -0.15 0.14 0.06 0.03 14 1 0.18 -0.05 0.27 0.57 -0.25 0.25 -0.19 0.08 -0.10 15 8 0.01 0.02 -0.02 0.00 0.01 -0.02 0.01 -0.02 0.01 16 8 0.01 -0.02 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.02 17 1 -0.02 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.06 18 8 0.13 -0.11 0.09 0.01 0.03 0.01 0.40 0.44 0.12 19 8 -0.07 -0.03 -0.04 -0.02 -0.02 -0.01 -0.40 -0.26 -0.16 20 1 -0.05 -0.02 -0.03 0.01 0.01 -0.01 0.16 0.16 -0.11 25 26 27 A A A Frequencies -- 1032.1980 1083.1379 1124.0931 Red. masses -- 5.2430 3.1362 2.7384 Frc consts -- 3.2912 2.1678 2.0387 IR Inten -- 0.1724 17.1363 1.4656 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.55 0.19 -0.05 0.09 -0.13 -0.06 -0.12 -0.03 2 6 0.11 -0.10 0.01 0.02 0.09 0.00 0.02 -0.10 0.10 3 1 -0.16 -0.06 0.04 -0.03 -0.07 -0.01 -0.05 -0.43 0.10 4 1 -0.07 0.23 0.01 0.01 0.19 -0.17 0.02 -0.03 -0.06 5 6 0.03 0.12 0.02 0.03 -0.18 -0.11 -0.05 0.25 -0.03 6 1 0.16 0.30 0.00 -0.12 -0.52 -0.09 -0.21 0.42 0.00 7 6 -0.09 -0.09 -0.01 0.18 0.01 0.00 0.04 -0.07 -0.04 8 1 -0.01 -0.13 -0.02 -0.08 0.09 0.04 -0.31 -0.14 0.01 9 6 0.00 0.03 -0.05 0.10 -0.04 0.15 0.12 -0.01 0.12 10 1 0.14 -0.09 -0.06 -0.09 0.09 0.17 0.11 0.00 0.13 11 6 0.00 -0.02 0.04 -0.08 0.02 -0.13 -0.07 0.00 -0.12 12 1 0.24 -0.01 0.07 -0.52 0.12 -0.15 -0.41 0.14 -0.11 13 1 0.01 0.07 -0.08 0.00 -0.08 0.12 0.05 -0.05 0.09 14 1 -0.06 0.02 -0.13 -0.11 0.04 0.15 -0.16 0.06 0.09 15 8 -0.16 0.28 -0.18 -0.13 0.11 0.03 0.05 -0.07 -0.01 16 8 0.11 -0.23 0.19 0.03 -0.06 0.04 0.00 0.01 -0.02 17 1 -0.04 -0.03 -0.08 0.00 -0.02 0.01 0.03 -0.03 0.01 18 8 -0.01 0.01 -0.02 -0.02 0.03 0.00 -0.05 0.01 -0.02 19 8 0.01 0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 0.01 20 1 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1169.0336 1175.7934 1184.0980 Red. masses -- 1.8886 2.3615 2.7572 Frc consts -- 1.5207 1.9236 2.2777 IR Inten -- 1.5613 39.4931 10.0737 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.15 0.01 0.01 0.37 -0.20 -0.15 -0.18 -0.13 2 6 -0.05 0.01 -0.02 -0.10 -0.02 0.12 0.09 0.01 0.07 3 1 0.10 0.10 -0.03 0.22 -0.44 0.06 -0.20 -0.32 0.07 4 1 0.02 -0.15 0.06 0.14 -0.32 -0.14 -0.01 0.33 -0.20 5 6 0.07 -0.04 0.03 0.18 0.05 -0.17 -0.16 0.00 -0.15 6 1 0.28 0.03 0.00 0.26 0.12 -0.19 -0.23 -0.16 -0.15 7 6 -0.15 0.06 0.07 0.02 -0.01 0.01 0.07 0.03 0.23 8 1 -0.41 0.05 0.12 -0.21 -0.20 0.02 0.13 0.09 0.23 9 6 0.15 -0.05 -0.05 -0.05 0.00 -0.06 0.06 -0.05 -0.14 10 1 0.69 -0.25 -0.07 -0.22 0.05 -0.05 0.25 -0.13 -0.15 11 6 -0.08 0.01 -0.06 0.03 0.00 0.06 -0.05 0.03 0.07 12 1 -0.12 0.02 -0.06 0.19 -0.08 0.05 0.24 -0.14 0.04 13 1 -0.07 0.02 -0.07 -0.05 0.03 -0.06 -0.21 0.08 -0.19 14 1 -0.05 0.00 -0.04 0.07 -0.03 -0.06 0.10 -0.06 -0.15 15 8 -0.01 0.01 0.02 -0.09 0.02 0.09 0.03 -0.01 0.02 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 17 1 -0.01 0.02 -0.02 0.04 -0.05 -0.01 0.01 -0.01 0.03 18 8 0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.03 0.03 -0.04 19 8 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.01 0.00 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.02 31 32 33 A A A Frequencies -- 1278.9867 1333.5585 1349.8763 Red. masses -- 1.3438 1.2295 1.2886 Frc consts -- 1.2951 1.2883 1.3834 IR Inten -- 1.7091 0.3604 0.8521 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.03 -0.11 -0.03 0.08 -0.12 0.00 0.12 -0.09 2 6 0.01 0.01 0.05 0.01 0.01 0.04 0.00 0.02 0.03 3 1 -0.02 -0.12 0.04 -0.02 -0.03 0.04 0.01 0.00 0.03 4 1 0.03 0.07 -0.12 0.00 0.13 -0.13 0.00 0.10 -0.10 5 6 -0.03 -0.03 -0.07 -0.01 -0.09 0.00 0.04 -0.12 0.02 6 1 0.36 0.20 -0.13 0.01 0.57 0.02 -0.47 0.58 0.13 7 6 -0.09 -0.01 -0.01 -0.01 -0.04 -0.05 0.02 0.06 0.03 8 1 0.70 0.13 -0.11 -0.19 0.67 0.00 0.00 -0.53 0.01 9 6 -0.06 0.03 0.06 0.05 -0.01 -0.02 -0.04 0.00 0.01 10 1 0.36 -0.09 0.04 -0.25 0.07 0.00 0.16 -0.05 -0.01 11 6 0.02 -0.01 -0.06 -0.01 0.00 0.03 0.00 0.00 -0.01 12 1 -0.09 0.08 -0.03 -0.02 -0.03 0.01 0.04 0.01 0.00 13 1 0.13 -0.07 0.14 -0.07 0.04 -0.09 0.04 -0.02 0.06 14 1 -0.03 0.02 0.14 -0.02 0.01 -0.10 0.03 -0.02 0.07 15 8 0.00 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 -0.04 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.05 0.07 -0.07 18 8 0.01 -0.01 0.01 0.02 -0.02 0.03 0.00 0.02 -0.02 19 8 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 -0.04 -0.02 -0.01 0.11 0.07 0.03 -0.12 -0.07 -0.03 34 35 36 A A A Frequencies -- 1387.3987 1404.8450 1411.0201 Red. masses -- 1.2820 1.1963 1.1670 Frc consts -- 1.4540 1.3911 1.3689 IR Inten -- 13.6104 18.0526 30.7069 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.01 -0.09 -0.02 -0.04 0.01 -0.02 -0.05 0.03 2 6 0.03 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 3 1 -0.15 0.02 0.02 -0.02 -0.04 0.00 0.01 -0.04 -0.01 4 1 -0.03 0.09 0.04 0.01 -0.02 0.02 0.02 -0.04 0.01 5 6 -0.11 -0.05 0.03 -0.03 -0.01 0.01 0.00 0.01 0.00 6 1 0.74 0.19 -0.10 0.16 0.05 -0.02 -0.01 -0.02 0.00 7 6 0.05 0.05 -0.03 0.05 0.00 -0.02 -0.02 -0.02 0.00 8 1 -0.24 -0.43 -0.01 -0.20 0.01 0.01 0.02 0.15 0.00 9 6 0.02 -0.01 0.00 -0.03 0.00 0.00 0.04 -0.01 0.00 10 1 -0.15 0.04 0.01 0.08 -0.01 0.00 -0.13 0.05 0.01 11 6 0.01 0.00 0.02 -0.09 0.00 -0.05 -0.06 0.00 -0.01 12 1 -0.08 -0.03 -0.01 0.43 0.16 0.07 0.16 0.08 0.04 13 1 -0.10 -0.02 -0.07 0.38 0.18 0.21 0.16 0.14 0.04 14 1 -0.07 0.05 -0.07 0.40 -0.30 0.28 0.20 -0.15 0.07 15 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.04 -0.06 0.06 0.04 -0.06 0.05 -0.05 0.07 -0.05 18 8 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.03 0.05 19 8 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 -0.03 20 1 -0.15 -0.08 -0.04 0.30 0.19 0.08 -0.73 -0.45 -0.19 37 38 39 A A A Frequencies -- 1413.8705 1441.6726 1458.4738 Red. masses -- 1.2933 1.5713 1.1292 Frc consts -- 1.5233 1.9241 1.4152 IR Inten -- 9.1502 13.8320 65.7831 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.48 0.27 -0.04 -0.06 0.02 -0.02 0.01 -0.05 2 6 0.00 0.15 -0.03 0.00 0.02 0.00 0.01 -0.01 0.00 3 1 0.03 -0.53 -0.05 0.02 -0.05 0.00 -0.06 0.04 0.01 4 1 0.25 -0.46 0.15 0.04 -0.07 -0.01 0.00 0.01 0.01 5 6 -0.01 -0.04 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 6 1 0.00 0.11 0.02 0.00 0.03 0.00 0.11 -0.03 -0.03 7 6 0.01 0.00 0.00 -0.12 0.05 0.01 0.03 -0.01 -0.01 8 1 -0.05 0.02 0.00 0.46 -0.33 -0.08 -0.09 0.05 0.01 9 6 -0.02 0.01 0.00 0.16 -0.05 0.02 -0.02 0.01 0.00 10 1 0.07 -0.02 -0.01 -0.54 0.16 0.06 0.06 -0.02 -0.01 11 6 0.02 0.00 0.00 -0.07 0.00 0.02 0.01 0.00 0.00 12 1 -0.06 -0.02 -0.01 -0.06 0.03 0.02 0.03 0.00 0.00 13 1 -0.05 -0.05 -0.01 0.11 0.24 -0.12 -0.02 -0.04 0.02 14 1 -0.07 0.05 -0.02 0.16 -0.12 -0.17 -0.02 0.02 0.05 15 8 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.05 0.02 16 8 0.00 0.00 0.00 0.01 0.00 0.01 0.05 0.01 0.02 17 1 -0.02 0.02 -0.02 -0.10 0.14 -0.13 -0.46 0.64 -0.56 18 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 20 1 0.02 0.01 0.00 0.24 0.15 0.06 0.06 0.04 0.01 40 41 42 A A A Frequencies -- 1480.4577 1487.7135 1490.9496 Red. masses -- 1.0695 1.0980 1.0442 Frc consts -- 1.3811 1.4318 1.3676 IR Inten -- 5.9693 10.4127 4.0691 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.02 0.05 0.05 0.00 0.09 0.40 0.18 0.53 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.04 3 1 0.03 -0.04 -0.01 0.08 -0.05 -0.01 0.27 -0.40 -0.07 4 1 -0.03 0.04 0.01 -0.03 0.05 -0.02 -0.28 0.36 0.20 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 6 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.05 0.06 -0.03 7 6 0.00 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.01 0.06 -0.03 -0.01 0.01 0.00 0.00 9 6 -0.02 -0.01 -0.01 0.06 -0.02 -0.02 -0.01 0.00 0.00 10 1 0.01 0.01 -0.02 -0.20 0.07 0.00 0.01 -0.01 0.00 11 6 0.04 -0.06 0.01 -0.01 0.02 -0.05 0.00 0.00 0.01 12 1 -0.14 0.66 0.21 0.49 0.05 0.04 -0.06 -0.07 -0.03 13 1 -0.17 0.19 -0.53 -0.36 -0.41 0.19 0.06 0.04 0.02 14 1 0.02 -0.04 0.37 -0.29 0.17 0.48 0.03 -0.02 -0.10 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 0.01 -0.01 0.01 -0.03 0.04 -0.03 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 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1503.8091 2993.6082 3032.1148 Red. masses -- 1.0557 1.0509 1.0842 Frc consts -- 1.4066 5.5491 5.8729 IR Inten -- 4.8846 14.9140 16.8660 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.25 0.22 0.00 0.00 0.00 -0.01 0.01 0.01 2 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.63 0.22 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 4 1 0.13 0.07 -0.63 0.00 0.00 0.00 0.01 0.01 0.01 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.08 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.17 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 8 1 -0.04 -0.04 0.01 0.00 0.00 -0.02 0.13 -0.04 0.97 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 11 6 0.00 0.00 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 12 1 -0.03 -0.01 0.00 -0.04 -0.10 0.28 0.01 0.00 -0.02 13 1 0.02 0.02 -0.01 0.13 -0.19 -0.13 0.00 0.00 0.00 14 1 0.01 -0.01 -0.03 0.48 0.78 0.01 0.02 0.03 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 -0.01 0.02 -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 0.01 0.00 46 47 48 A A A Frequencies -- 3060.0279 3068.5679 3069.0432 Red. masses -- 1.0375 1.0838 1.0812 Frc consts -- 5.7240 6.0126 6.0003 IR Inten -- 11.2014 10.8920 23.1156 Atom AN X Y Z X Y Z X Y Z 1 1 0.41 -0.26 -0.23 0.10 -0.06 -0.05 0.04 -0.03 -0.02 2 6 -0.01 0.04 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 1 0.06 -0.02 0.68 0.00 0.00 0.01 0.00 0.00 0.01 4 1 -0.40 -0.21 -0.13 -0.10 -0.05 -0.03 -0.04 -0.02 -0.01 5 6 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 0.00 -0.03 6 1 -0.02 0.01 -0.14 0.15 -0.04 0.90 0.05 -0.01 0.30 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.01 0.02 0.00 0.15 0.01 0.00 0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.07 -0.04 12 1 0.00 0.00 -0.01 0.03 0.07 -0.25 -0.08 -0.22 0.72 13 1 0.00 0.00 0.00 -0.08 0.10 0.08 0.25 -0.29 -0.23 14 1 0.00 0.01 0.00 0.07 0.10 0.01 -0.19 -0.28 -0.02 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 -- 3118.1965 3136.6449 3153.8865 Red. masses -- 1.1006 1.1013 1.1029 Frc consts -- 6.3051 6.3839 6.4637 IR Inten -- 17.6973 16.4487 14.9646 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.51 0.33 0.26 0.38 -0.25 -0.21 2 6 0.00 0.00 0.00 0.02 -0.03 -0.08 -0.09 -0.01 -0.02 3 1 0.00 0.00 0.00 0.07 -0.03 0.69 0.00 -0.01 0.18 4 1 0.00 0.00 0.00 0.21 0.10 0.05 0.71 0.38 0.22 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 0.00 0.02 -0.01 0.12 0.01 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 0.01 0.00 0.02 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 -0.01 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.04 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.17 0.48 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.45 0.58 0.41 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.04 0.04 -0.02 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 0.00 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 -- 3179.2277 3754.4384 3813.2318 Red. masses -- 1.0874 1.0670 1.0685 Frc consts -- 6.4754 8.8615 9.1540 IR Inten -- 13.9193 85.0031 34.3431 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 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 0.01 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 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 0.07 0.98 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 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 -0.04 -0.04 -0.01 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.71 0.69 0.12 -0.01 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 0.02 -0.02 -0.05 20 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.39 0.37 0.84 ------------------- - 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 -- 884.135331464.435662179.95610 X 0.99985 -0.01666 0.00460 Y 0.01663 0.99984 0.00584 Z -0.00470 -0.00576 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09796 0.05914 0.03973 Rotational constants (GHZ): 2.04125 1.23238 0.82788 Zero-point vibrational energy 428844.3 (Joules/Mol) 102.49625 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 47.25 85.51 130.31 158.04 253.86 (Kelvin) 271.09 293.95 321.80 374.58 422.92 484.30 497.00 611.43 681.34 701.01 750.50 777.25 872.17 1278.30 1305.10 1369.29 1389.31 1433.31 1471.13 1485.10 1558.39 1617.32 1681.98 1691.70 1703.65 1840.17 1918.69 1942.17 1996.15 2021.26 2030.14 2034.24 2074.24 2098.42 2130.05 2140.49 2145.14 2163.64 4307.13 4362.53 4402.69 4414.98 4415.66 4486.38 4512.93 4537.73 4574.19 5401.79 5486.38 Zero-point correction= 0.163338 (Hartree/Particle) Thermal correction to Energy= 0.175047 Thermal correction to Enthalpy= 0.175991 Thermal correction to Gibbs Free Energy= 0.124784 Sum of electronic and zero-point Energies= -497.672541 Sum of electronic and thermal Energies= -497.660832 Sum of electronic and thermal Enthalpies= -497.659888 Sum of electronic and thermal Free Energies= -497.711095 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.843 40.658 107.773 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.425 Vibrational 108.066 34.696 36.357 Vibration 1 0.594 1.983 5.650 Vibration 2 0.597 1.974 4.476 Vibration 3 0.602 1.956 3.648 Vibration 4 0.606 1.941 3.272 Vibration 5 0.628 1.871 2.366 Vibration 6 0.633 1.856 2.243 Vibration 7 0.640 1.834 2.094 Vibration 8 0.649 1.805 1.929 Vibration 9 0.668 1.745 1.659 Vibration 10 0.689 1.685 1.451 Vibration 11 0.717 1.602 1.228 Vibration 12 0.724 1.585 1.187 Vibration 13 0.787 1.416 0.875 Vibration 14 0.830 1.309 0.728 Vibration 15 0.843 1.278 0.691 Vibration 16 0.877 1.202 0.606 Vibration 17 0.895 1.161 0.565 Vibration 18 0.965 1.019 0.439 Q Log10(Q) Ln(Q) Total Bot 0.401161D-57 -57.396682 -132.160744 Total V=0 0.541381D+18 17.733503 40.832900 Vib (Bot) 0.540568D-71 -71.267150 -164.098676 Vib (Bot) 1 0.630293D+01 0.799542 1.841014 Vib (Bot) 2 0.347491D+01 0.540943 1.245568 Vib (Bot) 3 0.226993D+01 0.356012 0.819748 Vib (Bot) 4 0.186460D+01 0.270585 0.623045 Vib (Bot) 5 0.113973D+01 0.056801 0.130789 Vib (Bot) 6 0.106283D+01 0.026464 0.060937 Vib (Bot) 7 0.974327D+00 -0.011295 -0.026008 Vib (Bot) 8 0.883004D+00 -0.054038 -0.124426 Vib (Bot) 9 0.745920D+00 -0.127308 -0.293137 Vib (Bot) 10 0.649169D+00 -0.187642 -0.432062 Vib (Bot) 11 0.552815D+00 -0.257420 -0.592731 Vib (Bot) 12 0.535691D+00 -0.271086 -0.624198 Vib (Bot) 13 0.411612D+00 -0.385511 -0.887673 Vib (Bot) 14 0.355117D+00 -0.449628 -1.035308 Vib (Bot) 15 0.341131D+00 -0.467079 -1.075488 Vib (Bot) 16 0.308984D+00 -0.510065 -1.174467 Vib (Bot) 17 0.293223D+00 -0.532802 -1.226822 Vib (Bot) 18 0.244755D+00 -0.611268 -1.407496 Vib (V=0) 0.729517D+04 3.863035 8.894968 Vib (V=0) 1 0.682273D+01 0.833958 1.920259 Vib (V=0) 2 0.401070D+01 0.603220 1.388965 Vib (V=0) 3 0.282434D+01 0.450918 1.038276 Vib (V=0) 4 0.243047D+01 0.385691 0.888085 Vib (V=0) 5 0.174458D+01 0.241691 0.556513 Vib (V=0) 6 0.167457D+01 0.223903 0.515555 Vib (V=0) 7 0.159513D+01 0.202797 0.466956 Vib (V=0) 8 0.151474D+01 0.180338 0.415243 Vib (V=0) 9 0.139800D+01 0.145506 0.335040 Vib (V=0) 10 0.131940D+01 0.120377 0.277179 Vib (V=0) 11 0.124539D+01 0.095305 0.219448 Vib (V=0) 12 0.123278D+01 0.090885 0.209271 Vib (V=0) 13 0.114763D+01 0.059802 0.137699 Vib (V=0) 14 0.111328D+01 0.046603 0.107308 Vib (V=0) 15 0.110529D+01 0.043474 0.100104 Vib (V=0) 16 0.108777D+01 0.036536 0.084128 Vib (V=0) 17 0.107964D+01 0.033278 0.076625 Vib (V=0) 18 0.105669D+01 0.023948 0.055143 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.601402D+06 5.779165 13.307019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001279 0.000001403 -0.000001335 2 6 -0.000002698 -0.000002174 -0.000000025 3 1 -0.000001680 0.000001796 0.000000312 4 1 -0.000000459 -0.000000319 -0.000000646 5 6 -0.000003763 0.000004787 0.000000590 6 1 0.000001150 0.000000921 -0.000000646 7 6 0.000004663 -0.000005360 0.000005932 8 1 -0.000000861 -0.000000241 0.000000163 9 6 -0.000001567 0.000001761 -0.000004310 10 1 0.000000771 -0.000002284 -0.000001189 11 6 -0.000001986 0.000001360 0.000001613 12 1 -0.000000241 -0.000000161 -0.000000232 13 1 -0.000000023 -0.000000141 -0.000001752 14 1 0.000000486 -0.000000785 -0.000000948 15 8 0.000007684 -0.000006235 -0.000005479 16 8 -0.000003506 0.000002599 0.000008948 17 1 0.000001442 -0.000001635 -0.000001303 18 8 0.000007328 0.000003945 -0.000002365 19 8 -0.000008285 -0.000001176 0.000002684 20 1 0.000002825 0.000001940 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008948 RMS 0.000003143 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007854 RMS 0.000002137 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 --- 0.00046 0.00076 0.00180 0.00416 0.00583 Eigenvalues --- 0.00754 0.00891 0.01386 0.03013 0.04042 Eigenvalues --- 0.04429 0.04469 0.04658 0.05481 0.05513 Eigenvalues --- 0.05678 0.06131 0.06627 0.07364 0.10976 Eigenvalues --- 0.11987 0.12399 0.12790 0.13204 0.13907 Eigenvalues --- 0.14749 0.15335 0.16890 0.18529 0.18944 Eigenvalues --- 0.19129 0.20333 0.22210 0.24339 0.28885 Eigenvalues --- 0.29052 0.30453 0.31387 0.31567 0.32512 Eigenvalues --- 0.33246 0.33830 0.33940 0.34133 0.34544 Eigenvalues --- 0.34646 0.35026 0.35409 0.35950 0.37732 Eigenvalues --- 0.41024 0.49101 0.50730 0.52140 Angle between quadratic step and forces= 81.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00071994 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.00000 0.00000 0.00000 0.00000 2.05801 R2 2.06071 0.00000 0.00000 0.00000 0.00000 2.06071 R3 2.05524 0.00000 0.00000 0.00000 0.00000 2.05524 R4 2.86722 0.00000 0.00000 0.00000 0.00000 2.86722 R5 2.06483 0.00000 0.00000 0.00000 0.00000 2.06482 R6 2.90603 0.00000 0.00000 -0.00002 -0.00002 2.90601 R7 2.68093 -0.00001 0.00000 -0.00002 -0.00002 2.68091 R8 2.07011 0.00000 0.00000 0.00000 0.00000 2.07011 R9 2.79940 0.00000 0.00000 -0.00003 -0.00003 2.79937 R10 2.73030 0.00000 0.00000 0.00007 0.00007 2.73037 R11 2.04774 0.00000 0.00000 0.00000 0.00000 2.04775 R12 2.79824 0.00000 0.00000 -0.00001 -0.00001 2.79823 R13 2.06363 0.00000 0.00000 0.00000 0.00000 2.06363 R14 2.05956 0.00000 0.00000 0.00000 0.00000 2.05956 R15 2.07461 0.00000 0.00000 -0.00001 -0.00001 2.07460 R16 2.68636 0.00000 0.00000 0.00002 0.00002 2.68638 R17 1.82810 0.00000 0.00000 0.00000 0.00000 1.82810 R18 2.68571 0.00000 0.00000 -0.00003 -0.00003 2.68568 R19 1.82069 0.00000 0.00000 0.00000 0.00000 1.82069 A1 1.89352 0.00000 0.00000 0.00000 0.00000 1.89353 A2 1.90351 0.00000 0.00000 0.00001 0.00001 1.90352 A3 1.92572 0.00000 0.00000 0.00001 0.00001 1.92574 A4 1.89483 0.00000 0.00000 0.00000 0.00000 1.89482 A5 1.92852 0.00000 0.00000 -0.00003 -0.00003 1.92849 A6 1.91716 0.00000 0.00000 0.00001 0.00001 1.91717 A7 1.93245 0.00000 0.00000 0.00001 0.00001 1.93245 A8 1.93372 0.00000 0.00000 0.00003 0.00003 1.93375 A9 1.85514 0.00000 0.00000 -0.00002 -0.00002 1.85512 A10 1.91177 0.00000 0.00000 -0.00001 -0.00001 1.91176 A11 1.89091 0.00000 0.00000 0.00000 0.00000 1.89090 A12 1.93896 0.00000 0.00000 0.00000 0.00000 1.93895 A13 1.88885 0.00000 0.00000 0.00002 0.00002 1.88887 A14 1.97180 0.00000 0.00000 0.00002 0.00002 1.97182 A15 1.83507 0.00000 0.00000 -0.00002 -0.00002 1.83505 A16 1.93840 0.00000 0.00000 0.00001 0.00001 1.93841 A17 1.87583 0.00000 0.00000 -0.00004 -0.00004 1.87579 A18 1.94832 0.00000 0.00000 0.00001 0.00001 1.94833 A19 2.03751 0.00000 0.00000 0.00002 0.00002 2.03754 A20 2.14155 0.00000 0.00000 0.00000 0.00000 2.14155 A21 2.08637 0.00000 0.00000 -0.00005 -0.00005 2.08633 A22 1.94639 0.00000 0.00000 -0.00001 -0.00001 1.94639 A23 1.95205 0.00000 0.00000 0.00000 0.00000 1.95205 A24 1.93400 0.00000 0.00000 0.00001 0.00001 1.93401 A25 1.89447 0.00000 0.00000 0.00001 0.00001 1.89448 A26 1.86141 0.00000 0.00000 -0.00001 -0.00001 1.86140 A27 1.87159 0.00000 0.00000 0.00000 0.00000 1.87160 A28 1.91346 -0.00001 0.00000 -0.00002 -0.00002 1.91345 A29 1.77792 -0.00001 0.00000 -0.00004 -0.00004 1.77788 A30 1.89286 0.00001 0.00000 0.00005 0.00005 1.89291 A31 1.77629 0.00001 0.00000 0.00004 0.00004 1.77633 D1 -1.11369 0.00000 0.00000 -0.00020 -0.00020 -1.11389 D2 1.01111 0.00000 0.00000 -0.00019 -0.00019 1.01093 D3 3.11950 0.00000 0.00000 -0.00019 -0.00019 3.11932 D4 3.07553 0.00000 0.00000 -0.00019 -0.00019 3.07533 D5 -1.08286 0.00000 0.00000 -0.00018 -0.00018 -1.08304 D6 1.02553 0.00000 0.00000 -0.00018 -0.00018 1.02535 D7 0.98542 0.00000 0.00000 -0.00017 -0.00017 0.98525 D8 3.11022 0.00000 0.00000 -0.00016 -0.00016 3.11006 D9 -1.06457 0.00000 0.00000 -0.00016 -0.00016 -1.06473 D10 1.00854 0.00000 0.00000 -0.00002 -0.00002 1.00852 D11 -1.14527 0.00000 0.00000 -0.00006 -0.00006 -1.14533 D12 3.00909 0.00000 0.00000 -0.00007 -0.00007 3.00902 D13 -3.13776 0.00000 0.00000 0.00000 0.00000 -3.13776 D14 0.99162 0.00000 0.00000 -0.00004 -0.00004 0.99158 D15 -1.13721 0.00000 0.00000 -0.00005 -0.00005 -1.13726 D16 -1.04941 0.00000 0.00000 -0.00001 -0.00001 -1.04943 D17 3.07996 0.00000 0.00000 -0.00005 -0.00005 3.07991 D18 0.95114 0.00000 0.00000 -0.00006 -0.00006 0.95107 D19 2.65751 0.00000 0.00000 -0.00014 -0.00014 2.65737 D20 0.58008 0.00000 0.00000 -0.00014 -0.00014 0.57995 D21 -1.52066 0.00000 0.00000 -0.00012 -0.00012 -1.52077 D22 -0.92968 0.00000 0.00000 0.00115 0.00115 -0.92853 D23 2.41446 0.00000 0.00000 0.00127 0.00127 2.41573 D24 -3.05584 0.00000 0.00000 0.00110 0.00110 -3.05474 D25 0.28829 0.00000 0.00000 0.00122 0.00122 0.28952 D26 1.13420 0.00000 0.00000 0.00114 0.00114 1.13534 D27 -1.80485 0.00000 0.00000 0.00126 0.00126 -1.80359 D28 -2.97479 0.00000 0.00000 0.00012 0.00012 -2.97467 D29 -0.96520 0.00000 0.00000 0.00012 0.00012 -0.96509 D30 1.16440 0.00000 0.00000 0.00011 0.00011 1.16450 D31 -0.63589 0.00000 0.00000 0.00004 0.00004 -0.63585 D32 -2.76105 0.00000 0.00000 0.00004 0.00004 -2.76102 D33 1.43484 0.00000 0.00000 0.00003 0.00003 1.43487 D34 2.71369 0.00000 0.00000 0.00016 0.00016 2.71384 D35 0.58852 0.00000 0.00000 0.00015 0.00015 0.58868 D36 -1.49877 0.00000 0.00000 0.00015 0.00015 -1.49862 D37 1.27472 0.00000 0.00000 0.00013 0.00013 1.27485 D38 1.73608 0.00000 0.00000 -0.00016 -0.00016 1.73591 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 19:18:40 2017.