Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224578/Gau-134650.inp" -scrdir="/scratch/7224578/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 134675. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r024.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 1.28582 -2.71912 0.19315 6 1.84563 -1.79012 0.03681 1 2.40471 -1.57138 0.95293 1 2.55675 -1.95443 -0.78048 6 0.88892 -0.65047 -0.3129 1 0.32626 -0.91121 -1.21901 6 -0.08377 -0.33061 0.83099 1 0.46908 0.1553 1.64364 1 -0.46444 -1.27843 1.22935 6 -1.29931 0.53723 0.48844 1 -1.94867 0.59103 1.36847 6 -1.03233 1.92768 -0.06834 1 -0.498 1.8846 -1.01994 1 -0.40811 2.48831 0.63534 1 -1.97489 2.46743 -0.20777 8 1.59411 0.51618 -0.78336 8 2.37859 1.06453 0.32249 1 3.27552 0.97899 -0.04657 8 -2.11524 -0.14699 -0.54433 8 -2.72481 -1.22038 -0.0697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0958 estimate D2E/DX2 ! ! R2 R(2,3) 1.0953 estimate D2E/DX2 ! ! R3 R(2,4) 1.0957 estimate D2E/DX2 ! ! R4 R(2,5) 1.5285 estimate D2E/DX2 ! ! R5 R(5,6) 1.098 estimate D2E/DX2 ! ! R6 R(5,7) 1.5352 estimate D2E/DX2 ! ! R7 R(5,16) 1.4421 estimate D2E/DX2 ! ! R8 R(7,8) 1.0964 estimate D2E/DX2 ! ! R9 R(7,9) 1.0963 estimate D2E/DX2 ! ! R10 R(7,10) 1.5323 estimate D2E/DX2 ! ! R11 R(10,11) 1.095 estimate D2E/DX2 ! ! R12 R(10,12) 1.5214 estimate D2E/DX2 ! ! R13 R(10,19) 1.4834 estimate D2E/DX2 ! ! R14 R(12,13) 1.0922 estimate D2E/DX2 ! ! R15 R(12,14) 1.095 estimate D2E/DX2 ! ! R16 R(12,15) 1.0951 estimate D2E/DX2 ! ! R17 R(16,17) 1.4625 estimate D2E/DX2 ! ! R18 R(17,18) 0.9737 estimate D2E/DX2 ! ! R19 R(19,20) 1.3225 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1026 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.109 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1804 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.8165 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2194 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3258 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.4194 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.4224 estimate D2E/DX2 ! ! A9 A(2,5,16) 111.8229 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.8578 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.9901 estimate D2E/DX2 ! ! A12 A(7,5,16) 112.6031 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.9727 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.0954 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.0021 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.7925 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3417 estimate D2E/DX2 ! ! A18 A(9,7,10) 107.1831 estimate D2E/DX2 ! ! A19 A(7,10,11) 108.5774 estimate D2E/DX2 ! ! A20 A(7,10,12) 117.4015 estimate D2E/DX2 ! ! A21 A(7,10,19) 109.3136 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.688 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8333 estimate D2E/DX2 ! ! A24 A(12,10,19) 105.2647 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.6327 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.4369 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.2443 estimate D2E/DX2 ! ! A28 A(13,12,14) 107.5289 estimate D2E/DX2 ! ! A29 A(13,12,15) 109.2446 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.6705 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.5988 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.0534 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.2113 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -58.6873 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.6635 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -168.5221 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -178.5432 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.1924 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 71.622 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 60.6067 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.0426 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -49.2281 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 71.4052 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -44.3 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -165.3196 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -166.4922 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 77.8026 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -43.217 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -55.9956 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -171.7008 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 67.2796 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.7208 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 177.5451 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 60.9969 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 174.1346 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -59.4221 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 60.3077 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -62.2675 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 64.1758 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -176.0944 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 52.637 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 179.0803 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -61.1899 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 62.1671 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.7496 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -176.2195 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -172.4289 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 68.6545 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -50.8155 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -59.6784 estimate D2E/DX2 ! ! D38 D(19,10,12,14) -178.5951 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 61.935 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 69.9664 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -46.2674 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -163.0815 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 118.6449 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.285824 -2.719124 0.193152 2 6 0 1.845628 -1.790120 0.036806 3 1 0 2.404708 -1.571381 0.952930 4 1 0 2.556748 -1.954425 -0.780480 5 6 0 0.888917 -0.650467 -0.312898 6 1 0 0.326260 -0.911213 -1.219010 7 6 0 -0.083771 -0.330613 0.830993 8 1 0 0.469075 0.155295 1.643644 9 1 0 -0.464439 -1.278434 1.229347 10 6 0 -1.299305 0.537226 0.488437 11 1 0 -1.948667 0.591029 1.368472 12 6 0 -1.032333 1.927675 -0.068342 13 1 0 -0.497995 1.884595 -1.019940 14 1 0 -0.408108 2.488308 0.635336 15 1 0 -1.974894 2.467425 -0.207770 16 8 0 1.594110 0.516179 -0.783356 17 8 0 2.378590 1.064532 0.322494 18 1 0 3.275522 0.978987 -0.046572 19 8 0 -2.115245 -0.146993 -0.544329 20 8 0 -2.724810 -1.220378 -0.069695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095844 0.000000 3 H 1.773831 1.095308 0.000000 4 H 1.774252 1.095739 1.781726 0.000000 5 C 2.166325 1.528528 2.178996 2.168087 0.000000 6 H 2.486666 2.158247 3.077839 2.501135 1.098003 7 C 2.826237 2.546267 2.783326 3.493702 1.535225 8 H 3.321640 2.874277 2.684245 3.832189 2.157215 9 H 2.492531 2.649601 2.897280 3.691062 2.145795 10 C 4.168201 3.938415 4.287387 4.763152 2.615544 11 H 4.774979 4.673316 4.878582 5.603222 3.524230 12 C 5.199517 4.702735 5.009954 5.334730 3.224566 13 H 5.084076 4.484731 4.925614 4.911911 2.974890 14 H 5.493840 4.872629 4.949129 5.525648 3.526093 15 H 6.139488 5.725635 6.069604 6.357400 4.234822 16 O 3.393493 2.460679 2.833666 2.651521 1.442113 17 O 3.940421 2.917997 2.710382 3.219067 2.358828 18 H 4.206232 3.117612 2.874317 3.108080 2.902057 19 O 4.327471 4.327366 4.969974 5.014987 3.054838 20 O 4.289582 4.607044 5.242225 5.379488 3.666465 6 7 8 9 10 6 H 0.000000 7 C 2.169731 0.000000 8 H 3.058206 1.096425 0.000000 9 H 2.598944 1.096339 1.760304 0.000000 10 C 2.766914 1.532322 2.146519 2.131331 0.000000 11 H 3.758602 2.148522 2.472056 2.391063 1.095001 12 C 3.350984 2.609298 2.885559 3.505087 1.521389 13 H 2.921569 2.916279 3.319696 3.881388 2.175477 14 H 3.941401 2.844256 2.688696 3.813708 2.150008 15 H 4.211070 3.533326 3.840138 4.286985 2.160276 16 O 1.958235 2.477592 2.699309 3.392526 3.160657 17 O 3.239114 2.875452 2.493671 3.794033 3.719207 18 H 3.693997 3.710798 3.378083 4.550959 4.627141 19 O 2.645784 2.460104 3.399605 2.674181 1.483415 20 O 3.274986 2.928824 3.876714 2.607711 2.330826 11 12 13 14 15 11 H 0.000000 12 C 2.165808 0.000000 13 H 3.079330 1.092205 0.000000 14 H 2.551564 1.095047 1.764224 0.000000 15 H 2.450732 1.095076 1.783407 1.779349 0.000000 16 O 4.145749 3.066230 2.511063 3.148151 4.108096 17 O 4.476989 3.540080 3.278624 3.144947 4.604575 18 H 5.426326 4.411133 4.000875 4.038834 5.459698 19 O 2.056996 2.388202 2.639896 3.354212 2.639726 20 O 2.439655 3.574174 3.937325 4.429281 3.765811 16 17 18 19 20 16 O 0.000000 17 O 1.462533 0.000000 18 H 1.893195 0.973660 0.000000 19 O 3.775744 4.734314 5.529553 0.000000 20 O 4.709354 5.605294 6.390753 1.322498 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 1.285824 -2.719124 0.193152 2 6 0 1.845628 -1.790120 0.036806 3 1 0 2.404708 -1.571381 0.952930 4 1 0 2.556748 -1.954425 -0.780480 5 6 0 0.888917 -0.650467 -0.312898 6 1 0 0.326260 -0.911213 -1.219010 7 6 0 -0.083771 -0.330613 0.830993 8 1 0 0.469075 0.155295 1.643644 9 1 0 -0.464439 -1.278434 1.229347 10 6 0 -1.299305 0.537226 0.488437 11 1 0 -1.948667 0.591029 1.368472 12 6 0 -1.032333 1.927675 -0.068342 13 1 0 -0.497995 1.884595 -1.019940 14 1 0 -0.408108 2.488308 0.635336 15 1 0 -1.974894 2.467425 -0.207770 16 8 0 1.594110 0.516179 -0.783356 17 8 0 2.378590 1.064532 0.322494 18 1 0 3.275522 0.978987 -0.046572 19 8 0 -2.115245 -0.146993 -0.544329 20 8 0 -2.724810 -1.220378 -0.069695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3914253 1.0556459 0.8265671 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 499.1029110836 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 = 499.0905366026 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.21D-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) = -497.863178800 A.U. after 20 cycles NFock= 20 Conv=0.22D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36743 -19.32160 -19.31973 -19.31799 -10.35933 Alpha occ. eigenvalues -- -10.35550 -10.29945 -10.28758 -10.28518 -1.28781 Alpha occ. eigenvalues -- -1.22458 -1.02695 -0.98541 -0.88684 -0.84809 Alpha occ. eigenvalues -- -0.79934 -0.72017 -0.68501 -0.61879 -0.61593 Alpha occ. eigenvalues -- -0.58944 -0.58319 -0.56647 -0.55105 -0.52934 Alpha occ. eigenvalues -- -0.51736 -0.48712 -0.48207 -0.47732 -0.47424 Alpha occ. eigenvalues -- -0.44930 -0.44252 -0.43142 -0.40077 -0.36788 Alpha occ. eigenvalues -- -0.36526 -0.35654 Alpha virt. eigenvalues -- 0.02639 0.03478 0.03934 0.04095 0.05332 Alpha virt. eigenvalues -- 0.05600 0.05821 0.06105 0.06627 0.07821 Alpha virt. eigenvalues -- 0.08177 0.08481 0.10620 0.10942 0.11202 Alpha virt. eigenvalues -- 0.11376 0.12028 0.12241 0.12709 0.12870 Alpha virt. eigenvalues -- 0.13484 0.13967 0.14554 0.14949 0.15318 Alpha virt. eigenvalues -- 0.15600 0.15752 0.16047 0.16131 0.17344 Alpha virt. eigenvalues -- 0.18149 0.19042 0.19142 0.19790 0.20319 Alpha virt. eigenvalues -- 0.20955 0.21567 0.22122 0.22257 0.22754 Alpha virt. eigenvalues -- 0.23203 0.24099 0.24935 0.25230 0.25416 Alpha virt. eigenvalues -- 0.26020 0.26575 0.26703 0.27168 0.27775 Alpha virt. eigenvalues -- 0.28361 0.28998 0.29603 0.29971 0.30589 Alpha virt. eigenvalues -- 0.30799 0.31374 0.32036 0.32164 0.32759 Alpha virt. eigenvalues -- 0.32953 0.34044 0.34258 0.34839 0.35600 Alpha virt. eigenvalues -- 0.36401 0.36640 0.36803 0.37225 0.37590 Alpha virt. eigenvalues -- 0.38171 0.38531 0.39115 0.39635 0.40442 Alpha virt. eigenvalues -- 0.40895 0.40980 0.41644 0.41762 0.42255 Alpha virt. eigenvalues -- 0.42598 0.43005 0.43677 0.44105 0.44749 Alpha virt. eigenvalues -- 0.45087 0.45466 0.46571 0.46707 0.46950 Alpha virt. eigenvalues -- 0.47630 0.48011 0.48908 0.49264 0.50062 Alpha virt. eigenvalues -- 0.50643 0.50978 0.51993 0.52427 0.52973 Alpha virt. eigenvalues -- 0.53272 0.54014 0.54325 0.54501 0.55150 Alpha virt. eigenvalues -- 0.56200 0.56259 0.56862 0.57591 0.58533 Alpha virt. eigenvalues -- 0.58941 0.59245 0.59868 0.60200 0.61271 Alpha virt. eigenvalues -- 0.61743 0.62323 0.63188 0.63912 0.64714 Alpha virt. eigenvalues -- 0.64898 0.65789 0.66952 0.67909 0.69290 Alpha virt. eigenvalues -- 0.70914 0.71382 0.72792 0.73318 0.73557 Alpha virt. eigenvalues -- 0.73999 0.75591 0.75942 0.76434 0.76721 Alpha virt. eigenvalues -- 0.77154 0.77639 0.78644 0.78954 0.79647 Alpha virt. eigenvalues -- 0.80130 0.80540 0.81500 0.81880 0.82333 Alpha virt. eigenvalues -- 0.83221 0.83998 0.84589 0.85018 0.85720 Alpha virt. eigenvalues -- 0.86399 0.86478 0.87168 0.87674 0.88418 Alpha virt. eigenvalues -- 0.89221 0.89682 0.90395 0.90720 0.92110 Alpha virt. eigenvalues -- 0.92577 0.93314 0.94062 0.94690 0.95149 Alpha virt. eigenvalues -- 0.96276 0.96512 0.97139 0.97835 0.98125 Alpha virt. eigenvalues -- 0.98739 0.99066 0.99510 1.00549 1.01119 Alpha virt. eigenvalues -- 1.01817 1.02066 1.02918 1.03605 1.04018 Alpha virt. eigenvalues -- 1.04565 1.04723 1.06140 1.06880 1.07957 Alpha virt. eigenvalues -- 1.08673 1.09389 1.10041 1.10558 1.10925 Alpha virt. eigenvalues -- 1.11640 1.12240 1.12718 1.13265 1.14800 Alpha virt. eigenvalues -- 1.15030 1.15508 1.16781 1.17203 1.18549 Alpha virt. eigenvalues -- 1.19094 1.19236 1.19793 1.21208 1.21402 Alpha virt. eigenvalues -- 1.22202 1.22989 1.23473 1.24755 1.25735 Alpha virt. eigenvalues -- 1.26759 1.26827 1.27500 1.28265 1.29853 Alpha virt. eigenvalues -- 1.30916 1.31478 1.32456 1.33420 1.33683 Alpha virt. eigenvalues -- 1.34713 1.35260 1.36316 1.36948 1.37410 Alpha virt. eigenvalues -- 1.38535 1.39214 1.41116 1.41195 1.42733 Alpha virt. eigenvalues -- 1.43867 1.44158 1.45191 1.45950 1.46258 Alpha virt. eigenvalues -- 1.47618 1.47832 1.49311 1.49890 1.50137 Alpha virt. eigenvalues -- 1.51452 1.52369 1.52804 1.53230 1.53741 Alpha virt. eigenvalues -- 1.54281 1.54870 1.55450 1.57278 1.57548 Alpha virt. eigenvalues -- 1.58309 1.59544 1.60468 1.61123 1.61644 Alpha virt. eigenvalues -- 1.62387 1.62825 1.63574 1.64148 1.64855 Alpha virt. eigenvalues -- 1.65664 1.66249 1.67030 1.67621 1.68935 Alpha virt. eigenvalues -- 1.69322 1.69991 1.70585 1.72022 1.73028 Alpha virt. eigenvalues -- 1.73450 1.73955 1.74861 1.76017 1.76872 Alpha virt. eigenvalues -- 1.77615 1.78770 1.79641 1.80514 1.81061 Alpha virt. eigenvalues -- 1.82016 1.83495 1.84173 1.84920 1.85094 Alpha virt. eigenvalues -- 1.86201 1.86300 1.87141 1.88075 1.88926 Alpha virt. eigenvalues -- 1.89765 1.90191 1.91658 1.93234 1.94028 Alpha virt. eigenvalues -- 1.94218 1.95630 1.96749 1.98361 1.99062 Alpha virt. eigenvalues -- 1.99772 2.01879 2.03001 2.04574 2.05457 Alpha virt. eigenvalues -- 2.05781 2.06811 2.08195 2.09286 2.09523 Alpha virt. eigenvalues -- 2.10009 2.11207 2.12228 2.13363 2.14404 Alpha virt. eigenvalues -- 2.15176 2.15423 2.15560 2.17544 2.18579 Alpha virt. eigenvalues -- 2.18748 2.20960 2.21878 2.23563 2.24424 Alpha virt. eigenvalues -- 2.24611 2.26150 2.26793 2.27715 2.28795 Alpha virt. eigenvalues -- 2.30571 2.31113 2.31702 2.32290 2.34966 Alpha virt. eigenvalues -- 2.37226 2.37663 2.39290 2.40848 2.40939 Alpha virt. eigenvalues -- 2.42891 2.43139 2.43893 2.46214 2.46792 Alpha virt. eigenvalues -- 2.48987 2.50141 2.51701 2.53442 2.54865 Alpha virt. eigenvalues -- 2.57386 2.58631 2.59416 2.61462 2.63827 Alpha virt. eigenvalues -- 2.64896 2.67285 2.68492 2.69500 2.71962 Alpha virt. eigenvalues -- 2.74111 2.75890 2.77440 2.78420 2.79085 Alpha virt. eigenvalues -- 2.82489 2.83351 2.84122 2.85364 2.87002 Alpha virt. eigenvalues -- 2.89534 2.91863 2.94393 2.97806 2.98724 Alpha virt. eigenvalues -- 3.00083 3.01679 3.03505 3.05617 3.08154 Alpha virt. eigenvalues -- 3.11530 3.12834 3.16509 3.17884 3.19338 Alpha virt. eigenvalues -- 3.20847 3.22986 3.24265 3.26289 3.26960 Alpha virt. eigenvalues -- 3.28612 3.29535 3.29971 3.32966 3.34972 Alpha virt. eigenvalues -- 3.36758 3.39762 3.40969 3.43064 3.43664 Alpha virt. eigenvalues -- 3.44353 3.44873 3.45823 3.47401 3.48217 Alpha virt. eigenvalues -- 3.49870 3.50680 3.52651 3.53479 3.53913 Alpha virt. eigenvalues -- 3.54520 3.57544 3.59710 3.61170 3.61295 Alpha virt. eigenvalues -- 3.62199 3.63468 3.64677 3.66171 3.67328 Alpha virt. eigenvalues -- 3.70159 3.71222 3.71328 3.72613 3.72713 Alpha virt. eigenvalues -- 3.73802 3.75569 3.76831 3.78238 3.78821 Alpha virt. eigenvalues -- 3.79865 3.82598 3.83556 3.85247 3.86072 Alpha virt. eigenvalues -- 3.87204 3.89365 3.91016 3.92688 3.93808 Alpha virt. eigenvalues -- 3.96210 3.96323 3.98019 3.99330 4.00192 Alpha virt. eigenvalues -- 4.01146 4.01367 4.02194 4.03860 4.05862 Alpha virt. eigenvalues -- 4.07131 4.07845 4.08909 4.09502 4.11279 Alpha virt. eigenvalues -- 4.12587 4.12900 4.14389 4.15183 4.15711 Alpha virt. eigenvalues -- 4.19034 4.19762 4.22926 4.24267 4.25496 Alpha virt. eigenvalues -- 4.26224 4.28083 4.30532 4.32577 4.35072 Alpha virt. eigenvalues -- 4.36160 4.37321 4.38697 4.39468 4.42263 Alpha virt. eigenvalues -- 4.43124 4.44982 4.45956 4.47124 4.47896 Alpha virt. eigenvalues -- 4.49535 4.50185 4.51150 4.52805 4.56032 Alpha virt. eigenvalues -- 4.56330 4.58087 4.59857 4.60047 4.62534 Alpha virt. eigenvalues -- 4.62971 4.63586 4.67304 4.68533 4.69203 Alpha virt. eigenvalues -- 4.71455 4.72514 4.73817 4.75164 4.77615 Alpha virt. eigenvalues -- 4.79322 4.81031 4.83476 4.85544 4.86673 Alpha virt. eigenvalues -- 4.88802 4.91668 4.93955 4.95096 4.96154 Alpha virt. eigenvalues -- 4.98568 4.99355 5.00154 5.01871 5.03762 Alpha virt. eigenvalues -- 5.05342 5.06371 5.07763 5.09101 5.09808 Alpha virt. eigenvalues -- 5.11940 5.14505 5.15142 5.16045 5.18599 Alpha virt. eigenvalues -- 5.19960 5.20538 5.21664 5.24139 5.25755 Alpha virt. eigenvalues -- 5.27047 5.28329 5.31297 5.32228 5.34967 Alpha virt. eigenvalues -- 5.37150 5.38550 5.39832 5.42318 5.45722 Alpha virt. eigenvalues -- 5.48190 5.50592 5.53040 5.54417 5.55665 Alpha virt. eigenvalues -- 5.58499 5.61605 5.64700 5.66450 5.67095 Alpha virt. eigenvalues -- 5.76154 5.79170 5.81051 5.82961 5.85798 Alpha virt. eigenvalues -- 5.88437 5.88822 5.92751 5.94052 5.95918 Alpha virt. eigenvalues -- 5.97804 6.00676 6.01798 6.05197 6.10134 Alpha virt. eigenvalues -- 6.16702 6.20450 6.21225 6.26600 6.28670 Alpha virt. eigenvalues -- 6.29377 6.33629 6.35147 6.40154 6.42042 Alpha virt. eigenvalues -- 6.43670 6.48153 6.49350 6.51794 6.54986 Alpha virt. eigenvalues -- 6.55310 6.59720 6.60545 6.62430 6.64850 Alpha virt. eigenvalues -- 6.67351 6.69043 6.71977 6.73953 6.77052 Alpha virt. eigenvalues -- 6.78318 6.79723 6.80931 6.84513 6.87771 Alpha virt. eigenvalues -- 6.89546 6.94292 6.95751 6.97684 6.98929 Alpha virt. eigenvalues -- 7.02361 7.06006 7.09593 7.11830 7.15129 Alpha virt. eigenvalues -- 7.16016 7.20478 7.25128 7.26931 7.31607 Alpha virt. eigenvalues -- 7.34971 7.44099 7.48321 7.52607 7.70105 Alpha virt. eigenvalues -- 7.78220 7.83217 7.91868 8.12184 8.27618 Alpha virt. eigenvalues -- 8.31877 13.25707 14.83775 14.99125 15.61392 Alpha virt. eigenvalues -- 17.23272 17.40704 17.54476 18.19551 19.02410 Beta occ. eigenvalues -- -19.35859 -19.31972 -19.31799 -19.30470 -10.35967 Beta occ. eigenvalues -- -10.35550 -10.29922 -10.28758 -10.28517 -1.25902 Beta occ. eigenvalues -- -1.22457 -1.02671 -0.95877 -0.87929 -0.83849 Beta occ. eigenvalues -- -0.79860 -0.71821 -0.68105 -0.61273 -0.60315 Beta occ. eigenvalues -- -0.58023 -0.57612 -0.55338 -0.53806 -0.52425 Beta occ. eigenvalues -- -0.49546 -0.48448 -0.47699 -0.47438 -0.46600 Beta occ. eigenvalues -- -0.44714 -0.43705 -0.42195 -0.40025 -0.35774 Beta occ. eigenvalues -- -0.34712 Beta virt. eigenvalues -- -0.03303 0.02645 0.03524 0.03942 0.04118 Beta virt. eigenvalues -- 0.05367 0.05645 0.05842 0.06126 0.06628 Beta virt. eigenvalues -- 0.07842 0.08185 0.08494 0.10639 0.11043 Beta virt. eigenvalues -- 0.11252 0.11394 0.12093 0.12273 0.12826 Beta virt. eigenvalues -- 0.12919 0.13571 0.14049 0.14641 0.14996 Beta virt. eigenvalues -- 0.15385 0.15643 0.15867 0.16145 0.16181 Beta virt. eigenvalues -- 0.17382 0.18238 0.19091 0.19301 0.19912 Beta virt. eigenvalues -- 0.20422 0.21079 0.21651 0.22297 0.22752 Beta virt. eigenvalues -- 0.22803 0.23360 0.24187 0.24975 0.25260 Beta virt. eigenvalues -- 0.25472 0.26265 0.26671 0.26861 0.27408 Beta virt. eigenvalues -- 0.28045 0.28391 0.29104 0.29723 0.29976 Beta virt. eigenvalues -- 0.30643 0.30831 0.31406 0.32062 0.32181 Beta virt. eigenvalues -- 0.32804 0.33008 0.34078 0.34317 0.34876 Beta virt. eigenvalues -- 0.35663 0.36423 0.36638 0.36813 0.37252 Beta virt. eigenvalues -- 0.37617 0.38196 0.38533 0.39142 0.39660 Beta virt. eigenvalues -- 0.40490 0.40946 0.41008 0.41693 0.41781 Beta virt. eigenvalues -- 0.42260 0.42640 0.43045 0.43688 0.44122 Beta virt. eigenvalues -- 0.44806 0.45117 0.45474 0.46615 0.46728 Beta virt. eigenvalues -- 0.46979 0.47694 0.48038 0.48927 0.49309 Beta virt. eigenvalues -- 0.50102 0.50673 0.51011 0.52034 0.52501 Beta virt. eigenvalues -- 0.53003 0.53307 0.54036 0.54336 0.54555 Beta virt. eigenvalues -- 0.55166 0.56231 0.56299 0.56903 0.57610 Beta virt. eigenvalues -- 0.58590 0.58965 0.59237 0.59912 0.60268 Beta virt. eigenvalues -- 0.61361 0.61765 0.62351 0.63216 0.64003 Beta virt. eigenvalues -- 0.64724 0.64942 0.65872 0.66993 0.67937 Beta virt. eigenvalues -- 0.69351 0.71009 0.71407 0.72835 0.73412 Beta virt. eigenvalues -- 0.73772 0.74302 0.75632 0.76024 0.76522 Beta virt. eigenvalues -- 0.76792 0.77214 0.77721 0.78741 0.79003 Beta virt. eigenvalues -- 0.79744 0.80271 0.80615 0.81543 0.81908 Beta virt. eigenvalues -- 0.82471 0.83614 0.84051 0.84659 0.85091 Beta virt. eigenvalues -- 0.85767 0.86515 0.86543 0.87269 0.87728 Beta virt. eigenvalues -- 0.88480 0.89314 0.89751 0.90505 0.90738 Beta virt. eigenvalues -- 0.92209 0.92638 0.93337 0.94101 0.94714 Beta virt. eigenvalues -- 0.95272 0.96435 0.96609 0.97187 0.97882 Beta virt. eigenvalues -- 0.98161 0.98773 0.99115 0.99578 1.00615 Beta virt. eigenvalues -- 1.01220 1.01853 1.02217 1.03009 1.03648 Beta virt. eigenvalues -- 1.04086 1.04649 1.04877 1.06187 1.06959 Beta virt. eigenvalues -- 1.08045 1.08748 1.09455 1.10066 1.10595 Beta virt. eigenvalues -- 1.10957 1.11657 1.12286 1.12828 1.13366 Beta virt. eigenvalues -- 1.14875 1.15045 1.15548 1.16790 1.17220 Beta virt. eigenvalues -- 1.18623 1.19258 1.19316 1.19826 1.21287 Beta virt. eigenvalues -- 1.21463 1.22373 1.23012 1.23495 1.24789 Beta virt. eigenvalues -- 1.25798 1.26782 1.26859 1.27518 1.28286 Beta virt. eigenvalues -- 1.29955 1.30957 1.31494 1.32467 1.33515 Beta virt. eigenvalues -- 1.33782 1.34736 1.35340 1.36413 1.36999 Beta virt. eigenvalues -- 1.37454 1.38581 1.39312 1.41174 1.41423 Beta virt. eigenvalues -- 1.42803 1.43925 1.44360 1.45352 1.46004 Beta virt. eigenvalues -- 1.46292 1.47714 1.47964 1.49391 1.50020 Beta virt. eigenvalues -- 1.50199 1.51493 1.52411 1.52880 1.53365 Beta virt. eigenvalues -- 1.53773 1.54342 1.54954 1.55567 1.57335 Beta virt. eigenvalues -- 1.57619 1.58349 1.59593 1.60531 1.61182 Beta virt. eigenvalues -- 1.61699 1.62423 1.62903 1.63636 1.64189 Beta virt. eigenvalues -- 1.64973 1.65753 1.66293 1.67092 1.67679 Beta virt. eigenvalues -- 1.68999 1.69349 1.70047 1.70720 1.72047 Beta virt. eigenvalues -- 1.73090 1.73519 1.74022 1.75022 1.76091 Beta virt. eigenvalues -- 1.76932 1.77678 1.78798 1.79693 1.80591 Beta virt. eigenvalues -- 1.81150 1.82039 1.83586 1.84222 1.84984 Beta virt. eigenvalues -- 1.85169 1.86285 1.86391 1.87231 1.88137 Beta virt. eigenvalues -- 1.88988 1.89927 1.90274 1.91763 1.93293 Beta virt. eigenvalues -- 1.94105 1.94332 1.95774 1.96839 1.98645 Beta virt. eigenvalues -- 1.99150 2.00139 2.02030 2.03159 2.04878 Beta virt. eigenvalues -- 2.05644 2.06109 2.06951 2.08308 2.09466 Beta virt. eigenvalues -- 2.09639 2.10720 2.11711 2.12881 2.13823 Beta virt. eigenvalues -- 2.14521 2.15441 2.15524 2.16336 2.17823 Beta virt. eigenvalues -- 2.18839 2.19065 2.21281 2.22112 2.24083 Beta virt. eigenvalues -- 2.24562 2.25169 2.26652 2.26984 2.28065 Beta virt. eigenvalues -- 2.28972 2.30646 2.31226 2.31808 2.32603 Beta virt. eigenvalues -- 2.35673 2.37380 2.37959 2.39444 2.41025 Beta virt. eigenvalues -- 2.41130 2.43140 2.43361 2.44309 2.46542 Beta virt. eigenvalues -- 2.46918 2.49125 2.50495 2.52051 2.53666 Beta virt. eigenvalues -- 2.55062 2.57635 2.58863 2.59688 2.61560 Beta virt. eigenvalues -- 2.64192 2.65098 2.67457 2.68846 2.69743 Beta virt. eigenvalues -- 2.72249 2.74349 2.76204 2.77625 2.78673 Beta virt. eigenvalues -- 2.79172 2.82654 2.83417 2.84385 2.85709 Beta virt. eigenvalues -- 2.87192 2.89837 2.92053 2.94686 2.97949 Beta virt. eigenvalues -- 2.98860 3.00203 3.01924 3.03767 3.05843 Beta virt. eigenvalues -- 3.08476 3.11897 3.12897 3.16588 3.17983 Beta virt. eigenvalues -- 3.19563 3.20886 3.23076 3.24934 3.26346 Beta virt. eigenvalues -- 3.27177 3.28762 3.30032 3.30611 3.33311 Beta virt. eigenvalues -- 3.35103 3.37085 3.39899 3.41101 3.43142 Beta virt. eigenvalues -- 3.43715 3.44376 3.44905 3.45859 3.47528 Beta virt. eigenvalues -- 3.48292 3.49900 3.50791 3.52676 3.53496 Beta virt. eigenvalues -- 3.53990 3.54572 3.57582 3.59754 3.61214 Beta virt. eigenvalues -- 3.61350 3.62338 3.63527 3.64696 3.66284 Beta virt. eigenvalues -- 3.67362 3.70183 3.71251 3.71395 3.72662 Beta virt. eigenvalues -- 3.72746 3.73870 3.75703 3.76858 3.78264 Beta virt. eigenvalues -- 3.78882 3.79881 3.82656 3.83604 3.85280 Beta virt. eigenvalues -- 3.86152 3.87331 3.89418 3.91139 3.92762 Beta virt. eigenvalues -- 3.93847 3.96247 3.96402 3.98126 3.99452 Beta virt. eigenvalues -- 4.00235 4.01220 4.01450 4.02322 4.03971 Beta virt. eigenvalues -- 4.05934 4.07194 4.07920 4.08956 4.09551 Beta virt. eigenvalues -- 4.11344 4.12655 4.13024 4.14491 4.15320 Beta virt. eigenvalues -- 4.15843 4.19119 4.19954 4.22999 4.24498 Beta virt. eigenvalues -- 4.25584 4.26377 4.28140 4.30754 4.32946 Beta virt. eigenvalues -- 4.35254 4.36208 4.37780 4.39088 4.39678 Beta virt. eigenvalues -- 4.42367 4.43893 4.45051 4.46072 4.47332 Beta virt. eigenvalues -- 4.48784 4.49598 4.50270 4.51227 4.53429 Beta virt. eigenvalues -- 4.56118 4.56520 4.58378 4.60112 4.60363 Beta virt. eigenvalues -- 4.62659 4.63655 4.63688 4.67482 4.68774 Beta virt. eigenvalues -- 4.69452 4.71552 4.72831 4.73966 4.75480 Beta virt. eigenvalues -- 4.77641 4.79530 4.81583 4.84065 4.85637 Beta virt. eigenvalues -- 4.86790 4.88927 4.91728 4.94023 4.95207 Beta virt. eigenvalues -- 4.96266 4.98606 4.99585 5.00234 5.01930 Beta virt. eigenvalues -- 5.03802 5.05525 5.06394 5.07828 5.09164 Beta virt. eigenvalues -- 5.09935 5.11964 5.14565 5.15185 5.16114 Beta virt. eigenvalues -- 5.18621 5.20036 5.20573 5.21707 5.24175 Beta virt. eigenvalues -- 5.25818 5.27096 5.28388 5.31318 5.32260 Beta virt. eigenvalues -- 5.34994 5.37222 5.38583 5.39907 5.42366 Beta virt. eigenvalues -- 5.45776 5.48229 5.50609 5.53066 5.54464 Beta virt. eigenvalues -- 5.55709 5.58529 5.61875 5.64747 5.66613 Beta virt. eigenvalues -- 5.67137 5.76496 5.79350 5.81183 5.83434 Beta virt. eigenvalues -- 5.86306 5.88760 5.88894 5.92785 5.94519 Beta virt. eigenvalues -- 5.96442 5.98946 6.01414 6.01871 6.06104 Beta virt. eigenvalues -- 6.10269 6.16839 6.21479 6.24209 6.29147 Beta virt. eigenvalues -- 6.30638 6.31660 6.34147 6.35406 6.40300 Beta virt. eigenvalues -- 6.42142 6.44146 6.49474 6.50809 6.53630 Beta virt. eigenvalues -- 6.55378 6.55717 6.59934 6.61154 6.63908 Beta virt. eigenvalues -- 6.66449 6.67816 6.70362 6.73049 6.74476 Beta virt. eigenvalues -- 6.78335 6.80945 6.82436 6.84158 6.84909 Beta virt. eigenvalues -- 6.88111 6.90795 6.95797 6.97207 6.98505 Beta virt. eigenvalues -- 7.00039 7.04531 7.06154 7.09789 7.13276 Beta virt. eigenvalues -- 7.16797 7.18355 7.21529 7.25310 7.29680 Beta virt. eigenvalues -- 7.31666 7.36560 7.46978 7.48478 7.52694 Beta virt. eigenvalues -- 7.70110 7.79199 7.83278 7.93128 8.12188 Beta virt. eigenvalues -- 8.28459 8.32030 13.28579 14.84174 15.00131 Beta virt. eigenvalues -- 15.61398 17.23264 17.40706 17.54486 18.19550 Beta virt. eigenvalues -- 19.02425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.378361 0.444563 -0.011209 0.004133 -0.016946 -0.008535 2 C 0.444563 6.383226 0.375808 0.454393 -0.246299 -0.196596 3 H -0.011209 0.375808 0.407574 -0.018905 -0.014689 0.009326 4 H 0.004133 0.454393 -0.018905 0.385912 -0.041966 -0.042905 5 C -0.016946 -0.246299 -0.014689 -0.041966 5.745705 0.227050 6 H -0.008535 -0.196596 0.009326 -0.042905 0.227050 0.674981 7 C -0.006093 0.098858 -0.024782 0.009795 -0.125487 -0.084673 8 H 0.002492 -0.017533 -0.008429 -0.006296 -0.045067 0.023206 9 H -0.013438 -0.020658 -0.012041 0.010590 -0.069018 -0.033188 10 C 0.005818 -0.060352 -0.000043 -0.007590 0.152894 0.018993 11 H -0.000377 -0.002143 0.000658 -0.000200 0.040489 0.011173 12 C -0.001061 -0.001528 0.001355 0.000476 -0.031383 -0.002513 13 H -0.000151 -0.000032 0.000096 0.000036 0.006768 0.009604 14 H -0.000232 0.001902 0.000141 0.000263 -0.001350 -0.001191 15 H 0.000244 0.001133 0.000000 0.000033 -0.007475 -0.004323 16 O -0.004654 0.052570 -0.002661 0.006074 -0.233074 -0.003072 17 O -0.002832 -0.015955 0.019153 -0.001041 -0.112568 -0.004273 18 H -0.000119 -0.007948 0.007195 -0.004795 0.011688 0.006183 19 O 0.000605 0.012903 0.000536 0.000859 0.002275 -0.015349 20 O 0.000650 -0.000408 0.000264 -0.000252 0.002001 0.005023 7 8 9 10 11 12 1 H -0.006093 0.002492 -0.013438 0.005818 -0.000377 -0.001061 2 C 0.098858 -0.017533 -0.020658 -0.060352 -0.002143 -0.001528 3 H -0.024782 -0.008429 -0.012041 -0.000043 0.000658 0.001355 4 H 0.009795 -0.006296 0.010590 -0.007590 -0.000200 0.000476 5 C -0.125487 -0.045067 -0.069018 0.152894 0.040489 -0.031383 6 H -0.084673 0.023206 -0.033188 0.018993 0.011173 -0.002513 7 C 6.019436 0.365431 0.321517 -0.115223 -0.118324 0.032508 8 H 0.365431 0.647911 -0.191879 -0.032854 -0.034237 -0.002056 9 H 0.321517 -0.191879 0.891476 -0.142838 -0.050685 0.041812 10 C -0.115223 -0.032854 -0.142838 5.806069 0.428607 -0.201253 11 H -0.118324 -0.034237 -0.050685 0.428607 0.639946 -0.149054 12 C 0.032508 -0.002056 0.041812 -0.201253 -0.149054 6.083662 13 H -0.057505 0.002881 0.003173 0.010072 -0.005006 0.345085 14 H 0.016974 -0.013021 0.005857 -0.015008 0.003260 0.369033 15 H 0.010516 0.006948 0.001612 -0.080884 -0.041828 0.486488 16 O 0.053273 0.003546 -0.008630 -0.001169 0.001142 -0.009648 17 O -0.022418 -0.057096 0.031704 0.004422 -0.003433 0.016189 18 H 0.016269 0.006591 -0.001685 -0.001278 -0.000189 -0.003641 19 O 0.038336 0.007516 -0.014310 -0.040797 -0.130519 0.064692 20 O -0.013186 0.014825 -0.036704 -0.036265 0.027099 -0.010156 13 14 15 16 17 18 1 H -0.000151 -0.000232 0.000244 -0.004654 -0.002832 -0.000119 2 C -0.000032 0.001902 0.001133 0.052570 -0.015955 -0.007948 3 H 0.000096 0.000141 0.000000 -0.002661 0.019153 0.007195 4 H 0.000036 0.000263 0.000033 0.006074 -0.001041 -0.004795 5 C 0.006768 -0.001350 -0.007475 -0.233074 -0.112568 0.011688 6 H 0.009604 -0.001191 -0.004323 -0.003072 -0.004273 0.006183 7 C -0.057505 0.016974 0.010516 0.053273 -0.022418 0.016269 8 H 0.002881 -0.013021 0.006948 0.003546 -0.057096 0.006591 9 H 0.003173 0.005857 0.001612 -0.008630 0.031704 -0.001685 10 C 0.010072 -0.015008 -0.080884 -0.001169 0.004422 -0.001278 11 H -0.005006 0.003260 -0.041828 0.001142 -0.003433 -0.000189 12 C 0.345085 0.369033 0.486488 -0.009648 0.016189 -0.003641 13 H 0.398715 -0.001926 -0.024312 0.002714 0.001558 -0.000836 14 H -0.001926 0.341884 -0.010296 -0.005579 0.006593 0.000026 15 H -0.024312 -0.010296 0.470865 -0.002645 0.003880 -0.000315 16 O 0.002714 -0.005579 -0.002645 8.771161 -0.106939 0.005967 17 O 0.001558 0.006593 0.003880 -0.106939 8.406697 0.143023 18 H -0.000836 0.000026 -0.000315 0.005967 0.143023 0.670357 19 O 0.018758 -0.004773 0.024713 -0.003202 0.000001 0.000016 20 O -0.002778 0.000452 -0.004867 -0.001455 -0.000036 0.000021 19 20 1 H 0.000605 0.000650 2 C 0.012903 -0.000408 3 H 0.000536 0.000264 4 H 0.000859 -0.000252 5 C 0.002275 0.002001 6 H -0.015349 0.005023 7 C 0.038336 -0.013186 8 H 0.007516 0.014825 9 H -0.014310 -0.036704 10 C -0.040797 -0.036265 11 H -0.130519 0.027099 12 C 0.064692 -0.010156 13 H 0.018758 -0.002778 14 H -0.004773 0.000452 15 H 0.024713 -0.004867 16 O -0.003202 -0.001455 17 O 0.000001 -0.000036 18 H 0.000016 0.000021 19 O 8.534707 -0.248510 20 O -0.248510 8.684506 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000464 -0.000468 -0.000372 0.000935 -0.000169 -0.000381 2 C -0.000468 0.005888 0.001429 -0.002466 -0.005191 0.001877 3 H -0.000372 0.001429 0.000879 -0.000641 -0.001850 0.000291 4 H 0.000935 -0.002466 -0.000641 0.000121 0.002960 -0.000142 5 C -0.000169 -0.005191 -0.001850 0.002960 0.009667 -0.005898 6 H -0.000381 0.001877 0.000291 -0.000142 -0.005898 0.002359 7 C 0.000413 -0.002517 0.000457 -0.001232 0.002839 0.001781 8 H -0.000902 0.005932 0.000666 -0.000593 -0.019793 0.004110 9 H 0.001090 -0.004281 -0.000384 0.000214 0.012146 -0.001747 10 C -0.000798 0.001314 0.000105 0.000630 -0.000513 -0.000488 11 H -0.000155 -0.000100 0.000035 0.000042 0.002441 -0.000459 12 C 0.000204 -0.000511 -0.000085 0.000008 -0.000264 -0.000030 13 H -0.000018 0.000098 0.000020 -0.000055 -0.000580 0.000341 14 H -0.000017 -0.000470 -0.000010 -0.000030 0.001918 -0.000242 15 H 0.000054 0.000272 -0.000008 0.000017 -0.000791 0.000162 16 O 0.000020 -0.000618 -0.000024 0.000283 0.002216 -0.001029 17 O 0.000017 -0.000358 -0.000060 0.000081 0.000648 -0.000099 18 H 0.000003 -0.000255 -0.000061 0.000026 0.000146 -0.000078 19 O 0.000305 -0.000312 -0.000114 0.000121 0.007121 -0.003319 20 O 0.000026 -0.000001 -0.000030 -0.000144 -0.003995 0.001256 7 8 9 10 11 12 1 H 0.000413 -0.000902 0.001090 -0.000798 -0.000155 0.000204 2 C -0.002517 0.005932 -0.004281 0.001314 -0.000100 -0.000511 3 H 0.000457 0.000666 -0.000384 0.000105 0.000035 -0.000085 4 H -0.001232 -0.000593 0.000214 0.000630 0.000042 0.000008 5 C 0.002839 -0.019793 0.012146 -0.000513 0.002441 -0.000264 6 H 0.001781 0.004110 -0.001747 -0.000488 -0.000459 -0.000030 7 C 0.023819 -0.011355 -0.006810 0.011224 -0.009075 0.007794 8 H -0.011355 0.075930 -0.025555 -0.015598 -0.011904 0.001877 9 H -0.006810 -0.025555 0.005349 0.009979 0.005767 -0.002351 10 C 0.011224 -0.015598 0.009979 -0.009788 0.014065 -0.012318 11 H -0.009075 -0.011904 0.005767 0.014065 0.028234 -0.009700 12 C 0.007794 0.001877 -0.002351 -0.012318 -0.009700 0.008637 13 H 0.001295 -0.000521 -0.000300 0.003845 0.001155 -0.003202 14 H -0.003623 -0.004174 0.000709 0.007620 0.002299 -0.004051 15 H 0.001709 0.003325 -0.000925 -0.019328 -0.005991 0.010734 16 O -0.000070 -0.002241 0.000644 -0.000235 0.000251 -0.000114 17 O 0.000341 -0.000382 0.000048 -0.000570 -0.000022 0.000166 18 H 0.000134 -0.000509 0.000099 0.000099 0.000004 0.000014 19 O -0.001715 -0.005889 0.004296 -0.014129 -0.016559 0.010954 20 O 0.001670 0.004028 -0.001731 0.008075 0.004057 -0.004561 13 14 15 16 17 18 1 H -0.000018 -0.000017 0.000054 0.000020 0.000017 0.000003 2 C 0.000098 -0.000470 0.000272 -0.000618 -0.000358 -0.000255 3 H 0.000020 -0.000010 -0.000008 -0.000024 -0.000060 -0.000061 4 H -0.000055 -0.000030 0.000017 0.000283 0.000081 0.000026 5 C -0.000580 0.001918 -0.000791 0.002216 0.000648 0.000146 6 H 0.000341 -0.000242 0.000162 -0.001029 -0.000099 -0.000078 7 C 0.001295 -0.003623 0.001709 -0.000070 0.000341 0.000134 8 H -0.000521 -0.004174 0.003325 -0.002241 -0.000382 -0.000509 9 H -0.000300 0.000709 -0.000925 0.000644 0.000048 0.000099 10 C 0.003845 0.007620 -0.019328 -0.000235 -0.000570 0.000099 11 H 0.001155 0.002299 -0.005991 0.000251 -0.000022 0.000004 12 C -0.003202 -0.004051 0.010734 -0.000114 0.000166 0.000014 13 H -0.001783 0.002737 -0.002711 0.000204 -0.000044 -0.000027 14 H 0.002737 0.001840 -0.005018 0.000326 0.000047 0.000080 15 H -0.002711 -0.005018 0.013431 -0.000356 0.000058 -0.000010 16 O 0.000204 0.000326 -0.000356 0.000680 -0.000036 0.000147 17 O -0.000044 0.000047 0.000058 -0.000036 -0.000023 0.000145 18 H -0.000027 0.000080 -0.000010 0.000147 0.000145 0.000022 19 O -0.001930 -0.000576 0.008727 0.000773 0.000147 0.000035 20 O 0.000016 0.000141 -0.000951 -0.000361 -0.000030 -0.000013 19 20 1 H 0.000305 0.000026 2 C -0.000312 -0.000001 3 H -0.000114 -0.000030 4 H 0.000121 -0.000144 5 C 0.007121 -0.003995 6 H -0.003319 0.001256 7 C -0.001715 0.001670 8 H -0.005889 0.004028 9 H 0.004296 -0.001731 10 C -0.014129 0.008075 11 H -0.016559 0.004057 12 C 0.010954 -0.004561 13 H -0.001930 0.000016 14 H -0.000576 0.000141 15 H 0.008727 -0.000951 16 O 0.000773 -0.000361 17 O 0.000147 -0.000030 18 H 0.000035 -0.000013 19 O 0.457378 -0.160639 20 O -0.160639 0.865750 Mulliken charges and spin densities: 1 2 1 H 0.228780 0.000252 2 C -1.255900 -0.000737 3 H 0.270653 0.000243 4 H 0.251385 0.000135 5 C 0.756454 0.003058 6 H 0.411080 -0.001735 7 C -0.415222 0.017079 8 H 0.327119 -0.003548 9 H 0.287331 -0.003743 10 C 0.308677 -0.016807 11 H 0.383622 0.004386 12 C -1.029007 0.003201 13 H 0.293087 -0.001459 14 H 0.306994 -0.000494 15 H 0.170515 0.002401 16 O -0.513720 0.000461 17 O -0.306631 0.000072 18 H 0.153468 0.000001 19 O -0.248459 0.284674 20 O -0.380227 0.712561 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.505082 -0.000108 5 C 1.167534 0.001322 7 C 0.199229 0.009788 10 C 0.692299 -0.012422 12 C -0.258412 0.003649 16 O -0.513720 0.000461 17 O -0.153162 0.000073 19 O -0.248459 0.284674 20 O -0.380227 0.712561 Electronic spatial extent (au): = 1421.5593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7157 Y= 0.3980 Z= 1.0916 Tot= 2.9539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.6254 YY= -54.5995 ZZ= -54.9773 XY= -5.5427 XZ= -2.5545 YZ= 0.5425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1087 YY= 0.1346 ZZ= -0.2432 XY= -5.5427 XZ= -2.5545 YZ= 0.5425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 52.2662 YYY= 1.3153 ZZZ= -2.1757 XYY= 1.6613 XXY= 18.0366 XXZ= 1.6208 XZZ= -1.3820 YZZ= 0.1799 YYZ= -1.3274 XYZ= 0.1610 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -956.9007 YYYY= -532.4686 ZZZZ= -163.0159 XXXY= 23.8298 XXXZ= -19.9204 YYYX= 16.1404 YYYZ= -0.4698 ZZZX= 2.3626 ZZZY= 3.8059 XXYY= -270.3813 XXZZ= -208.5002 YYZZ= -116.4601 XXYZ= -2.2520 YYXZ= -2.3600 ZZXY= 5.2879 N-N= 4.990905366026D+02 E-N=-2.165144574872D+03 KE= 4.946871136808D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00453 -0.00161 -0.00151 2 C(13) 0.00004 0.04923 0.01757 0.01642 3 H(1) 0.00006 0.27051 0.09652 0.09023 4 H(1) 0.00005 0.24026 0.08573 0.08014 5 C(13) -0.00011 -0.12879 -0.04596 -0.04296 6 H(1) 0.00000 -0.02215 -0.00791 -0.00739 7 C(13) 0.00444 4.99687 1.78301 1.66678 8 H(1) -0.00031 -1.37687 -0.49130 -0.45927 9 H(1) -0.00022 -1.00259 -0.35775 -0.33443 10 C(13) -0.00957 -10.75825 -3.83881 -3.58857 11 H(1) 0.00277 12.38620 4.41970 4.13159 12 C(13) 0.00018 0.20648 0.07368 0.06887 13 H(1) -0.00014 -0.64143 -0.22888 -0.21396 14 H(1) -0.00034 -1.51560 -0.54080 -0.50555 15 H(1) -0.00006 -0.26833 -0.09575 -0.08950 16 O(17) 0.00008 -0.04937 -0.01762 -0.01647 17 O(17) -0.00009 0.05537 0.01976 0.01847 18 H(1) 0.00000 -0.01552 -0.00554 -0.00518 19 O(17) 0.04086 -24.77104 -8.83892 -8.26273 20 O(17) 0.03851 -23.34352 -8.32955 -7.78656 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002638 -0.000760 -0.001879 2 Atom 0.002865 -0.001271 -0.001593 3 Atom 0.001964 -0.001035 -0.000929 4 Atom 0.001873 -0.000866 -0.001007 5 Atom 0.007081 -0.003472 -0.003609 6 Atom 0.008980 -0.004931 -0.004049 7 Atom 0.007426 -0.000389 -0.007037 8 Atom 0.002044 -0.001917 -0.000127 9 Atom 0.006991 -0.006265 -0.000726 10 Atom 0.000261 0.001741 -0.002003 11 Atom -0.008237 0.001494 0.006743 12 Atom -0.000307 0.005369 -0.005061 13 Atom 0.000180 0.003559 -0.003738 14 Atom -0.000457 0.002303 -0.001847 15 Atom -0.004094 0.008504 -0.004410 16 Atom 0.002869 -0.001421 -0.001448 17 Atom 0.001611 -0.000416 -0.001196 18 Atom 0.001170 -0.000491 -0.000679 19 Atom 0.694018 -0.045524 -0.648494 20 Atom 1.313610 -0.078042 -1.235567 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002120 0.000473 -0.000238 2 Atom -0.001070 0.000258 0.000065 3 Atom -0.000486 0.000763 -0.000127 4 Atom -0.000648 -0.000347 0.000061 5 Atom 0.000250 0.000420 -0.000012 6 Atom -0.001547 -0.004750 0.000299 7 Atom -0.009932 0.014413 -0.007634 8 Atom 0.001915 0.004412 0.001622 9 Atom -0.000443 0.010172 -0.002117 10 Atom 0.009149 0.009629 0.005505 11 Atom 0.005365 0.006156 0.011956 12 Atom 0.007195 0.000080 0.001055 13 Atom 0.005500 -0.001420 -0.001803 14 Atom 0.002907 0.000841 0.001529 15 Atom 0.001816 0.000097 0.000707 16 Atom 0.001871 -0.000933 -0.000538 17 Atom 0.001024 0.000256 -0.000070 18 Atom 0.000571 0.000068 0.000012 19 Atom -1.080120 -0.448808 0.383106 20 Atom -2.030115 -0.852506 0.621076 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0019 -1.029 -0.367 -0.343 -0.0572 0.0987 0.9935 1 H(1) Bbb -0.0018 -0.948 -0.338 -0.316 0.4375 0.8969 -0.0639 Bcc 0.0037 1.977 0.706 0.660 0.8974 -0.4310 0.0945 Baa -0.0017 -0.228 -0.081 -0.076 -0.1795 -0.5720 0.8004 2 C(13) Bbb -0.0014 -0.193 -0.069 -0.064 0.1595 0.7859 0.5974 Bcc 0.0031 0.421 0.150 0.140 0.9707 -0.2349 0.0498 Baa -0.0011 -0.599 -0.214 -0.200 -0.1244 0.5284 0.8398 3 H(1) Bbb -0.0011 -0.591 -0.211 -0.197 0.2534 0.8353 -0.4880 Bcc 0.0022 1.190 0.425 0.397 0.9593 -0.1521 0.2378 Baa -0.0011 -0.563 -0.201 -0.188 0.1835 0.3337 0.9246 4 H(1) Bbb -0.0010 -0.536 -0.191 -0.179 0.1628 0.9173 -0.3634 Bcc 0.0021 1.099 0.392 0.366 0.9694 -0.2172 -0.1140 Baa -0.0036 -0.487 -0.174 -0.162 -0.0421 0.1449 0.9886 5 C(13) Bbb -0.0035 -0.466 -0.166 -0.156 -0.0176 0.9892 -0.1457 Bcc 0.0071 0.953 0.340 0.318 0.9990 0.0236 0.0391 Baa -0.0057 -3.021 -1.078 -1.008 0.3228 0.3179 0.8915 6 H(1) Bbb -0.0050 -2.680 -0.956 -0.894 -0.0088 0.9429 -0.3330 Bcc 0.0107 5.701 2.034 1.902 0.9464 -0.0997 -0.3071 Baa -0.0161 -2.158 -0.770 -0.720 -0.4829 0.1166 0.8679 7 C(13) Bbb -0.0069 -0.925 -0.330 -0.309 0.4645 0.8743 0.1410 Bcc 0.0230 3.083 1.100 1.028 0.7424 -0.4712 0.4763 Baa -0.0036 -1.918 -0.684 -0.640 -0.5929 -0.0964 0.7995 8 H(1) Bbb -0.0027 -1.428 -0.509 -0.476 -0.2913 0.9513 -0.1012 Bcc 0.0063 3.346 1.194 1.116 0.7508 0.2929 0.5921 Baa -0.0087 -4.642 -1.657 -1.549 -0.4474 0.5389 0.7137 9 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.3625 0.8388 -0.4062 Bcc 0.0141 7.540 2.691 2.515 0.8176 -0.0770 0.5707 Baa -0.0111 -1.489 -0.531 -0.497 0.7371 -0.2575 -0.6248 10 C(13) Bbb -0.0053 -0.713 -0.254 -0.238 -0.2352 0.7690 -0.5945 Bcc 0.0164 2.202 0.786 0.734 0.6335 0.5852 0.5063 Baa -0.0107 -5.727 -2.044 -1.910 0.9509 -0.2710 -0.1496 11 H(1) Bbb -0.0081 -4.314 -1.540 -1.439 0.1114 0.7505 -0.6514 Bcc 0.0188 10.042 3.583 3.350 0.2887 0.6027 0.7439 Baa -0.0057 -0.763 -0.272 -0.255 0.5866 -0.4462 0.6759 12 C(13) Bbb -0.0046 -0.621 -0.222 -0.207 -0.5852 0.3435 0.7346 Bcc 0.0103 1.385 0.494 0.462 0.5599 0.8264 0.0596 Baa -0.0042 -2.241 -0.800 -0.747 0.2842 0.0212 0.9585 13 H(1) Bbb -0.0039 -2.065 -0.737 -0.689 0.7602 -0.6143 -0.2117 Bcc 0.0081 4.305 1.536 1.436 0.5843 0.7888 -0.1907 Baa -0.0024 -1.285 -0.459 -0.429 0.4643 -0.5193 0.7175 14 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 0.7223 -0.2468 -0.6461 Bcc 0.0046 2.461 0.878 0.821 0.5126 0.8182 0.2604 Baa -0.0044 -2.374 -0.847 -0.792 0.0252 -0.0580 0.9980 15 H(1) Bbb -0.0044 -2.321 -0.828 -0.774 0.9899 -0.1380 -0.0330 Bcc 0.0088 4.695 1.675 1.566 0.1397 0.9887 0.0539 Baa -0.0022 0.158 0.056 0.053 -0.2791 0.9084 0.3113 16 O(17) Bbb -0.0016 0.116 0.041 0.039 0.2896 -0.2295 0.9292 Bcc 0.0038 -0.274 -0.098 -0.091 0.9156 0.3495 -0.1990 Baa -0.0013 0.092 0.033 0.031 -0.1910 0.3044 0.9332 17 O(17) Bbb -0.0008 0.057 0.020 0.019 -0.3357 0.8731 -0.3535 Bcc 0.0021 -0.148 -0.053 -0.050 0.9224 0.3808 0.0646 Baa -0.0007 -0.366 -0.131 -0.122 -0.1584 0.4070 0.8996 18 H(1) Bbb -0.0007 -0.354 -0.126 -0.118 -0.2527 0.8640 -0.4354 Bcc 0.0014 0.720 0.257 0.240 0.9545 0.2963 0.0340 Baa -0.8590 62.159 22.180 20.734 0.3151 0.7132 -0.6261 19 O(17) Bbb -0.7594 54.950 19.608 18.330 0.5342 0.4120 0.7382 Bcc 1.6184 -117.109 -41.788 -39.063 0.7845 -0.5670 -0.2511 Baa -1.5309 110.777 39.528 36.951 0.5079 0.8211 -0.2606 20 O(17) Bbb -1.4940 108.105 38.575 36.060 0.3444 0.0837 0.9351 Bcc 3.0249 -218.882 -78.103 -73.011 0.7896 -0.5647 -0.2403 --------------------------------------------------------------------------------- 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 0.001536951 0.003758196 -0.000583730 2 6 -0.000612092 0.000624783 -0.000139677 3 1 -0.002222420 -0.000109885 -0.003050503 4 1 -0.002816757 0.001078350 0.002866628 5 6 0.002394223 0.004398952 -0.001297309 6 1 0.001218036 0.000516448 0.003224788 7 6 -0.000133575 0.000577329 -0.000809126 8 1 -0.001699244 -0.001361264 -0.002855005 9 1 0.001296545 0.002967787 -0.001638324 10 6 -0.002334794 -0.003684008 -0.004191578 11 1 0.002415095 0.000088633 -0.002487198 12 6 0.000051015 -0.000711471 0.000830441 13 1 -0.001618390 -0.000612783 0.002997320 14 1 -0.001978156 -0.002539610 -0.002207935 15 1 0.003345690 -0.002353906 0.000680443 16 8 0.004985398 -0.000606937 0.015682504 17 8 0.000989842 -0.007594720 -0.016812064 18 1 -0.010980219 0.000360201 0.004319568 19 8 -0.004529939 -0.012040010 0.011751224 20 8 0.010692793 0.017243915 -0.006280468 ------------------------------------------------------------------- Cartesian Forces: Max 0.017243915 RMS 0.005347785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021179391 RMS 0.003928655 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00300 0.00338 0.00389 0.00468 0.00483 Eigenvalues --- 0.00588 0.01135 0.03127 0.03649 0.03746 Eigenvalues --- 0.04583 0.04731 0.04739 0.05548 0.05580 Eigenvalues --- 0.05683 0.05823 0.07655 0.08126 0.09012 Eigenvalues --- 0.12688 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17472 0.17528 Eigenvalues --- 0.19435 0.20448 0.22017 0.25000 0.25000 Eigenvalues --- 0.28946 0.29210 0.29560 0.30233 0.33904 Eigenvalues --- 0.34081 0.34090 0.34146 0.34158 0.34182 Eigenvalues --- 0.34206 0.34233 0.34236 0.34241 0.34559 Eigenvalues --- 0.36649 0.39297 0.52636 0.61313 RFO step: Lambda=-3.81140110D-03 EMin= 2.99991035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04027280 RMS(Int)= 0.00118676 Iteration 2 RMS(Cart)= 0.00108796 RMS(Int)= 0.00001337 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00001336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07084 -0.00405 0.00000 -0.01174 -0.01174 2.05910 R2 2.06983 -0.00371 0.00000 -0.01072 -0.01072 2.05911 R3 2.07065 -0.00413 0.00000 -0.01195 -0.01195 2.05869 R4 2.88850 -0.00677 0.00000 -0.02262 -0.02262 2.86588 R5 2.07492 -0.00341 0.00000 -0.00994 -0.00994 2.06498 R6 2.90115 -0.00714 0.00000 -0.02433 -0.02433 2.87682 R7 2.72520 -0.00983 0.00000 -0.02478 -0.02478 2.70041 R8 2.07194 -0.00358 0.00000 -0.01038 -0.01038 2.06156 R9 2.07178 -0.00361 0.00000 -0.01048 -0.01048 2.06130 R10 2.89567 -0.00765 0.00000 -0.02584 -0.02584 2.86983 R11 2.06925 -0.00343 0.00000 -0.00990 -0.00990 2.05935 R12 2.87501 -0.00656 0.00000 -0.02142 -0.02142 2.85359 R13 2.80325 -0.00960 0.00000 -0.02777 -0.02777 2.77548 R14 2.06397 -0.00338 0.00000 -0.00967 -0.00967 2.05430 R15 2.06934 -0.00385 0.00000 -0.01111 -0.01111 2.05823 R16 2.06939 -0.00413 0.00000 -0.01192 -0.01192 2.05747 R17 2.76379 -0.01752 0.00000 -0.04730 -0.04730 2.71649 R18 1.83995 -0.01178 0.00000 -0.02223 -0.02223 1.81773 R19 2.49916 -0.02118 0.00000 -0.03433 -0.03433 2.46483 A1 1.88675 0.00066 0.00000 0.00344 0.00343 1.89018 A2 1.88686 0.00063 0.00000 0.00488 0.00488 1.89173 A3 1.92301 -0.00060 0.00000 -0.00346 -0.00346 1.91955 A4 1.89921 0.00060 0.00000 0.00329 0.00329 1.90249 A5 1.94114 -0.00082 0.00000 -0.00550 -0.00551 1.93563 A6 1.92555 -0.00041 0.00000 -0.00218 -0.00219 1.92336 A7 1.90973 0.00045 0.00000 0.00530 0.00531 1.91504 A8 1.96214 -0.00075 0.00000 -0.00738 -0.00742 1.95472 A9 1.95168 -0.00010 0.00000 -0.00381 -0.00386 1.94782 A10 1.91738 0.00001 0.00000 0.00101 0.00102 1.91840 A11 1.74516 0.00034 0.00000 0.00984 0.00985 1.75500 A12 1.96530 0.00019 0.00000 -0.00256 -0.00262 1.96268 A13 1.90193 0.00055 0.00000 0.00029 0.00027 1.90220 A14 1.88662 0.00050 0.00000 0.00199 0.00200 1.88862 A15 2.04207 -0.00218 0.00000 -0.01119 -0.01120 2.03087 A16 1.86388 -0.00014 0.00000 0.00473 0.00472 1.86860 A17 1.89092 0.00063 0.00000 0.00119 0.00116 1.89208 A18 1.87070 0.00078 0.00000 0.00441 0.00441 1.87511 A19 1.89503 0.00038 0.00000 0.00174 0.00175 1.89678 A20 2.04904 -0.00147 0.00000 -0.01037 -0.01038 2.03866 A21 1.90788 0.00002 0.00000 -0.00253 -0.00255 1.90533 A22 1.93187 0.00051 0.00000 0.00421 0.00420 1.93607 A23 1.82969 0.00012 0.00000 0.00797 0.00797 1.83765 A24 1.83722 0.00060 0.00000 0.00088 0.00083 1.83805 A25 1.94836 -0.00090 0.00000 -0.00603 -0.00604 1.94232 A26 1.91003 -0.00065 0.00000 -0.00411 -0.00412 1.90592 A27 1.92413 -0.00022 0.00000 -0.00067 -0.00067 1.92346 A28 1.87673 0.00063 0.00000 0.00251 0.00249 1.87922 A29 1.90668 0.00062 0.00000 0.00401 0.00401 1.91068 A30 1.89666 0.00058 0.00000 0.00464 0.00464 1.90130 A31 1.89541 -0.00291 0.00000 -0.01147 -0.01147 1.88393 A32 1.74626 -0.00081 0.00000 -0.00491 -0.00491 1.74135 A33 1.95846 -0.00393 0.00000 -0.01548 -0.01548 1.94297 D1 -1.02429 0.00018 0.00000 0.00291 0.00292 -1.02137 D2 1.11114 0.00001 0.00000 0.00296 0.00295 1.11409 D3 -2.94127 -0.00043 0.00000 -0.00981 -0.00980 -2.95106 D4 -3.11617 0.00027 0.00000 0.00443 0.00443 -3.11174 D5 -0.98074 0.00010 0.00000 0.00448 0.00446 -0.97628 D6 1.25004 -0.00034 0.00000 -0.00829 -0.00828 1.24176 D7 1.05779 0.00033 0.00000 0.00539 0.00540 1.06318 D8 -3.08998 0.00016 0.00000 0.00544 0.00543 -3.08455 D9 -0.85919 -0.00028 0.00000 -0.00733 -0.00732 -0.86651 D10 1.24626 -0.00001 0.00000 -0.00345 -0.00344 1.24281 D11 -0.77318 -0.00040 0.00000 -0.01027 -0.01026 -0.78344 D12 -2.88537 -0.00032 0.00000 -0.00995 -0.00994 -2.89531 D13 -2.90584 0.00007 0.00000 -0.00099 -0.00100 -2.90683 D14 1.35791 -0.00032 0.00000 -0.00782 -0.00781 1.35010 D15 -0.75428 -0.00025 0.00000 -0.00750 -0.00749 -0.76177 D16 -0.97731 0.00060 0.00000 0.01012 0.01010 -0.96720 D17 -2.99674 0.00020 0.00000 0.00330 0.00329 -2.99346 D18 1.17425 0.00028 0.00000 0.00361 0.00361 1.17786 D19 -1.16450 0.00044 0.00000 0.00206 0.00206 -1.16244 D20 3.09875 -0.00022 0.00000 -0.00774 -0.00774 3.09101 D21 1.06460 -0.00050 0.00000 -0.01331 -0.01332 1.05128 D22 3.03922 0.00026 0.00000 0.01268 0.01267 3.05189 D23 -1.03711 0.00013 0.00000 0.01175 0.01174 -1.02537 D24 1.05257 -0.00009 0.00000 0.00366 0.00366 1.05623 D25 -1.08677 -0.00008 0.00000 0.00581 0.00581 -1.08096 D26 1.12008 -0.00021 0.00000 0.00488 0.00488 1.12495 D27 -3.07343 -0.00043 0.00000 -0.00321 -0.00320 -3.07663 D28 0.91869 0.00046 0.00000 0.01416 0.01416 0.93285 D29 3.12554 0.00033 0.00000 0.01323 0.01323 3.13877 D30 -1.06797 0.00011 0.00000 0.00513 0.00515 -1.06281 D31 1.08502 -0.00010 0.00000 0.00219 0.00220 1.08722 D32 -0.99047 0.00010 0.00000 0.00549 0.00549 -0.98498 D33 -3.07561 -0.00007 0.00000 0.00274 0.00275 -3.07286 D34 -3.00945 -0.00033 0.00000 -0.00019 -0.00019 -3.00964 D35 1.19825 -0.00013 0.00000 0.00310 0.00309 1.20134 D36 -0.88690 -0.00030 0.00000 0.00036 0.00035 -0.88654 D37 -1.04159 0.00035 0.00000 0.01145 0.01145 -1.03013 D38 -3.11707 0.00055 0.00000 0.01474 0.01474 -3.10234 D39 1.08097 0.00038 0.00000 0.01200 0.01200 1.09297 D40 1.22114 0.00035 0.00000 -0.02324 -0.02323 1.19791 D41 -0.80752 -0.00016 0.00000 -0.02822 -0.02822 -0.83573 D42 -2.84631 -0.00105 0.00000 -0.03685 -0.03686 -2.88317 D43 2.07074 -0.00100 0.00000 -0.11747 -0.11747 1.95328 Item Value Threshold Converged? Maximum Force 0.021179 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.189222 0.001800 NO RMS Displacement 0.040432 0.001200 NO Predicted change in Energy=-1.960188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.283153 -2.680389 0.186517 2 6 0 1.833915 -1.753731 0.027579 3 1 0 2.387713 -1.524511 0.937563 4 1 0 2.539697 -1.908938 -0.787654 5 6 0 0.873002 -0.632491 -0.317994 6 1 0 0.306902 -0.895284 -1.214965 7 6 0 -0.082351 -0.327010 0.827227 8 1 0 0.471694 0.158829 1.631670 9 1 0 -0.455405 -1.273156 1.221527 10 6 0 -1.288127 0.531900 0.488599 11 1 0 -1.929336 0.595285 1.367471 12 6 0 -1.009571 1.904454 -0.076000 13 1 0 -0.482753 1.841428 -1.024816 14 1 0 -0.376162 2.455436 0.617901 15 1 0 -1.941315 2.450615 -0.213747 16 8 0 1.564895 0.530701 -0.776582 17 8 0 2.323415 1.057776 0.324896 18 1 0 3.214504 0.878855 0.009938 19 8 0 -2.095187 -0.150540 -0.531236 20 8 0 -2.662868 -1.221127 -0.048676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089631 0.000000 3 H 1.766402 1.089636 0.000000 4 H 1.767215 1.089413 1.774051 0.000000 5 C 2.148637 1.516559 2.160202 2.151225 0.000000 6 H 2.470591 2.147699 3.059261 2.489069 1.092743 7 C 2.795265 2.519334 2.747253 3.462004 1.522350 8 H 3.287567 2.843702 2.643208 3.795448 2.142061 9 H 2.464576 2.626300 2.868299 3.662194 2.131957 10 C 4.125716 3.896638 4.235822 4.715797 2.583965 11 H 4.737592 4.634139 4.828589 5.557693 3.493039 12 C 5.132863 4.634485 4.932205 5.257919 3.168396 13 H 5.003258 4.404504 4.839427 4.822520 2.908255 14 H 5.414436 4.790616 4.856044 5.433744 3.460000 15 H 6.073270 5.655715 5.988958 6.278100 4.175738 16 O 3.364229 2.436734 2.799860 2.627203 1.428998 17 O 3.882676 2.869247 2.654750 3.175836 2.318191 18 H 4.053334 2.972683 2.705594 2.977131 2.806125 19 O 4.281178 4.280226 4.913406 4.963856 3.014613 20 O 4.213768 4.528856 5.154908 5.299609 3.594635 6 7 8 9 10 6 H 0.000000 7 C 2.155226 0.000000 8 H 3.040007 1.090933 0.000000 9 H 2.580774 1.090795 1.754512 0.000000 10 C 2.735526 1.518647 2.131375 2.118687 0.000000 11 H 3.727135 2.133974 2.454637 2.384291 1.089763 12 C 3.296797 2.579726 2.856131 3.476763 1.510056 13 H 2.854699 2.879672 3.286187 3.840239 2.157294 14 H 3.879858 2.805735 2.649715 3.777968 2.132696 15 H 4.153547 3.500653 3.805319 4.258451 2.145090 16 O 1.951451 2.453832 2.670778 3.365703 3.120964 17 O 3.201865 2.820936 2.438162 3.736179 3.653297 18 H 3.619683 3.604348 3.266719 4.423498 4.541274 19 O 2.606177 2.434763 3.370868 2.649779 1.468719 20 O 3.207170 2.868051 3.814881 2.547354 2.291654 11 12 13 14 15 11 H 0.000000 12 C 2.154878 0.000000 13 H 3.060802 1.087089 0.000000 14 H 2.536605 1.089168 1.756954 0.000000 15 H 2.437753 1.088767 1.776610 1.772390 0.000000 16 O 4.100096 3.000981 2.443868 3.068695 4.036875 17 O 4.403039 3.462135 3.210984 3.054018 4.518635 18 H 5.327513 4.347648 3.958153 3.968388 5.394713 19 O 2.046668 2.368291 2.609885 3.326661 2.624973 20 O 2.417207 3.536014 3.883940 4.380692 3.745607 16 17 18 19 20 16 O 0.000000 17 O 1.437502 0.000000 18 H 1.860385 0.961899 0.000000 19 O 3.731017 4.660154 5.435563 0.000000 20 O 4.633868 5.495086 6.241543 1.304332 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 1.276020 -2.686173 0.181482 2 6 0 1.829343 -1.760521 0.025602 3 1 0 2.381717 -1.534461 0.937240 4 1 0 2.536514 -1.915783 -0.788415 5 6 0 0.871869 -0.636286 -0.319785 6 1 0 0.307085 -0.895916 -1.218505 7 6 0 -0.085226 -0.330816 0.823983 8 1 0 0.468238 0.152074 1.630598 9 1 0 -0.461399 -1.276854 1.215568 10 6 0 -1.288204 0.531664 0.484483 11 1 0 -1.931162 0.594822 1.362093 12 6 0 -1.005139 1.904678 -0.076746 13 1 0 -0.476421 1.842296 -1.024547 14 1 0 -0.371916 2.452743 0.619630 15 1 0 -1.935272 2.453350 -0.215404 16 8 0 1.567539 0.526161 -0.774532 17 8 0 2.324933 1.049199 0.329641 18 1 0 3.216270 0.868773 0.016249 19 8 0 -2.094688 -0.146785 -0.538467 20 8 0 -2.665975 -1.216974 -0.059292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4459564 1.0906029 0.8531053 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 505.5429501695 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 = 505.5303842379 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.91D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000901 0.000062 -0.000822 Ang= -0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865008866 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000384563 -0.000013602 0.000095060 2 6 0.000067689 -0.001037823 -0.000480907 3 1 -0.000103846 -0.000239717 0.000177018 4 1 0.000206253 -0.000317185 -0.000011835 5 6 0.000012070 0.001299706 -0.002166151 6 1 -0.000325881 -0.000730278 0.000374140 7 6 -0.000359538 -0.000176998 0.001122451 8 1 -0.000144788 -0.000405090 -0.000039871 9 1 0.000159276 0.000161847 0.000051925 10 6 -0.001148411 -0.000592756 -0.003146308 11 1 -0.000285780 0.000349311 0.000014673 12 6 0.000080069 0.001166467 0.000688622 13 1 -0.000389526 0.000267324 0.000162820 14 1 0.000063549 0.000268973 -0.000335664 15 1 0.000104596 0.000242260 -0.000002415 16 8 0.001708589 0.000596366 0.006282608 17 8 0.000103465 -0.000948813 -0.007074374 18 1 0.000672705 0.001162900 0.002168552 19 8 -0.001542851 -0.003477995 0.005201896 20 8 0.000737798 0.002425102 -0.003082240 ------------------------------------------------------------------- Cartesian Forces: Max 0.007074374 RMS 0.001743234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007241308 RMS 0.001295604 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.83D-03 DEPred=-1.96D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D-01 5.0832D-01 Trust test= 9.34D-01 RLast= 1.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00339 0.00389 0.00480 0.00484 Eigenvalues --- 0.00589 0.01137 0.03197 0.03714 0.03889 Eigenvalues --- 0.04558 0.04756 0.04860 0.05596 0.05621 Eigenvalues --- 0.05711 0.05858 0.07601 0.08047 0.08895 Eigenvalues --- 0.12610 0.15689 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16183 0.17224 0.17385 Eigenvalues --- 0.19405 0.20344 0.22095 0.23708 0.25064 Eigenvalues --- 0.29039 0.29383 0.29950 0.31045 0.33913 Eigenvalues --- 0.34079 0.34095 0.34135 0.34152 0.34193 Eigenvalues --- 0.34218 0.34234 0.34236 0.34525 0.35216 Eigenvalues --- 0.36500 0.41841 0.52613 0.58381 RFO step: Lambda=-7.48645023D-04 EMin= 3.00277118D-03 Quartic linear search produced a step of -0.05373. Iteration 1 RMS(Cart)= 0.03789353 RMS(Int)= 0.00033988 Iteration 2 RMS(Cart)= 0.00060782 RMS(Int)= 0.00001876 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00017 0.00063 -0.00344 -0.00280 2.05630 R2 2.05911 0.00004 0.00058 -0.00259 -0.00202 2.05710 R3 2.05869 0.00019 0.00064 -0.00251 -0.00187 2.05682 R4 2.86588 0.00149 0.00122 -0.00097 0.00024 2.86612 R5 2.06498 0.00004 0.00053 -0.00241 -0.00188 2.06310 R6 2.87682 0.00223 0.00131 0.00109 0.00240 2.87922 R7 2.70041 0.00142 0.00133 -0.00287 -0.00154 2.69888 R8 2.06156 -0.00028 0.00056 -0.00341 -0.00286 2.05871 R9 2.06130 -0.00018 0.00056 -0.00314 -0.00258 2.05873 R10 2.86983 0.00237 0.00139 0.00111 0.00249 2.87232 R11 2.05935 0.00020 0.00053 -0.00196 -0.00143 2.05793 R12 2.85359 0.00156 0.00115 -0.00057 0.00058 2.85417 R13 2.77548 -0.00054 0.00149 -0.00852 -0.00703 2.76844 R14 2.05430 -0.00034 0.00052 -0.00339 -0.00287 2.05143 R15 2.05823 -0.00004 0.00060 -0.00293 -0.00233 2.05590 R16 2.05747 0.00003 0.00064 -0.00293 -0.00229 2.05518 R17 2.71649 -0.00327 0.00254 -0.02040 -0.01786 2.69863 R18 1.81773 -0.00030 0.00119 -0.00616 -0.00497 1.81276 R19 2.46483 -0.00345 0.00184 -0.01400 -0.01215 2.45268 A1 1.89018 -0.00035 -0.00018 -0.00227 -0.00246 1.88772 A2 1.89173 -0.00036 -0.00026 -0.00058 -0.00084 1.89089 A3 1.91955 0.00037 0.00019 0.00084 0.00102 1.92057 A4 1.90249 -0.00014 -0.00018 0.00082 0.00064 1.90314 A5 1.93563 0.00005 0.00030 -0.00126 -0.00096 1.93467 A6 1.92336 0.00040 0.00012 0.00238 0.00250 1.92585 A7 1.91504 -0.00012 -0.00029 -0.00762 -0.00795 1.90709 A8 1.95472 -0.00025 0.00040 -0.00242 -0.00207 1.95265 A9 1.94782 -0.00066 0.00021 -0.00028 -0.00009 1.94773 A10 1.91840 -0.00048 -0.00006 -0.00777 -0.00789 1.91052 A11 1.75500 0.00012 -0.00053 0.00626 0.00576 1.76076 A12 1.96268 0.00140 0.00014 0.01189 0.01204 1.97472 A13 1.90220 -0.00076 -0.00001 0.00033 0.00026 1.90246 A14 1.88862 -0.00080 -0.00011 -0.00545 -0.00554 1.88308 A15 2.03087 0.00263 0.00060 0.00996 0.01054 2.04141 A16 1.86860 0.00025 -0.00025 -0.00325 -0.00350 1.86510 A17 1.89208 -0.00052 -0.00006 0.00280 0.00270 1.89478 A18 1.87511 -0.00094 -0.00024 -0.00550 -0.00571 1.86940 A19 1.89678 -0.00020 -0.00009 -0.00475 -0.00485 1.89193 A20 2.03866 0.00060 0.00056 0.00309 0.00360 2.04226 A21 1.90533 0.00016 0.00014 0.00594 0.00602 1.91135 A22 1.93607 -0.00059 -0.00023 -0.00810 -0.00832 1.92775 A23 1.83765 -0.00020 -0.00043 -0.00272 -0.00311 1.83454 A24 1.83805 0.00019 -0.00004 0.00667 0.00658 1.84463 A25 1.94232 0.00021 0.00032 -0.00044 -0.00011 1.94221 A26 1.90592 0.00054 0.00022 0.00251 0.00273 1.90865 A27 1.92346 0.00018 0.00004 0.00058 0.00062 1.92408 A28 1.87922 -0.00031 -0.00013 -0.00061 -0.00074 1.87848 A29 1.91068 -0.00030 -0.00022 -0.00152 -0.00174 1.90895 A30 1.90130 -0.00033 -0.00025 -0.00055 -0.00080 1.90050 A31 1.88393 0.00724 0.00062 0.02440 0.02502 1.90895 A32 1.74135 0.00460 0.00026 0.02583 0.02609 1.76744 A33 1.94297 0.00493 0.00083 0.01468 0.01551 1.95848 D1 -1.02137 0.00016 -0.00016 0.01114 0.01098 -1.01039 D2 1.11409 -0.00071 -0.00016 -0.00578 -0.00593 1.10816 D3 -2.95106 0.00043 0.00053 0.00803 0.00855 -2.94251 D4 -3.11174 0.00032 -0.00024 0.01423 0.01398 -3.09775 D5 -0.97628 -0.00055 -0.00024 -0.00270 -0.00292 -0.97920 D6 1.24176 0.00060 0.00045 0.01111 0.01155 1.25331 D7 1.06318 0.00020 -0.00029 0.01244 0.01215 1.07533 D8 -3.08455 -0.00067 -0.00029 -0.00448 -0.00476 -3.08930 D9 -0.86651 0.00047 0.00039 0.00933 0.00972 -0.85679 D10 1.24281 0.00000 0.00019 0.03932 0.03949 1.28230 D11 -0.78344 0.00054 0.00055 0.04596 0.04650 -0.73694 D12 -2.89531 0.00061 0.00053 0.05060 0.05113 -2.84418 D13 -2.90683 -0.00066 0.00005 0.02245 0.02253 -2.88431 D14 1.35010 -0.00012 0.00042 0.02910 0.02953 1.37963 D15 -0.76177 -0.00005 0.00040 0.03373 0.03416 -0.72761 D16 -0.96720 -0.00004 -0.00054 0.03203 0.03147 -0.93573 D17 -2.99346 0.00051 -0.00018 0.03868 0.03848 -2.95498 D18 1.17786 0.00057 -0.00019 0.04331 0.04311 1.22097 D19 -1.16244 0.00000 -0.00011 0.00973 0.00960 -1.15284 D20 3.09101 0.00034 0.00042 0.01525 0.01570 3.10671 D21 1.05128 0.00025 0.00072 0.01580 0.01651 1.06779 D22 3.05189 -0.00009 -0.00068 -0.00264 -0.00334 3.04855 D23 -1.02537 -0.00060 -0.00063 -0.01548 -0.01613 -1.04150 D24 1.05623 0.00017 -0.00020 -0.00002 -0.00023 1.05600 D25 -1.08096 0.00037 -0.00031 0.00725 0.00695 -1.07401 D26 1.12495 -0.00014 -0.00026 -0.00558 -0.00584 1.11912 D27 -3.07663 0.00063 0.00017 0.00987 0.01006 -3.06656 D28 0.93285 -0.00008 -0.00076 0.00203 0.00127 0.93411 D29 3.13877 -0.00059 -0.00071 -0.01081 -0.01152 3.12724 D30 -1.06281 0.00018 -0.00028 0.00465 0.00438 -1.05843 D31 1.08722 0.00051 -0.00012 0.02804 0.02792 1.11515 D32 -0.98498 0.00042 -0.00029 0.02745 0.02717 -0.95782 D33 -3.07286 0.00039 -0.00015 0.02621 0.02607 -3.04679 D34 -3.00964 0.00020 0.00001 0.01677 0.01679 -2.99286 D35 1.20134 0.00011 -0.00017 0.01619 0.01603 1.21737 D36 -0.88654 0.00008 -0.00002 0.01495 0.01493 -0.87161 D37 -1.03013 -0.00021 -0.00062 0.01341 0.01278 -1.01735 D38 -3.10234 -0.00030 -0.00079 0.01283 0.01203 -3.09031 D39 1.09297 -0.00033 -0.00064 0.01159 0.01093 1.10390 D40 1.19791 -0.00047 0.00125 -0.02474 -0.02352 1.17440 D41 -0.83573 -0.00021 0.00152 -0.02063 -0.01912 -0.85485 D42 -2.88317 0.00046 0.00198 -0.01326 -0.01126 -2.89443 D43 1.95328 0.00016 0.00631 -0.01066 -0.00435 1.94893 Item Value Threshold Converged? Maximum Force 0.007241 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.147350 0.001800 NO RMS Displacement 0.037702 0.001200 NO Predicted change in Energy=-3.881764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.243430 -2.677141 0.170192 2 6 0 1.817994 -1.763987 0.028454 3 1 0 2.364163 -1.560668 0.947880 4 1 0 2.529749 -1.928938 -0.778305 5 6 0 0.890236 -0.614008 -0.313823 6 1 0 0.323949 -0.863428 -1.213279 7 6 0 -0.074587 -0.304872 0.824142 8 1 0 0.470778 0.189769 1.627103 9 1 0 -0.435242 -1.252006 1.223796 10 6 0 -1.297315 0.531150 0.483110 11 1 0 -1.932914 0.586513 1.365656 12 6 0 -1.049839 1.912011 -0.076508 13 1 0 -0.544810 1.863493 -1.036222 14 1 0 -0.409478 2.467896 0.605059 15 1 0 -1.990410 2.445994 -0.190359 16 8 0 1.616089 0.531726 -0.761195 17 8 0 2.401390 1.045133 0.315398 18 1 0 3.289306 0.849203 0.009760 19 8 0 -2.101505 -0.166032 -0.523585 20 8 0 -2.635168 -1.253705 -0.058054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088147 0.000000 3 H 1.762768 1.088569 0.000000 4 H 1.764673 1.088423 1.772782 0.000000 5 C 2.148380 1.516688 2.158824 2.152392 0.000000 6 H 2.459470 2.141280 3.052741 2.487985 1.091747 7 C 2.791501 2.518730 2.745876 3.462369 1.523618 8 H 3.307378 2.861439 2.666511 3.809760 2.142241 9 H 2.441112 2.601546 2.829854 3.641129 2.127959 10 C 4.104440 3.896090 4.242421 4.721188 2.594584 11 H 4.708474 4.624097 4.821804 5.553326 3.497438 12 C 5.136172 4.663523 4.976372 5.297062 3.193897 13 H 5.026986 4.458138 4.911585 4.888964 2.952834 14 H 5.421495 4.816943 4.903053 5.466709 3.468678 15 H 6.069120 5.681176 6.025880 6.318034 4.204399 16 O 3.362021 2.436106 2.803331 2.624869 1.428184 17 O 3.900933 2.883373 2.681719 3.171397 2.330719 18 H 4.080006 2.998978 2.746531 2.985974 2.828644 19 O 4.239762 4.268569 4.904325 4.961979 3.032357 20 O 4.137848 4.483138 5.108761 5.258429 3.592089 6 7 8 9 10 6 H 0.000000 7 C 2.149861 0.000000 8 H 3.032912 1.089421 0.000000 9 H 2.581995 1.089431 1.749927 0.000000 10 C 2.729666 1.519967 2.133404 2.114576 0.000000 11 H 3.721111 2.131005 2.450203 2.375563 1.089008 12 C 3.298880 2.583962 2.860190 3.475561 1.510362 13 H 2.867436 2.895492 3.305461 3.850458 2.156333 14 H 3.865487 2.801498 2.647506 3.771097 2.134036 15 H 4.165921 3.502407 3.801469 4.253656 2.144893 16 O 1.954600 2.464057 2.670700 3.365984 3.167999 17 O 3.208617 2.865623 2.485856 3.761451 3.738010 18 H 3.636245 3.648408 3.315833 4.445360 4.621938 19 O 2.616269 2.438040 3.371749 2.647472 1.464998 20 O 3.200505 2.869692 3.817103 2.546138 2.295303 11 12 13 14 15 11 H 0.000000 12 C 2.148628 0.000000 13 H 3.053937 1.085570 0.000000 14 H 2.537511 1.087936 1.754259 0.000000 15 H 2.425316 1.087554 1.773289 1.769892 0.000000 16 O 4.137864 3.079149 2.553180 3.117423 4.122755 17 O 4.483253 3.579951 3.343155 3.163722 4.637468 18 H 5.401762 4.468242 4.101623 4.081121 5.519528 19 O 2.040583 2.371528 2.608653 3.327818 2.635538 20 O 2.430332 3.540532 3.878574 4.386768 3.757790 16 17 18 19 20 16 O 0.000000 17 O 1.428053 0.000000 18 H 1.869443 0.959269 0.000000 19 O 3.789964 4.737813 5.511442 0.000000 20 O 4.664264 5.548967 6.286988 1.297901 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 1.214130 -2.684118 0.169244 2 6 0 1.794731 -1.774607 0.028686 3 1 0 2.340593 -1.574944 0.949095 4 1 0 2.506815 -1.943923 -0.776878 5 6 0 0.874894 -0.618687 -0.314955 6 1 0 0.308587 -0.864327 -1.215438 7 6 0 -0.089908 -0.303646 0.821408 8 1 0 0.457203 0.187361 1.625411 9 1 0 -0.457266 -1.248547 1.220243 10 6 0 -1.306706 0.540198 0.478438 11 1 0 -1.943463 0.599429 1.359898 12 6 0 -1.049492 1.919568 -0.080466 13 1 0 -0.543124 1.868028 -1.039318 14 1 0 -0.406788 2.471237 0.602319 15 1 0 -1.986451 2.459541 -0.195830 16 8 0 1.608787 0.522497 -0.760837 17 8 0 2.395475 1.030691 0.317215 18 1 0 3.282654 0.829180 0.013070 19 8 0 -2.113572 -0.151661 -0.529786 20 8 0 -2.654941 -1.236010 -0.065402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4400827 1.0731879 0.8395688 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 503.9352095765 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 = 503.9227105778 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001180 0.000242 0.001400 Ang= 0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865218614 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000288503 -0.000762538 0.000124112 2 6 0.000174429 -0.000294567 0.000174445 3 1 0.000575162 -0.000009148 0.000788267 4 1 0.000578724 -0.000138073 -0.000519769 5 6 0.000337191 0.000197843 -0.000543672 6 1 -0.000006002 0.000329073 -0.000843697 7 6 0.000170340 0.000046718 0.000339818 8 1 0.000368009 0.000546668 0.000726030 9 1 -0.000146833 -0.000624225 0.000484319 10 6 -0.000264470 -0.000368483 0.000064986 11 1 -0.000467490 0.000117323 0.000965530 12 6 0.000406236 -0.000410560 0.000223342 13 1 0.000696712 -0.000022617 -0.001202240 14 1 0.000409315 0.000325892 0.000419592 15 1 -0.000540162 0.000557368 -0.000347522 16 8 -0.000890227 0.001370678 -0.000455301 17 8 -0.003112770 0.000035580 0.000816450 18 1 0.002122431 -0.000858025 -0.000767865 19 8 0.000621464 0.001430281 -0.000924797 20 8 -0.000743556 -0.001469189 0.000477974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003112770 RMS 0.000770088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002597427 RMS 0.000750438 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-04 DEPred=-3.88D-04 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 8.4853D-01 4.5096D-01 Trust test= 5.40D-01 RLast= 1.50D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00345 0.00387 0.00455 0.00502 Eigenvalues --- 0.00586 0.01151 0.03191 0.03729 0.03963 Eigenvalues --- 0.04653 0.04736 0.05063 0.05592 0.05620 Eigenvalues --- 0.05698 0.05835 0.07558 0.08041 0.09005 Eigenvalues --- 0.12688 0.14516 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16050 0.17490 0.17958 Eigenvalues --- 0.19264 0.20495 0.21892 0.24535 0.27773 Eigenvalues --- 0.29001 0.29586 0.30138 0.30528 0.33914 Eigenvalues --- 0.34077 0.34095 0.34142 0.34174 0.34216 Eigenvalues --- 0.34234 0.34235 0.34375 0.34577 0.36370 Eigenvalues --- 0.36742 0.42197 0.54090 0.58920 RFO step: Lambda=-1.55170148D-04 EMin= 3.20189424D-03 Quartic linear search produced a step of -0.30830. Iteration 1 RMS(Cart)= 0.03023980 RMS(Int)= 0.00041431 Iteration 2 RMS(Cart)= 0.00057480 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05630 0.00081 0.00086 0.00043 0.00129 2.05759 R2 2.05710 0.00095 0.00062 0.00109 0.00171 2.05881 R3 2.05682 0.00078 0.00058 0.00086 0.00144 2.05826 R4 2.86612 0.00168 -0.00007 0.00448 0.00441 2.87053 R5 2.06310 0.00062 0.00058 0.00050 0.00108 2.06419 R6 2.87922 0.00061 -0.00074 0.00326 0.00252 2.88174 R7 2.69888 -0.00039 0.00047 -0.00085 -0.00037 2.69851 R8 2.05871 0.00097 0.00088 0.00068 0.00156 2.06027 R9 2.05873 0.00077 0.00079 0.00044 0.00123 2.05996 R10 2.87232 0.00007 -0.00077 0.00208 0.00131 2.87363 R11 2.05793 0.00106 0.00044 0.00158 0.00202 2.05995 R12 2.85417 0.00091 -0.00018 0.00284 0.00266 2.85683 R13 2.76844 0.00039 0.00217 -0.00217 0.00000 2.76844 R14 2.05143 0.00139 0.00089 0.00145 0.00233 2.05376 R15 2.05590 0.00067 0.00072 0.00038 0.00110 2.05700 R16 2.05518 0.00078 0.00071 0.00063 0.00134 2.05652 R17 2.69863 -0.00080 0.00551 -0.00950 -0.00400 2.69463 R18 1.81276 0.00238 0.00153 0.00101 0.00255 1.81530 R19 2.45268 0.00171 0.00375 -0.00356 0.00018 2.45286 A1 1.88772 -0.00019 0.00076 -0.00196 -0.00120 1.88652 A2 1.89089 -0.00011 0.00026 -0.00104 -0.00079 1.89011 A3 1.92057 0.00018 -0.00032 0.00144 0.00112 1.92169 A4 1.90314 -0.00016 -0.00020 -0.00057 -0.00077 1.90237 A5 1.93467 0.00025 0.00030 0.00072 0.00102 1.93569 A6 1.92585 0.00001 -0.00077 0.00130 0.00053 1.92638 A7 1.90709 -0.00021 0.00245 -0.00089 0.00158 1.90867 A8 1.95265 0.00044 0.00064 0.00104 0.00170 1.95435 A9 1.94773 0.00110 0.00003 0.00292 0.00296 1.95068 A10 1.91052 0.00048 0.00243 -0.00010 0.00234 1.91285 A11 1.76076 -0.00015 -0.00178 -0.00110 -0.00289 1.75788 A12 1.97472 -0.00169 -0.00371 -0.00215 -0.00586 1.96885 A13 1.90246 0.00073 -0.00008 -0.00134 -0.00143 1.90102 A14 1.88308 0.00089 0.00171 0.00341 0.00512 1.88820 A15 2.04141 -0.00254 -0.00325 -0.00267 -0.00593 2.03548 A16 1.86510 -0.00041 0.00108 -0.00096 0.00013 1.86523 A17 1.89478 0.00045 -0.00083 -0.00192 -0.00276 1.89202 A18 1.86940 0.00103 0.00176 0.00370 0.00547 1.87486 A19 1.89193 0.00048 0.00149 0.00087 0.00236 1.89429 A20 2.04226 -0.00167 -0.00111 -0.00538 -0.00647 2.03578 A21 1.91135 0.00065 -0.00186 0.00325 0.00139 1.91274 A22 1.92775 0.00070 0.00256 -0.00026 0.00230 1.93006 A23 1.83454 -0.00014 0.00096 0.00110 0.00204 1.83658 A24 1.84463 0.00011 -0.00203 0.00116 -0.00086 1.84377 A25 1.94221 -0.00005 0.00003 -0.00037 -0.00033 1.94187 A26 1.90865 -0.00009 -0.00084 0.00112 0.00028 1.90893 A27 1.92408 0.00046 -0.00019 0.00252 0.00233 1.92640 A28 1.87848 -0.00003 0.00023 -0.00111 -0.00088 1.87760 A29 1.90895 -0.00021 0.00054 -0.00185 -0.00132 1.90763 A30 1.90050 -0.00009 0.00025 -0.00041 -0.00016 1.90034 A31 1.90895 -0.00260 -0.00771 0.00623 -0.00148 1.90747 A32 1.76744 -0.00034 -0.00804 0.01211 0.00406 1.77150 A33 1.95848 0.00035 -0.00478 0.00932 0.00454 1.96302 D1 -1.01039 -0.00013 -0.00338 0.00437 0.00098 -1.00941 D2 1.10816 0.00062 0.00183 0.00431 0.00614 1.11430 D3 -2.94251 -0.00040 -0.00264 0.00465 0.00201 -2.94050 D4 -3.09775 -0.00016 -0.00431 0.00542 0.00111 -3.09664 D5 -0.97920 0.00059 0.00090 0.00537 0.00627 -0.97294 D6 1.25331 -0.00044 -0.00356 0.00570 0.00214 1.25545 D7 1.07533 -0.00014 -0.00375 0.00480 0.00105 1.07638 D8 -3.08930 0.00061 0.00147 0.00474 0.00621 -3.08310 D9 -0.85679 -0.00041 -0.00300 0.00508 0.00208 -0.85471 D10 1.28230 0.00024 -0.01218 -0.01607 -0.02825 1.25406 D11 -0.73694 -0.00014 -0.01434 -0.01607 -0.03040 -0.76734 D12 -2.84418 -0.00046 -0.01576 -0.02179 -0.03755 -2.88173 D13 -2.88431 0.00059 -0.00694 -0.01657 -0.02352 -2.90783 D14 1.37963 0.00022 -0.00910 -0.01657 -0.02568 1.35395 D15 -0.72761 -0.00010 -0.01053 -0.02229 -0.03282 -0.76043 D16 -0.93573 -0.00024 -0.00970 -0.01916 -0.02886 -0.96459 D17 -2.95498 -0.00061 -0.01186 -0.01916 -0.03102 -2.98599 D18 1.22097 -0.00093 -0.01329 -0.02487 -0.03816 1.18281 D19 -1.15284 -0.00019 -0.00296 -0.00498 -0.00793 -1.16077 D20 3.10671 -0.00032 -0.00484 -0.00456 -0.00940 3.09731 D21 1.06779 -0.00006 -0.00509 -0.00288 -0.00797 1.05982 D22 3.04855 0.00049 0.00103 0.02466 0.02569 3.07424 D23 -1.04150 0.00057 0.00497 0.02088 0.02585 -1.01566 D24 1.05600 0.00006 0.00007 0.02120 0.02126 1.07726 D25 -1.07401 -0.00005 -0.00214 0.01926 0.01712 -1.05689 D26 1.11912 0.00003 0.00180 0.01548 0.01728 1.13640 D27 -3.06656 -0.00048 -0.00310 0.01580 0.01269 -3.05387 D28 0.93411 0.00022 -0.00039 0.01910 0.01871 0.95282 D29 3.12724 0.00030 0.00355 0.01532 0.01887 -3.13707 D30 -1.05843 -0.00021 -0.00135 0.01564 0.01428 -1.04415 D31 1.11515 -0.00012 -0.00861 0.00325 -0.00536 1.10979 D32 -0.95782 0.00000 -0.00838 0.00412 -0.00425 -0.96206 D33 -3.04679 -0.00011 -0.00804 0.00237 -0.00566 -3.05245 D34 -2.99286 -0.00018 -0.00518 -0.00012 -0.00530 -2.99816 D35 1.21737 -0.00007 -0.00494 0.00076 -0.00419 1.21318 D36 -0.87161 -0.00018 -0.00460 -0.00099 -0.00560 -0.87721 D37 -1.01735 0.00004 -0.00394 0.00164 -0.00230 -1.01965 D38 -3.09031 0.00016 -0.00371 0.00252 -0.00119 -3.09150 D39 1.10390 0.00005 -0.00337 0.00077 -0.00260 1.10130 D40 1.17440 0.00077 0.00725 -0.00664 0.00062 1.17502 D41 -0.85485 -0.00002 0.00589 -0.00977 -0.00388 -0.85873 D42 -2.89443 -0.00080 0.00347 -0.01049 -0.00702 -2.90145 D43 1.94893 -0.00059 0.00134 -0.07881 -0.07747 1.87146 Item Value Threshold Converged? Maximum Force 0.002597 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.104521 0.001800 NO RMS Displacement 0.030455 0.001200 NO Predicted change in Energy=-1.230949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.281125 -2.679036 0.169300 2 6 0 1.835401 -1.752983 0.025224 3 1 0 2.379801 -1.538114 0.944144 4 1 0 2.549731 -1.904263 -0.782967 5 6 0 0.881561 -0.621381 -0.316958 6 1 0 0.317098 -0.882653 -1.214891 7 6 0 -0.083711 -0.323541 0.825416 8 1 0 0.464248 0.160591 1.634117 9 1 0 -0.451503 -1.272389 1.216181 10 6 0 -1.295863 0.530501 0.488211 11 1 0 -1.926281 0.602699 1.374568 12 6 0 -1.020459 1.903502 -0.081418 13 1 0 -0.516048 1.837796 -1.041831 14 1 0 -0.367707 2.451184 0.595953 15 1 0 -1.949449 2.457731 -0.200241 16 8 0 1.578399 0.539864 -0.769809 17 8 0 2.346080 1.077536 0.304842 18 1 0 3.238499 0.840177 0.040206 19 8 0 -2.116679 -0.155114 -0.512993 20 8 0 -2.668427 -1.234002 -0.047835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088831 0.000000 3 H 1.763286 1.089474 0.000000 4 H 1.765346 1.089186 1.773655 0.000000 5 C 2.151753 1.519020 2.162290 2.155398 0.000000 6 H 2.464208 2.144902 3.057091 2.492970 1.092321 7 C 2.800289 2.523212 2.749213 3.467073 1.524951 8 H 3.297948 2.851379 2.651604 3.801994 2.142971 9 H 2.465079 2.622838 2.856728 3.661047 2.133398 10 C 4.128402 3.903008 4.242352 4.725735 2.591584 11 H 4.744461 4.638989 4.828114 5.565474 3.499087 12 C 5.134179 4.640817 4.945529 5.266640 3.169888 13 H 5.009834 4.422851 4.871016 4.844483 2.919983 14 H 5.405538 4.780632 4.856391 5.420589 3.440165 15 H 6.079436 5.666219 6.001566 6.293582 4.184396 16 O 3.366247 2.440343 2.810315 2.630098 1.427988 17 O 3.906959 2.889778 2.692855 3.180554 2.327610 18 H 4.028999 2.948455 2.685280 2.946856 2.796225 19 O 4.287280 4.296719 4.924862 4.990770 3.040604 20 O 4.211203 4.534219 5.153747 5.312141 3.612498 6 7 8 9 10 6 H 0.000000 7 C 2.153162 0.000000 8 H 3.037575 1.090248 0.000000 9 H 2.579293 1.090083 1.751200 0.000000 10 C 2.738468 1.520661 2.132587 2.119740 0.000000 11 H 3.734209 2.134140 2.444883 2.390818 1.090077 12 C 3.291880 2.580613 2.860970 3.477607 1.511772 13 H 2.850425 2.888755 3.306765 3.843961 2.158277 14 H 3.855203 2.798644 2.648915 3.775805 2.135909 15 H 4.162321 3.502631 3.803637 4.261911 2.148337 16 O 1.952572 2.460248 2.676573 3.368816 3.137529 17 O 3.204481 2.852700 2.479728 3.765522 3.687359 18 H 3.616351 3.606643 3.270911 4.411572 4.566952 19 O 2.635382 2.439808 3.372082 2.647859 1.464997 20 O 3.224720 2.876154 3.819359 2.552246 2.298858 11 12 13 14 15 11 H 0.000000 12 C 2.152324 0.000000 13 H 3.058302 1.086803 0.000000 14 H 2.540137 1.088519 1.755160 0.000000 15 H 2.433455 1.088261 1.774044 1.770840 0.000000 16 O 4.109147 3.014540 2.478978 3.050538 4.055654 17 O 4.429769 3.487835 3.253198 3.055535 4.540001 18 H 5.339651 4.391374 4.032700 3.988599 5.439586 19 O 2.042895 2.371888 2.610245 3.328882 2.636804 20 O 2.438745 3.544130 3.880297 4.391853 3.764179 16 17 18 19 20 16 O 0.000000 17 O 1.425938 0.000000 18 H 1.871428 0.960616 0.000000 19 O 3.768627 4.701541 5.474903 0.000000 20 O 4.658689 5.532889 6.261129 1.297997 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 1.256190 -2.695316 0.160118 2 6 0 1.819238 -1.773536 0.022814 3 1 0 2.361399 -1.567729 0.945125 4 1 0 2.535812 -1.927381 -0.782904 5 6 0 0.876939 -0.631989 -0.318310 6 1 0 0.314213 -0.884117 -1.219940 7 6 0 -0.090765 -0.330921 0.821155 8 1 0 0.457818 0.144614 1.634521 9 1 0 -0.468641 -1.278280 1.205864 10 6 0 -1.293831 0.535338 0.482572 11 1 0 -1.927541 0.609001 1.366457 12 6 0 -1.003803 1.908470 -0.079429 13 1 0 -0.495705 1.842752 -1.037896 14 1 0 -0.349285 2.447234 0.603369 15 1 0 -1.927336 2.471421 -0.199778 16 8 0 1.585994 0.525139 -0.762657 17 8 0 2.353572 1.051042 0.317875 18 1 0 3.245039 0.807039 0.056088 19 8 0 -2.116172 -0.138372 -0.525439 20 8 0 -2.679473 -1.214485 -0.067759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4451589 1.0794193 0.8441834 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 504.6241191981 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 = 504.6115399308 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001736 -0.000179 0.000782 Ang= -0.22 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865316500 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000160071 -0.000253727 0.000088211 2 6 -0.000076970 0.000357916 -0.000023720 3 1 0.000221922 -0.000032109 0.000418804 4 1 0.000192625 -0.000030053 -0.000277307 5 6 -0.000525265 -0.000290856 -0.000143399 6 1 -0.000095545 -0.000033763 -0.000262741 7 6 0.000295086 -0.000012125 0.000082825 8 1 0.000147319 0.000238936 0.000267968 9 1 -0.000091990 -0.000321595 0.000068446 10 6 -0.000126629 -0.000317103 0.000329021 11 1 -0.000121329 0.000007013 0.000327313 12 6 -0.000279843 -0.000040341 -0.000245040 13 1 -0.000046366 0.000089637 -0.000174971 14 1 0.000208229 0.000061441 0.000166407 15 1 -0.000334134 0.000161348 0.000003878 16 8 0.000556617 0.000065070 -0.000320445 17 8 -0.001160275 0.000238174 0.000638204 18 1 0.001156613 -0.000297497 -0.000427747 19 8 0.000553461 0.001470269 -0.001434825 20 8 -0.000313454 -0.001060634 0.000919117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470269 RMS 0.000457631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341846 RMS 0.000328436 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.79D-05 DEPred=-1.23D-04 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 8.4853D-01 4.1413D-01 Trust test= 7.95D-01 RLast= 1.38D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00319 0.00373 0.00388 0.00449 0.00544 Eigenvalues --- 0.00588 0.01151 0.03357 0.03749 0.03966 Eigenvalues --- 0.04647 0.04736 0.05068 0.05584 0.05612 Eigenvalues --- 0.05690 0.05836 0.07621 0.08002 0.08948 Eigenvalues --- 0.12640 0.15155 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16025 0.16070 0.17401 0.17920 Eigenvalues --- 0.20242 0.20665 0.23946 0.26111 0.28157 Eigenvalues --- 0.28533 0.29130 0.30115 0.31416 0.33904 Eigenvalues --- 0.34072 0.34095 0.34138 0.34171 0.34219 Eigenvalues --- 0.34234 0.34249 0.34308 0.34597 0.35305 Eigenvalues --- 0.36177 0.41981 0.53006 0.59515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.85590556D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79741 0.20259 Iteration 1 RMS(Cart)= 0.01418701 RMS(Int)= 0.00004684 Iteration 2 RMS(Cart)= 0.00008061 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05759 0.00031 -0.00026 0.00121 0.00094 2.05854 R2 2.05881 0.00046 -0.00035 0.00160 0.00125 2.06006 R3 2.05826 0.00033 -0.00029 0.00125 0.00096 2.05922 R4 2.87053 0.00013 -0.00089 0.00178 0.00089 2.87142 R5 2.06419 0.00027 -0.00022 0.00102 0.00080 2.06498 R6 2.88174 0.00035 -0.00051 0.00155 0.00104 2.88278 R7 2.69851 0.00030 0.00008 0.00050 0.00057 2.69908 R8 2.06027 0.00038 -0.00032 0.00143 0.00112 2.06139 R9 2.05996 0.00034 -0.00025 0.00122 0.00097 2.06093 R10 2.87363 0.00060 -0.00027 0.00174 0.00147 2.87510 R11 2.05995 0.00034 -0.00041 0.00143 0.00102 2.06096 R12 2.85683 0.00027 -0.00054 0.00148 0.00094 2.85777 R13 2.76844 0.00003 0.00000 0.00043 0.00043 2.76887 R14 2.05376 0.00013 -0.00047 0.00119 0.00072 2.05448 R15 2.05700 0.00026 -0.00022 0.00101 0.00079 2.05779 R16 2.05652 0.00037 -0.00027 0.00130 0.00103 2.05755 R17 2.69463 0.00014 0.00081 -0.00015 0.00066 2.69529 R18 1.81530 0.00127 -0.00052 0.00277 0.00225 1.81755 R19 2.45286 0.00134 -0.00004 0.00220 0.00216 2.45502 A1 1.88652 -0.00009 0.00024 -0.00082 -0.00057 1.88594 A2 1.89011 0.00003 0.00016 -0.00021 -0.00005 1.89006 A3 1.92169 -0.00003 -0.00023 0.00007 -0.00016 1.92153 A4 1.90237 -0.00001 0.00016 -0.00007 0.00009 1.90245 A5 1.93569 0.00016 -0.00021 0.00112 0.00091 1.93660 A6 1.92638 -0.00006 -0.00011 -0.00014 -0.00024 1.92614 A7 1.90867 0.00012 -0.00032 0.00135 0.00103 1.90970 A8 1.95435 -0.00027 -0.00034 -0.00092 -0.00127 1.95308 A9 1.95068 -0.00030 -0.00060 -0.00103 -0.00164 1.94905 A10 1.91285 0.00007 -0.00047 0.00244 0.00197 1.91483 A11 1.75788 0.00003 0.00058 0.00013 0.00072 1.75859 A12 1.96885 0.00039 0.00119 -0.00161 -0.00043 1.96842 A13 1.90102 -0.00013 0.00029 0.00066 0.00096 1.90198 A14 1.88820 -0.00031 -0.00104 -0.00036 -0.00140 1.88680 A15 2.03548 0.00074 0.00120 -0.00006 0.00115 2.03663 A16 1.86523 0.00013 -0.00003 0.00009 0.00006 1.86529 A17 1.89202 -0.00018 0.00056 -0.00018 0.00039 1.89240 A18 1.87486 -0.00029 -0.00111 -0.00016 -0.00126 1.87360 A19 1.89429 -0.00036 -0.00048 -0.00046 -0.00094 1.89336 A20 2.03578 0.00091 0.00131 0.00094 0.00225 2.03804 A21 1.91274 -0.00020 -0.00028 -0.00040 -0.00068 1.91207 A22 1.93006 -0.00022 -0.00047 0.00041 -0.00006 1.93000 A23 1.83658 0.00027 -0.00041 0.00160 0.00119 1.83777 A24 1.84377 -0.00045 0.00017 -0.00203 -0.00185 1.84192 A25 1.94187 0.00017 0.00007 0.00069 0.00076 1.94263 A26 1.90893 -0.00009 -0.00006 -0.00038 -0.00044 1.90849 A27 1.92640 -0.00009 -0.00047 0.00029 -0.00018 1.92622 A28 1.87760 -0.00001 0.00018 -0.00009 0.00008 1.87769 A29 1.90763 -0.00006 0.00027 -0.00066 -0.00039 1.90724 A30 1.90034 0.00007 0.00003 0.00014 0.00017 1.90051 A31 1.90747 -0.00042 0.00030 -0.00292 -0.00262 1.90485 A32 1.77150 -0.00012 -0.00082 -0.00044 -0.00126 1.77024 A33 1.96302 -0.00124 -0.00092 -0.00264 -0.00356 1.95947 D1 -1.00941 -0.00002 -0.00020 0.00048 0.00028 -1.00913 D2 1.11430 -0.00002 -0.00124 0.00389 0.00265 1.11694 D3 -2.94050 0.00004 -0.00041 0.00011 -0.00030 -2.94080 D4 -3.09664 0.00001 -0.00023 0.00074 0.00052 -3.09612 D5 -0.97294 0.00001 -0.00127 0.00416 0.00289 -0.97005 D6 1.25545 0.00007 -0.00043 0.00037 -0.00006 1.25539 D7 1.07638 -0.00004 -0.00021 0.00018 -0.00003 1.07635 D8 -3.08310 -0.00005 -0.00126 0.00359 0.00234 -3.08076 D9 -0.85471 0.00002 -0.00042 -0.00019 -0.00061 -0.85532 D10 1.25406 -0.00011 0.00572 0.00901 0.01473 1.26879 D11 -0.76734 -0.00003 0.00616 0.00875 0.01491 -0.75243 D12 -2.88173 0.00009 0.00761 0.00928 0.01688 -2.86484 D13 -2.90783 -0.00008 0.00477 0.01180 0.01656 -2.89127 D14 1.35395 0.00000 0.00520 0.01154 0.01674 1.37070 D15 -0.76043 0.00011 0.00665 0.01206 0.01871 -0.74172 D16 -0.96459 0.00020 0.00585 0.01252 0.01837 -0.94622 D17 -2.98599 0.00028 0.00628 0.01226 0.01855 -2.96745 D18 1.18281 0.00040 0.00773 0.01279 0.02052 1.20333 D19 -1.16077 0.00013 0.00161 -0.00053 0.00107 -1.15970 D20 3.09731 0.00010 0.00190 -0.00174 0.00016 3.09747 D21 1.05982 -0.00016 0.00161 -0.00398 -0.00236 1.05746 D22 3.07424 -0.00018 -0.00520 -0.00172 -0.00693 3.06731 D23 -1.01566 -0.00009 -0.00524 -0.00083 -0.00607 -1.02173 D24 1.07726 -0.00020 -0.00431 -0.00317 -0.00747 1.06979 D25 -1.05689 0.00004 -0.00347 -0.00103 -0.00450 -1.06139 D26 1.13640 0.00013 -0.00350 -0.00014 -0.00364 1.13276 D27 -3.05387 0.00001 -0.00257 -0.00247 -0.00504 -3.05891 D28 0.95282 -0.00005 -0.00379 -0.00110 -0.00489 0.94794 D29 -3.13707 0.00004 -0.00382 -0.00021 -0.00403 -3.14110 D30 -1.04415 -0.00007 -0.00289 -0.00254 -0.00543 -1.04958 D31 1.10979 0.00004 0.00109 0.00432 0.00540 1.11519 D32 -0.96206 0.00000 0.00086 0.00425 0.00511 -0.95695 D33 -3.05245 0.00003 0.00115 0.00414 0.00529 -3.04716 D34 -2.99816 0.00008 0.00107 0.00480 0.00587 -2.99229 D35 1.21318 0.00004 0.00085 0.00474 0.00558 1.21876 D36 -0.87721 0.00007 0.00113 0.00462 0.00576 -0.87145 D37 -1.01965 0.00006 0.00047 0.00578 0.00625 -1.01340 D38 -3.09150 0.00002 0.00024 0.00572 0.00596 -3.08554 D39 1.10130 0.00005 0.00053 0.00561 0.00613 1.10743 D40 1.17502 -0.00040 -0.00013 -0.00539 -0.00552 1.16950 D41 -0.85873 -0.00002 0.00079 -0.00552 -0.00474 -0.86347 D42 -2.90145 0.00031 0.00142 -0.00580 -0.00438 -2.90583 D43 1.87146 0.00008 0.01570 -0.01742 -0.00173 1.86973 Item Value Threshold Converged? Maximum Force 0.001342 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.042081 0.001800 NO RMS Displacement 0.014187 0.001200 NO Predicted change in Energy=-2.347041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.267704 -2.678534 0.160697 2 6 0 1.829622 -1.755760 0.021489 3 1 0 2.374102 -1.549405 0.943094 4 1 0 2.544702 -1.909309 -0.786298 5 6 0 0.884770 -0.615379 -0.318557 6 1 0 0.319499 -0.868149 -1.218924 7 6 0 -0.077997 -0.313631 0.825639 8 1 0 0.470443 0.177746 1.630433 9 1 0 -0.440356 -1.262485 1.222847 10 6 0 -1.296898 0.532023 0.488111 11 1 0 -1.926648 0.600659 1.375887 12 6 0 -1.034697 1.906609 -0.085229 13 1 0 -0.536552 1.843938 -1.049538 14 1 0 -0.380783 2.459401 0.587526 15 1 0 -1.968790 2.454538 -0.198127 16 8 0 1.593514 0.541620 -0.764711 17 8 0 2.362690 1.064683 0.316524 18 1 0 3.254188 0.817908 0.053073 19 8 0 -2.112989 -0.161191 -0.512056 20 8 0 -2.649709 -1.247179 -0.042660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089331 0.000000 3 H 1.763858 1.090136 0.000000 4 H 1.766134 1.089695 1.774663 0.000000 5 C 2.152425 1.519489 2.163857 2.156018 0.000000 6 H 2.465753 2.146381 3.059383 2.494536 1.092742 7 C 2.801040 2.522976 2.748404 3.467431 1.525502 8 H 3.309696 2.859112 2.660715 3.807747 2.144592 9 H 2.459843 2.615222 2.842844 3.655902 2.133221 10 C 4.122143 3.902156 4.244478 4.726745 2.593631 11 H 4.736420 4.636451 4.827685 5.564886 3.500565 12 C 5.136640 4.650663 4.961995 5.278715 3.177927 13 H 5.017246 4.438886 4.894616 4.863156 2.933041 14 H 5.412768 4.793107 4.877124 5.434288 3.446285 15 H 6.078822 5.674749 6.016199 6.305610 4.193053 16 O 3.366291 2.439634 2.810391 2.629121 1.428291 17 O 3.903197 2.885500 2.688154 3.177102 2.325980 18 H 4.022786 2.941795 2.677846 2.940345 2.794023 19 O 4.268336 4.286199 4.917172 4.982490 3.038138 20 O 4.175675 4.508568 5.128522 5.288982 3.601088 6 7 8 9 10 6 H 0.000000 7 C 2.155396 0.000000 8 H 3.039000 1.090840 0.000000 9 H 2.587495 1.090598 1.752127 0.000000 10 C 2.736273 1.521439 2.133989 2.119849 0.000000 11 H 3.733044 2.134528 2.447385 2.388261 1.090615 12 C 3.289133 2.583490 2.863200 3.479578 1.512268 13 H 2.849023 2.895111 3.312474 3.850046 2.159540 14 H 3.850487 2.799657 2.649186 3.776190 2.136337 15 H 4.161556 3.505133 3.804901 4.262809 2.149052 16 O 1.953681 2.460612 2.670282 3.367760 3.150260 17 O 3.204383 2.848842 2.468525 3.754225 3.702129 18 H 3.615683 3.602873 3.262991 4.398416 4.580761 19 O 2.629914 2.440053 3.373316 2.649611 1.465225 20 O 3.216125 2.870394 3.816413 2.546170 2.297254 11 12 13 14 15 11 H 0.000000 12 C 2.153124 0.000000 13 H 3.059542 1.087184 0.000000 14 H 2.542859 1.088937 1.755859 0.000000 15 H 2.432317 1.088807 1.774554 1.771734 0.000000 16 O 4.120338 3.038484 2.512835 3.066639 4.082926 17 O 4.442521 3.523136 3.298328 3.089550 4.578022 18 H 5.351458 4.427068 4.078994 4.024071 5.479157 19 O 2.044374 2.370800 2.606642 3.328231 2.638444 20 O 2.439180 3.543509 3.877402 4.391343 3.767032 16 17 18 19 20 16 O 0.000000 17 O 1.426288 0.000000 18 H 1.871616 0.961807 0.000000 19 O 3.780997 4.713917 5.484942 0.000000 20 O 4.661126 5.531534 6.255378 1.299143 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 1.241675 -2.691261 0.153090 2 6 0 1.811169 -1.772393 0.018924 3 1 0 2.353699 -1.573103 0.943230 4 1 0 2.528124 -1.928895 -0.786631 5 6 0 0.876379 -0.623740 -0.321094 6 1 0 0.312623 -0.869351 -1.224388 7 6 0 -0.088400 -0.318198 0.820397 8 1 0 0.460717 0.166438 1.628809 9 1 0 -0.459525 -1.265483 1.213233 10 6 0 -1.299495 0.537831 0.480929 11 1 0 -1.932078 0.608518 1.366528 12 6 0 -1.024594 1.912152 -0.087071 13 1 0 -0.523273 1.848679 -1.049682 14 1 0 -0.369033 2.457805 0.589896 15 1 0 -1.954027 2.467580 -0.201774 16 8 0 1.595656 0.529178 -0.760907 17 8 0 2.364692 1.042942 0.324877 18 1 0 3.255271 0.790162 0.064024 19 8 0 -2.117054 -0.145972 -0.524503 20 8 0 -2.663860 -1.229274 -0.060573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4414087 1.0781988 0.8430519 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 504.3352322206 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 = 504.3226676144 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000602 -0.000008 -0.000887 Ang= 0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865336097 A.U. after 15 cycles NFock= 15 Conv=0.96D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000005811 0.000007037 0.000010051 2 6 -0.000044800 0.000045895 -0.000071175 3 1 -0.000049460 -0.000027650 0.000026504 4 1 -0.000001130 0.000003864 -0.000023844 5 6 -0.000296045 -0.000130950 0.000033823 6 1 0.000025599 -0.000043660 0.000071882 7 6 -0.000015518 -0.000102217 0.000124690 8 1 -0.000012705 -0.000003793 -0.000125849 9 1 -0.000039638 0.000057621 0.000009382 10 6 0.000061854 -0.000142135 -0.000002925 11 1 0.000015322 0.000007195 -0.000045412 12 6 0.000087686 -0.000030923 0.000122180 13 1 0.000027307 -0.000064293 -0.000055416 14 1 0.000013486 0.000003642 -0.000019899 15 1 0.000015607 -0.000028573 -0.000026686 16 8 0.000046343 0.000269754 0.000125509 17 8 0.000089015 0.000065504 -0.000127118 18 1 0.000110921 0.000083248 0.000010710 19 8 0.000177151 0.000441908 -0.000213531 20 8 -0.000216806 -0.000411474 0.000177123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441908 RMS 0.000122022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000633010 RMS 0.000134216 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.96D-05 DEPred=-2.35D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 8.4853D-01 1.7682D-01 Trust test= 8.35D-01 RLast= 5.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00309 0.00382 0.00403 0.00488 0.00545 Eigenvalues --- 0.00582 0.01170 0.03390 0.03787 0.04048 Eigenvalues --- 0.04618 0.04756 0.05028 0.05569 0.05608 Eigenvalues --- 0.05692 0.05840 0.07620 0.08018 0.08954 Eigenvalues --- 0.12680 0.14992 0.15978 0.16000 0.16000 Eigenvalues --- 0.16023 0.16050 0.16097 0.17294 0.17901 Eigenvalues --- 0.20235 0.20572 0.23943 0.26164 0.28258 Eigenvalues --- 0.29035 0.29993 0.30749 0.33056 0.33839 Eigenvalues --- 0.33953 0.34094 0.34144 0.34176 0.34213 Eigenvalues --- 0.34232 0.34248 0.34479 0.34816 0.35866 Eigenvalues --- 0.38145 0.43177 0.51385 0.57935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.18943330D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81644 0.15372 0.02984 Iteration 1 RMS(Cart)= 0.00513314 RMS(Int)= 0.00004875 Iteration 2 RMS(Cart)= 0.00004837 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05854 -0.00001 -0.00021 0.00040 0.00019 2.05873 R2 2.06006 -0.00001 -0.00028 0.00055 0.00027 2.06033 R3 2.05922 0.00002 -0.00022 0.00046 0.00024 2.05947 R4 2.87142 -0.00009 -0.00029 0.00023 -0.00007 2.87135 R5 2.06498 -0.00006 -0.00018 0.00020 0.00003 2.06501 R6 2.88278 -0.00017 -0.00027 -0.00002 -0.00029 2.88249 R7 2.69908 0.00046 -0.00009 0.00106 0.00096 2.70004 R8 2.06139 -0.00010 -0.00025 0.00027 0.00002 2.06141 R9 2.06093 -0.00003 -0.00022 0.00035 0.00014 2.06107 R10 2.87510 -0.00025 -0.00031 -0.00010 -0.00041 2.87470 R11 2.06096 -0.00005 -0.00025 0.00038 0.00013 2.06109 R12 2.85777 -0.00009 -0.00025 0.00020 -0.00006 2.85772 R13 2.76887 0.00003 -0.00008 0.00015 0.00007 2.76894 R14 2.05448 0.00007 -0.00020 0.00052 0.00032 2.05480 R15 2.05779 0.00000 -0.00018 0.00034 0.00016 2.05795 R16 2.05755 -0.00003 -0.00023 0.00040 0.00017 2.05771 R17 2.69529 0.00008 0.00000 0.00010 0.00010 2.69539 R18 1.81755 0.00008 -0.00049 0.00111 0.00063 1.81818 R19 2.45502 0.00050 -0.00040 0.00146 0.00105 2.45608 A1 1.88594 -0.00002 0.00014 -0.00055 -0.00041 1.88553 A2 1.89006 0.00001 0.00003 0.00000 0.00003 1.89009 A3 1.92153 0.00000 0.00000 -0.00014 -0.00014 1.92139 A4 1.90245 0.00003 0.00001 0.00032 0.00033 1.90278 A5 1.93660 0.00000 -0.00020 0.00043 0.00023 1.93683 A6 1.92614 -0.00001 0.00003 -0.00007 -0.00004 1.92610 A7 1.90970 -0.00005 -0.00024 0.00004 -0.00020 1.90950 A8 1.95308 0.00006 0.00018 -0.00010 0.00009 1.95317 A9 1.94905 0.00007 0.00021 0.00009 0.00030 1.94935 A10 1.91483 -0.00002 -0.00043 0.00041 -0.00002 1.91480 A11 1.75859 0.00000 -0.00005 0.00002 -0.00002 1.75857 A12 1.96842 -0.00007 0.00025 -0.00042 -0.00017 1.96825 A13 1.90198 0.00008 -0.00013 -0.00020 -0.00033 1.90165 A14 1.88680 0.00023 0.00010 0.00117 0.00127 1.88808 A15 2.03663 -0.00050 -0.00003 -0.00182 -0.00185 2.03478 A16 1.86529 -0.00005 -0.00001 0.00071 0.00069 1.86598 A17 1.89240 0.00015 0.00001 -0.00014 -0.00013 1.89227 A18 1.87360 0.00012 0.00007 0.00050 0.00057 1.87417 A19 1.89336 0.00010 0.00010 0.00044 0.00054 1.89390 A20 2.03804 -0.00032 -0.00022 -0.00087 -0.00109 2.03695 A21 1.91207 0.00016 0.00008 0.00014 0.00022 1.91229 A22 1.93000 0.00012 -0.00006 0.00070 0.00064 1.93064 A23 1.83777 -0.00006 -0.00028 0.00087 0.00059 1.83836 A24 1.84192 0.00003 0.00037 -0.00114 -0.00077 1.84115 A25 1.94263 -0.00010 -0.00013 -0.00033 -0.00046 1.94217 A26 1.90849 0.00004 0.00007 0.00011 0.00018 1.90867 A27 1.92622 0.00001 -0.00004 0.00009 0.00006 1.92628 A28 1.87769 0.00002 0.00001 0.00003 0.00004 1.87773 A29 1.90724 0.00002 0.00011 -0.00025 -0.00014 1.90710 A30 1.90051 0.00001 -0.00003 0.00036 0.00034 1.90085 A31 1.90485 0.00063 0.00052 0.00076 0.00128 1.90614 A32 1.77024 0.00016 0.00011 0.00035 0.00047 1.77070 A33 1.95947 0.00002 0.00052 -0.00139 -0.00088 1.95859 D1 -1.00913 0.00001 -0.00008 0.00211 0.00203 -1.00710 D2 1.11694 -0.00001 -0.00067 0.00259 0.00192 1.11887 D3 -2.94080 0.00000 -0.00001 0.00201 0.00201 -2.93879 D4 -3.09612 0.00004 -0.00013 0.00262 0.00249 -3.09363 D5 -0.97005 0.00002 -0.00072 0.00310 0.00238 -0.96767 D6 1.25539 0.00003 -0.00005 0.00252 0.00247 1.25786 D7 1.07635 0.00001 -0.00003 0.00198 0.00195 1.07830 D8 -3.08076 -0.00001 -0.00061 0.00246 0.00184 -3.07892 D9 -0.85532 0.00000 0.00005 0.00188 0.00193 -0.85339 D10 1.26879 0.00010 -0.00186 0.00381 0.00195 1.27074 D11 -0.75243 -0.00001 -0.00183 0.00244 0.00061 -0.75182 D12 -2.86484 0.00000 -0.00198 0.00212 0.00014 -2.86471 D13 -2.89127 0.00006 -0.00234 0.00408 0.00174 -2.88952 D14 1.37070 -0.00004 -0.00231 0.00272 0.00041 1.37110 D15 -0.74172 -0.00004 -0.00246 0.00239 -0.00007 -0.74179 D16 -0.94622 0.00001 -0.00251 0.00412 0.00161 -0.94461 D17 -2.96745 -0.00010 -0.00248 0.00275 0.00028 -2.96717 D18 1.20333 -0.00009 -0.00263 0.00243 -0.00020 1.20313 D19 -1.15970 0.00002 0.00004 0.00324 0.00328 -1.15642 D20 3.09747 0.00004 0.00025 0.00314 0.00339 3.10086 D21 1.05746 0.00010 0.00067 0.00283 0.00350 1.06096 D22 3.06731 0.00010 0.00051 0.00335 0.00385 3.07116 D23 -1.02173 0.00010 0.00034 0.00401 0.00435 -1.01737 D24 1.06979 0.00003 0.00074 0.00201 0.00274 1.07253 D25 -1.06139 -0.00003 0.00031 0.00164 0.00195 -1.05943 D26 1.13276 -0.00003 0.00015 0.00230 0.00246 1.13521 D27 -3.05891 -0.00010 0.00055 0.00030 0.00084 -3.05806 D28 0.94794 0.00005 0.00034 0.00265 0.00299 0.95093 D29 -3.14110 0.00005 0.00018 0.00332 0.00349 -3.13761 D30 -1.04958 -0.00002 0.00057 0.00131 0.00188 -1.04770 D31 1.11519 0.00001 -0.00083 0.00143 0.00060 1.11579 D32 -0.95695 0.00003 -0.00081 0.00153 0.00072 -0.95623 D33 -3.04716 -0.00002 -0.00080 0.00096 0.00016 -3.04701 D34 -2.99229 0.00000 -0.00092 0.00196 0.00104 -2.99125 D35 1.21876 0.00001 -0.00090 0.00206 0.00116 1.21992 D36 -0.87145 -0.00003 -0.00089 0.00148 0.00059 -0.87086 D37 -1.01340 0.00000 -0.00108 0.00269 0.00161 -1.01179 D38 -3.08554 0.00001 -0.00106 0.00279 0.00173 -3.08381 D39 1.10743 -0.00003 -0.00105 0.00222 0.00117 1.10860 D40 1.16950 0.00016 0.00099 -0.00037 0.00062 1.17012 D41 -0.86347 -0.00001 0.00099 -0.00142 -0.00043 -0.86390 D42 -2.90583 -0.00012 0.00101 -0.00209 -0.00108 -2.90691 D43 1.86973 0.00013 0.00263 0.01817 0.02080 1.89053 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.030522 0.001800 NO RMS Displacement 0.005134 0.001200 NO Predicted change in Energy=-4.452846D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.265921 -2.679403 0.155344 2 6 0 1.828035 -1.755934 0.020835 3 1 0 2.370485 -1.553395 0.944652 4 1 0 2.544769 -1.906196 -0.786278 5 6 0 0.883553 -0.614535 -0.316654 6 1 0 0.318741 -0.865052 -1.217956 7 6 0 -0.079736 -0.315638 0.827647 8 1 0 0.468218 0.175311 1.633048 9 1 0 -0.442811 -1.264857 1.223529 10 6 0 -1.297352 0.531011 0.488950 11 1 0 -1.927392 0.602166 1.376406 12 6 0 -1.031737 1.903820 -0.086995 13 1 0 -0.534131 1.837552 -1.051531 14 1 0 -0.375890 2.456228 0.584330 15 1 0 -1.964501 2.453972 -0.200916 16 8 0 1.592580 0.544130 -0.759649 17 8 0 2.365346 1.063244 0.320997 18 1 0 3.258066 0.834060 0.044891 19 8 0 -2.113856 -0.161711 -0.511276 20 8 0 -2.652491 -1.246671 -0.040154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089431 0.000000 3 H 1.763793 1.090281 0.000000 4 H 1.766339 1.089824 1.775095 0.000000 5 C 2.152363 1.519453 2.164098 2.156055 0.000000 6 H 2.464746 2.146216 3.059468 2.495101 1.092756 7 C 2.801816 2.522894 2.747602 3.467371 1.525349 8 H 3.311998 2.859728 2.661002 3.807608 2.144225 9 H 2.462058 2.616175 2.841771 3.657359 2.134086 10 C 4.121702 3.900936 4.243282 4.725261 2.591838 11 H 4.738876 4.636965 4.827484 5.565008 3.499747 12 C 5.132630 4.645829 4.959006 5.272250 3.172253 13 H 5.009952 4.432036 4.890814 4.854445 2.926193 14 H 5.408723 4.787184 4.873344 5.425824 3.439122 15 H 6.075697 5.670610 6.013603 6.299780 4.188143 16 O 3.366761 2.440264 2.812363 2.628967 1.428800 17 O 3.904303 2.885579 2.689939 3.174245 2.327500 18 H 4.040453 2.958655 2.701353 2.951040 2.804899 19 O 4.266855 4.285230 4.915875 4.982133 3.037662 20 O 4.176709 4.509788 5.127788 5.291804 3.602729 6 7 8 9 10 6 H 0.000000 7 C 2.155256 0.000000 8 H 3.038572 1.090851 0.000000 9 H 2.588562 1.090671 1.752644 0.000000 10 C 2.733912 1.521223 2.133711 2.120139 0.000000 11 H 3.732098 2.134791 2.446838 2.390215 1.090684 12 C 3.281694 2.582415 2.862893 3.479197 1.512239 13 H 2.838865 2.893788 3.312811 3.848269 2.159314 14 H 3.842089 2.798241 2.648568 3.776179 2.136504 15 H 4.154935 3.504428 3.804450 4.263129 2.149135 16 O 1.954099 2.460762 2.669311 3.368716 3.148155 17 O 3.205510 2.852444 2.471639 3.757707 3.704975 18 H 3.622346 3.615997 3.277110 4.414876 4.587032 19 O 2.628995 2.440093 3.373250 2.649315 1.465262 20 O 3.218862 2.870361 3.815817 2.545567 2.297065 11 12 13 14 15 11 H 0.000000 12 C 2.153611 0.000000 13 H 3.059777 1.087352 0.000000 14 H 2.544030 1.089022 1.756088 0.000000 15 H 2.432798 1.088896 1.774676 1.772089 0.000000 16 O 4.117804 3.031215 2.506200 3.055696 4.075844 17 O 4.444556 3.523237 3.300054 3.086118 4.577563 18 H 5.358702 4.423143 4.073070 4.015976 5.473549 19 O 2.044901 2.370108 2.604699 3.327835 2.638262 20 O 2.439387 3.543251 3.875920 4.391395 3.767484 16 17 18 19 20 16 O 0.000000 17 O 1.426340 0.000000 18 H 1.872215 0.962138 0.000000 19 O 3.781213 4.717674 5.491669 0.000000 20 O 4.663182 5.535777 6.266686 1.299700 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 1.235503 -2.694123 0.144514 2 6 0 1.806771 -1.775520 0.015361 3 1 0 2.347869 -1.581492 0.941795 4 1 0 2.524877 -1.929594 -0.789810 5 6 0 0.874286 -0.624023 -0.321187 6 1 0 0.310295 -0.865896 -1.225359 7 6 0 -0.090141 -0.320224 0.820862 8 1 0 0.459596 0.162578 1.629964 9 1 0 -0.463539 -1.267412 1.211979 10 6 0 -1.298523 0.539122 0.481071 11 1 0 -1.930967 0.612981 1.366594 12 6 0 -1.017954 1.911456 -0.088882 13 1 0 -0.517621 1.844017 -1.051925 14 1 0 -0.359279 2.455187 0.586746 15 1 0 -1.945081 2.470808 -0.204006 16 8 0 1.595759 0.529504 -0.757445 17 8 0 2.369599 1.037341 0.327782 18 1 0 3.261079 0.800745 0.053928 19 8 0 -2.118018 -0.142195 -0.524527 20 8 0 -2.668511 -1.223733 -0.059281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4443601 1.0775332 0.8428914 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 504.3292373212 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 = 504.3166777966 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000415 -0.000019 0.000982 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865338541 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002908 0.000052673 -0.000032414 2 6 0.000033399 -0.000002443 -0.000009458 3 1 -0.000060781 0.000018256 -0.000126381 4 1 -0.000042709 0.000011434 0.000071377 5 6 0.000136485 -0.000136858 0.000130982 6 1 0.000061476 0.000037276 0.000055263 7 6 0.000009164 0.000027406 0.000043062 8 1 -0.000016400 -0.000044098 -0.000069218 9 1 0.000034102 0.000100224 -0.000019521 10 6 0.000013750 0.000012049 -0.000075759 11 1 0.000007762 -0.000000806 -0.000129067 12 6 0.000027162 0.000105275 0.000091079 13 1 -0.000059562 -0.000003738 0.000073041 14 1 -0.000031361 -0.000007368 -0.000074949 15 1 0.000063455 -0.000045039 0.000003299 16 8 0.000004624 0.000023018 -0.000117040 17 8 0.000231700 -0.000033813 0.000028287 18 1 -0.000336362 -0.000013946 0.000033682 19 8 -0.000003381 -0.000050642 0.000205257 20 8 -0.000075431 -0.000048859 -0.000081522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336362 RMS 0.000084105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318095 RMS 0.000068840 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.44D-06 DEPred=-4.45D-06 R= 5.49D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 8.4853D-01 7.4842D-02 Trust test= 5.49D-01 RLast= 2.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00269 0.00377 0.00405 0.00475 0.00581 Eigenvalues --- 0.00678 0.01198 0.03393 0.03800 0.04059 Eigenvalues --- 0.04704 0.04746 0.05218 0.05544 0.05619 Eigenvalues --- 0.05692 0.05830 0.07612 0.08006 0.08940 Eigenvalues --- 0.12599 0.15500 0.15948 0.16000 0.16016 Eigenvalues --- 0.16028 0.16071 0.16119 0.17266 0.17887 Eigenvalues --- 0.20229 0.20756 0.25798 0.26461 0.28934 Eigenvalues --- 0.29275 0.29935 0.31058 0.33655 0.33894 Eigenvalues --- 0.34001 0.34117 0.34152 0.34188 0.34229 Eigenvalues --- 0.34246 0.34261 0.34748 0.35417 0.36104 Eigenvalues --- 0.37489 0.43146 0.52848 0.56567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.27601393D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68534 0.27757 0.03739 -0.00030 Iteration 1 RMS(Cart)= 0.00315030 RMS(Int)= 0.00000942 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 -0.00005 -0.00009 0.00001 -0.00008 2.05865 R2 2.06033 -0.00013 -0.00013 -0.00010 -0.00023 2.06010 R3 2.05947 -0.00008 -0.00011 -0.00002 -0.00013 2.05934 R4 2.87135 -0.00012 -0.00001 -0.00028 -0.00029 2.87106 R5 2.06501 -0.00009 -0.00004 -0.00014 -0.00018 2.06483 R6 2.88249 -0.00001 0.00005 -0.00011 -0.00005 2.88244 R7 2.70004 -0.00006 -0.00032 0.00042 0.00010 2.70014 R8 2.06141 -0.00008 -0.00005 -0.00013 -0.00018 2.06123 R9 2.06107 -0.00011 -0.00008 -0.00012 -0.00020 2.06087 R10 2.87470 0.00002 0.00007 -0.00008 -0.00001 2.87468 R11 2.06109 -0.00011 -0.00008 -0.00013 -0.00021 2.06088 R12 2.85772 0.00001 -0.00002 0.00004 0.00003 2.85774 R13 2.76894 0.00001 -0.00004 0.00005 0.00001 2.76896 R14 2.05480 -0.00009 -0.00013 -0.00001 -0.00014 2.05466 R15 2.05795 -0.00007 -0.00008 -0.00004 -0.00012 2.05783 R16 2.05771 -0.00008 -0.00009 -0.00005 -0.00014 2.05757 R17 2.69539 -0.00003 -0.00006 -0.00002 -0.00008 2.69531 R18 1.81818 -0.00032 -0.00028 -0.00005 -0.00033 1.81785 R19 2.45608 0.00004 -0.00041 0.00060 0.00019 2.45626 A1 1.88553 0.00005 0.00015 0.00000 0.00015 1.88568 A2 1.89009 0.00001 -0.00001 0.00005 0.00004 1.89014 A3 1.92139 -0.00003 0.00005 -0.00019 -0.00014 1.92125 A4 1.90278 0.00000 -0.00011 0.00012 0.00001 1.90280 A5 1.93683 -0.00005 -0.00011 -0.00007 -0.00017 1.93666 A6 1.92610 0.00003 0.00002 0.00009 0.00011 1.92621 A7 1.90950 -0.00003 0.00002 -0.00025 -0.00023 1.90928 A8 1.95317 0.00005 0.00002 0.00022 0.00024 1.95341 A9 1.94935 0.00000 -0.00003 0.00013 0.00010 1.94945 A10 1.91480 0.00001 -0.00007 0.00009 0.00002 1.91483 A11 1.75857 0.00000 -0.00002 -0.00008 -0.00010 1.75847 A12 1.96825 -0.00004 0.00007 -0.00015 -0.00008 1.96817 A13 1.90165 -0.00006 0.00007 -0.00034 -0.00027 1.90138 A14 1.88808 -0.00001 -0.00035 0.00058 0.00023 1.88831 A15 2.03478 0.00009 0.00054 -0.00051 0.00003 2.03481 A16 1.86598 0.00001 -0.00022 0.00023 0.00001 1.86599 A17 1.89227 0.00000 0.00003 0.00010 0.00012 1.89240 A18 1.87417 -0.00005 -0.00013 0.00002 -0.00011 1.87405 A19 1.89390 0.00003 -0.00014 0.00028 0.00014 1.89405 A20 2.03695 -0.00001 0.00026 -0.00031 -0.00005 2.03689 A21 1.91229 0.00001 -0.00004 0.00036 0.00032 1.91261 A22 1.93064 -0.00003 -0.00020 -0.00004 -0.00024 1.93040 A23 1.83836 -0.00005 -0.00023 -0.00023 -0.00046 1.83789 A24 1.84115 0.00004 0.00031 -0.00006 0.00026 1.84140 A25 1.94217 -0.00003 0.00012 -0.00037 -0.00025 1.94191 A26 1.90867 0.00007 -0.00004 0.00046 0.00042 1.90909 A27 1.92628 -0.00001 -0.00001 -0.00004 -0.00006 1.92622 A28 1.87773 -0.00002 -0.00002 -0.00002 -0.00003 1.87769 A29 1.90710 0.00000 0.00006 -0.00021 -0.00015 1.90695 A30 1.90085 -0.00002 -0.00011 0.00019 0.00008 1.90093 A31 1.90614 -0.00026 -0.00031 0.00004 -0.00027 1.90587 A32 1.77070 -0.00018 -0.00010 -0.00042 -0.00052 1.77018 A33 1.95859 0.00028 0.00041 0.00032 0.00073 1.95932 D1 -1.00710 -0.00001 -0.00065 0.00111 0.00046 -1.00664 D2 1.11887 0.00001 -0.00070 0.00119 0.00049 1.11936 D3 -2.93879 0.00000 -0.00062 0.00128 0.00066 -2.93813 D4 -3.09363 -0.00002 -0.00080 0.00127 0.00047 -3.09316 D5 -0.96767 0.00001 -0.00086 0.00136 0.00050 -0.96716 D6 1.25786 -0.00001 -0.00077 0.00144 0.00067 1.25853 D7 1.07830 0.00000 -0.00061 0.00111 0.00049 1.07880 D8 -3.07892 0.00002 -0.00067 0.00119 0.00053 -3.07839 D9 -0.85339 0.00000 -0.00058 0.00128 0.00069 -0.85270 D10 1.27074 0.00000 -0.00117 0.00400 0.00284 1.27358 D11 -0.75182 0.00002 -0.00076 0.00360 0.00285 -0.74897 D12 -2.86471 0.00003 -0.00068 0.00348 0.00280 -2.86191 D13 -2.88952 0.00000 -0.00117 0.00389 0.00273 -2.88680 D14 1.37110 0.00002 -0.00076 0.00350 0.00274 1.37384 D15 -0.74179 0.00003 -0.00068 0.00337 0.00269 -0.73910 D16 -0.94461 -0.00001 -0.00120 0.00376 0.00257 -0.94205 D17 -2.96717 0.00001 -0.00078 0.00336 0.00258 -2.96459 D18 1.20313 0.00001 -0.00071 0.00324 0.00253 1.20566 D19 -1.15642 -0.00004 -0.00107 0.00085 -0.00022 -1.15664 D20 3.10086 -0.00001 -0.00108 0.00113 0.00005 3.10092 D21 1.06096 0.00000 -0.00102 0.00114 0.00012 1.06108 D22 3.07116 0.00000 -0.00095 0.00182 0.00088 3.07204 D23 -1.01737 -0.00002 -0.00114 0.00176 0.00063 -1.01675 D24 1.07253 0.00004 -0.00058 0.00176 0.00118 1.07371 D25 -1.05943 0.00000 -0.00044 0.00108 0.00064 -1.05880 D26 1.13521 -0.00002 -0.00063 0.00102 0.00039 1.13560 D27 -3.05806 0.00004 -0.00007 0.00101 0.00094 -3.05713 D28 0.95093 -0.00001 -0.00075 0.00140 0.00065 0.95158 D29 -3.13761 -0.00004 -0.00094 0.00134 0.00040 -3.13721 D30 -1.04770 0.00002 -0.00039 0.00133 0.00095 -1.04675 D31 1.11579 0.00003 -0.00039 0.00168 0.00129 1.11708 D32 -0.95623 0.00002 -0.00042 0.00164 0.00122 -0.95501 D33 -3.04701 0.00000 -0.00025 0.00114 0.00089 -3.04612 D34 -2.99125 0.00003 -0.00055 0.00178 0.00124 -2.99001 D35 1.21992 0.00003 -0.00057 0.00174 0.00116 1.22108 D36 -0.87086 0.00001 -0.00040 0.00124 0.00083 -0.87002 D37 -1.01179 -0.00001 -0.00074 0.00146 0.00072 -1.01107 D38 -3.08381 -0.00002 -0.00077 0.00141 0.00065 -3.08316 D39 1.10860 -0.00004 -0.00060 0.00091 0.00032 1.10892 D40 1.17012 0.00001 0.00001 0.00101 0.00102 1.17114 D41 -0.86390 -0.00001 0.00031 0.00063 0.00094 -0.86296 D42 -2.90691 0.00003 0.00050 0.00081 0.00131 -2.90560 D43 1.89053 -0.00010 -0.00650 -0.00332 -0.00982 1.88071 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.016949 0.001800 NO RMS Displacement 0.003149 0.001200 NO Predicted change in Energy=-1.145708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.264823 -2.678422 0.151933 2 6 0 1.827846 -1.755287 0.019284 3 1 0 2.369867 -1.554611 0.943615 4 1 0 2.544864 -1.904814 -0.787617 5 6 0 0.884534 -0.612677 -0.316681 6 1 0 0.319776 -0.861609 -1.218338 7 6 0 -0.078733 -0.314225 0.827718 8 1 0 0.469108 0.177734 1.632451 9 1 0 -0.440715 -1.263413 1.224377 10 6 0 -1.297385 0.530899 0.488962 11 1 0 -1.926817 0.602650 1.376665 12 6 0 -1.033395 1.903370 -0.088566 13 1 0 -0.537549 1.836271 -1.053870 14 1 0 -0.376673 2.456946 0.580838 15 1 0 -1.966607 2.452802 -0.201582 16 8 0 1.594551 0.545994 -0.758240 17 8 0 2.367437 1.062931 0.323309 18 1 0 3.258928 0.825091 0.051186 19 8 0 -2.114582 -0.163625 -0.509456 20 8 0 -2.653461 -1.247900 -0.036769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089389 0.000000 3 H 1.763755 1.090158 0.000000 4 H 1.766275 1.089754 1.774945 0.000000 5 C 2.152097 1.519299 2.163747 2.155945 0.000000 6 H 2.464055 2.145844 3.058949 2.494958 1.092660 7 C 2.802009 2.522949 2.747295 3.467354 1.525321 8 H 3.314018 2.860952 2.662404 3.808215 2.143931 9 H 2.461960 2.615446 2.839541 3.656939 2.134151 10 C 4.120466 3.900553 4.243206 4.724958 2.591832 11 H 4.738351 4.636793 4.827298 5.564838 3.499733 12 C 5.131516 4.645870 4.960365 5.272085 3.171904 13 H 5.008489 4.432386 4.892964 4.854676 2.926280 14 H 5.408370 4.787291 4.875210 5.425219 3.437843 15 H 6.074254 5.670509 6.014635 6.299653 4.188008 16 O 3.366600 2.440260 2.812466 2.628768 1.428852 17 O 3.904208 2.885471 2.690039 3.173822 2.327284 18 H 4.032518 2.950824 2.692553 2.943783 2.800044 19 O 4.264037 4.284354 4.914930 4.981922 3.038668 20 O 4.175517 4.510287 5.127284 5.293192 3.605449 6 7 8 9 10 6 H 0.000000 7 C 2.155176 0.000000 8 H 3.038015 1.090756 0.000000 9 H 2.589720 1.090563 1.752486 0.000000 10 C 2.732977 1.521218 2.133728 2.119971 0.000000 11 H 3.731659 2.134811 2.446720 2.390373 1.090573 12 C 3.279111 2.582379 2.863082 3.479024 1.512252 13 H 2.835598 2.894049 3.313673 3.848094 2.159092 14 H 3.838604 2.798054 2.648782 3.776151 2.136775 15 H 4.152910 3.504278 3.804250 4.262858 2.149051 16 O 1.953994 2.460715 2.667890 3.368536 3.149450 17 O 3.205222 2.852146 2.470036 3.756264 3.706943 18 H 3.618738 3.611235 3.271477 4.407446 4.586740 19 O 2.629789 2.440367 3.373388 2.649064 1.465268 20 O 3.222648 2.871987 3.816958 2.546954 2.297707 11 12 13 14 15 11 H 0.000000 12 C 2.153364 0.000000 13 H 3.059312 1.087280 0.000000 14 H 2.544543 1.088959 1.755957 0.000000 15 H 2.432182 1.088821 1.774461 1.772029 0.000000 16 O 4.118381 3.032661 2.509594 3.054601 4.077699 17 O 4.445452 3.527271 3.306603 3.088647 4.581615 18 H 5.357082 4.427895 4.081283 4.020084 5.479010 19 O 2.044476 2.370354 2.604420 3.328131 2.638630 20 O 2.439332 3.543698 3.876040 4.392161 3.767509 16 17 18 19 20 16 O 0.000000 17 O 1.426297 0.000000 18 H 1.871688 0.961963 0.000000 19 O 3.784589 4.720850 5.492402 0.000000 20 O 4.667352 5.538864 6.265889 1.299799 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 1.232683 -2.693887 0.140372 2 6 0 1.805376 -1.775939 0.013244 3 1 0 2.346008 -1.584157 0.940273 4 1 0 2.523796 -1.929605 -0.791631 5 6 0 0.874750 -0.622701 -0.321791 6 1 0 0.310818 -0.862594 -1.226411 7 6 0 -0.089645 -0.318920 0.820253 8 1 0 0.460151 0.164517 1.628809 9 1 0 -0.462529 -1.265921 1.212014 10 6 0 -1.298556 0.539611 0.480311 11 1 0 -1.930465 0.614327 1.366007 12 6 0 -1.018773 1.911528 -0.091067 13 1 0 -0.520113 1.843091 -1.054826 14 1 0 -0.358995 2.455997 0.582786 15 1 0 -1.946033 2.470684 -0.205363 16 8 0 1.597905 0.530458 -0.756404 17 8 0 2.371976 1.035583 0.329868 18 1 0 3.262031 0.789861 0.060058 19 8 0 -2.119010 -0.142960 -0.523662 20 8 0 -2.670406 -1.223555 -0.057024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4455717 1.0765110 0.8423124 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 504.2792167033 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 = 504.2666548700 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.99D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000016 0.000171 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865339741 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000008134 0.000029559 -0.000014789 2 6 0.000023045 0.000002704 -0.000007780 3 1 -0.000013580 -0.000005152 -0.000034760 4 1 -0.000015966 0.000001191 0.000025994 5 6 0.000007028 -0.000076442 0.000012374 6 1 0.000011514 0.000010698 0.000000070 7 6 -0.000020958 0.000022087 -0.000014518 8 1 -0.000009052 -0.000017512 -0.000019080 9 1 0.000013533 0.000029981 0.000004982 10 6 -0.000021584 -0.000010174 0.000023084 11 1 0.000006229 -0.000005171 -0.000034640 12 6 0.000003257 0.000021873 0.000029461 13 1 -0.000013999 0.000006081 0.000009933 14 1 -0.000017849 -0.000019313 -0.000031780 15 1 0.000027269 -0.000015991 -0.000005867 16 8 -0.000050981 0.000008948 0.000008771 17 8 0.000126090 -0.000029637 -0.000038672 18 1 -0.000099543 0.000037183 0.000049865 19 8 -0.000012401 -0.000080936 0.000067801 20 8 0.000049814 0.000090023 -0.000030447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126090 RMS 0.000036012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115163 RMS 0.000023393 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.20D-06 DEPred=-1.15D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.4853D-01 4.0844D-02 Trust test= 1.05D+00 RLast= 1.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00377 0.00406 0.00472 0.00584 Eigenvalues --- 0.00682 0.01196 0.03391 0.03815 0.04088 Eigenvalues --- 0.04662 0.04779 0.05226 0.05522 0.05604 Eigenvalues --- 0.05697 0.05822 0.07627 0.08034 0.08940 Eigenvalues --- 0.12506 0.15892 0.15927 0.15996 0.16006 Eigenvalues --- 0.16044 0.16073 0.16314 0.17490 0.17910 Eigenvalues --- 0.20270 0.20602 0.26157 0.26575 0.29037 Eigenvalues --- 0.29708 0.29886 0.31175 0.33634 0.33952 Eigenvalues --- 0.33980 0.34095 0.34141 0.34173 0.34215 Eigenvalues --- 0.34236 0.34247 0.34776 0.35666 0.36058 Eigenvalues --- 0.36503 0.43898 0.52296 0.59711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.44738578D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14057 -0.12376 -0.02497 0.00643 0.00174 Iteration 1 RMS(Cart)= 0.00241684 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 -0.00003 -0.00002 -0.00007 -0.00008 2.05856 R2 2.06010 -0.00004 -0.00004 -0.00007 -0.00012 2.05999 R3 2.05934 -0.00003 -0.00003 -0.00007 -0.00009 2.05925 R4 2.87106 -0.00003 -0.00006 -0.00006 -0.00011 2.87094 R5 2.06483 -0.00001 -0.00003 -0.00001 -0.00005 2.06478 R6 2.88244 -0.00001 -0.00003 0.00001 -0.00001 2.88243 R7 2.70014 -0.00001 0.00003 0.00004 0.00006 2.70020 R8 2.06123 -0.00003 -0.00004 -0.00006 -0.00010 2.06113 R9 2.06087 -0.00003 -0.00004 -0.00007 -0.00011 2.06076 R10 2.87468 -0.00003 -0.00002 -0.00008 -0.00010 2.87459 R11 2.06088 -0.00003 -0.00004 -0.00007 -0.00011 2.06077 R12 2.85774 0.00000 -0.00001 0.00004 0.00003 2.85777 R13 2.76896 -0.00005 0.00000 -0.00019 -0.00019 2.76876 R14 2.05466 -0.00001 -0.00002 -0.00001 -0.00003 2.05463 R15 2.05783 -0.00004 -0.00002 -0.00011 -0.00013 2.05770 R16 2.05757 -0.00003 -0.00003 -0.00007 -0.00010 2.05748 R17 2.69531 0.00003 -0.00001 -0.00002 -0.00003 2.69529 R18 1.81785 -0.00012 -0.00006 -0.00016 -0.00022 1.81763 R19 2.45626 -0.00011 0.00003 -0.00012 -0.00010 2.45616 A1 1.88568 0.00001 0.00002 0.00002 0.00004 1.88572 A2 1.89014 0.00000 0.00001 -0.00004 -0.00003 1.89011 A3 1.92125 -0.00002 -0.00002 -0.00015 -0.00018 1.92108 A4 1.90280 -0.00001 0.00001 -0.00001 0.00000 1.90280 A5 1.93666 0.00000 -0.00003 0.00008 0.00006 1.93672 A6 1.92621 0.00001 0.00002 0.00009 0.00011 1.92632 A7 1.90928 -0.00002 -0.00005 0.00002 -0.00003 1.90925 A8 1.95341 0.00005 0.00004 0.00025 0.00030 1.95371 A9 1.94945 0.00001 0.00003 0.00002 0.00005 1.94950 A10 1.91483 0.00000 -0.00002 0.00018 0.00017 1.91499 A11 1.75847 0.00001 -0.00002 -0.00004 -0.00006 1.75841 A12 1.96817 -0.00005 0.00000 -0.00045 -0.00045 1.96772 A13 1.90138 0.00000 -0.00005 -0.00013 -0.00018 1.90120 A14 1.88831 0.00002 0.00006 0.00026 0.00032 1.88863 A15 2.03481 -0.00002 -0.00003 -0.00016 -0.00018 2.03462 A16 1.86599 -0.00001 0.00001 -0.00007 -0.00006 1.86593 A17 1.89240 0.00001 0.00002 0.00004 0.00006 1.89245 A18 1.87405 0.00000 -0.00001 0.00006 0.00005 1.87411 A19 1.89405 0.00001 0.00003 0.00019 0.00022 1.89427 A20 2.03689 0.00000 -0.00003 -0.00005 -0.00008 2.03682 A21 1.91261 -0.00002 0.00005 -0.00019 -0.00014 1.91246 A22 1.93040 0.00000 -0.00003 0.00014 0.00011 1.93051 A23 1.83789 0.00000 -0.00007 -0.00004 -0.00011 1.83779 A24 1.84140 0.00002 0.00004 -0.00006 -0.00002 1.84138 A25 1.94191 0.00000 -0.00005 -0.00003 -0.00008 1.94183 A26 1.90909 0.00001 0.00007 0.00012 0.00018 1.90928 A27 1.92622 0.00001 -0.00001 0.00006 0.00005 1.92628 A28 1.87769 -0.00001 0.00000 -0.00006 -0.00006 1.87763 A29 1.90695 -0.00001 -0.00002 -0.00018 -0.00020 1.90675 A30 1.90093 0.00000 0.00002 0.00009 0.00010 1.90104 A31 1.90587 0.00000 0.00001 0.00006 0.00007 1.90593 A32 1.77018 0.00004 -0.00006 0.00039 0.00033 1.77052 A33 1.95932 -0.00002 0.00011 -0.00014 -0.00004 1.95928 D1 -1.00664 0.00000 0.00009 0.00051 0.00060 -1.00604 D2 1.11936 0.00002 0.00007 0.00092 0.00099 1.12035 D3 -2.93813 -0.00001 0.00013 0.00054 0.00066 -2.93747 D4 -3.09316 0.00000 0.00010 0.00053 0.00063 -3.09253 D5 -0.96716 0.00002 0.00008 0.00095 0.00102 -0.96614 D6 1.25853 -0.00001 0.00013 0.00056 0.00069 1.25922 D7 1.07880 -0.00001 0.00010 0.00042 0.00052 1.07932 D8 -3.07839 0.00002 0.00008 0.00084 0.00091 -3.07748 D9 -0.85270 -0.00001 0.00013 0.00045 0.00058 -0.85211 D10 1.27358 0.00000 0.00036 0.00185 0.00221 1.27578 D11 -0.74897 0.00000 0.00034 0.00186 0.00220 -0.74677 D12 -2.86191 0.00000 0.00032 0.00168 0.00200 -2.85990 D13 -2.88680 0.00001 0.00032 0.00217 0.00249 -2.88431 D14 1.37384 0.00001 0.00030 0.00218 0.00248 1.37632 D15 -0.73910 0.00001 0.00028 0.00200 0.00228 -0.73682 D16 -0.94205 -0.00001 0.00029 0.00197 0.00226 -0.93978 D17 -2.96459 0.00000 0.00027 0.00198 0.00225 -2.96234 D18 1.20566 -0.00001 0.00025 0.00181 0.00206 1.20772 D19 -1.15664 -0.00001 0.00003 0.00021 0.00024 -1.15640 D20 3.10092 0.00000 0.00008 0.00021 0.00029 3.10121 D21 1.06108 0.00001 0.00011 0.00021 0.00032 1.06140 D22 3.07204 0.00000 0.00020 0.00122 0.00142 3.07346 D23 -1.01675 0.00001 0.00017 0.00154 0.00170 -1.01504 D24 1.07371 0.00001 0.00024 0.00127 0.00150 1.07522 D25 -1.05880 0.00000 0.00013 0.00097 0.00110 -1.05770 D26 1.13560 0.00000 0.00010 0.00129 0.00138 1.13698 D27 -3.05713 0.00001 0.00017 0.00102 0.00118 -3.05594 D28 0.95158 -0.00001 0.00015 0.00094 0.00108 0.95266 D29 -3.13721 0.00000 0.00011 0.00125 0.00137 -3.13584 D30 -1.04675 0.00000 0.00018 0.00098 0.00117 -1.04558 D31 1.11708 -0.00001 0.00016 0.00049 0.00065 1.11773 D32 -0.95501 -0.00001 0.00015 0.00051 0.00066 -0.95434 D33 -3.04612 -0.00001 0.00009 0.00029 0.00038 -3.04573 D34 -2.99001 0.00001 0.00015 0.00084 0.00099 -2.98902 D35 1.22108 0.00001 0.00014 0.00086 0.00100 1.22209 D36 -0.87002 0.00000 0.00009 0.00064 0.00073 -0.86930 D37 -1.01107 0.00001 0.00008 0.00082 0.00090 -1.01017 D38 -3.08316 0.00001 0.00007 0.00084 0.00092 -3.08224 D39 1.10892 0.00000 0.00002 0.00062 0.00064 1.10956 D40 1.17114 0.00000 0.00020 -0.00018 0.00001 1.17115 D41 -0.86296 0.00000 0.00017 -0.00029 -0.00012 -0.86308 D42 -2.90560 0.00000 0.00021 -0.00040 -0.00019 -2.90578 D43 1.88071 0.00000 -0.00088 -0.00065 -0.00153 1.87917 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007548 0.001800 NO RMS Displacement 0.002417 0.001200 NO Predicted change in Energy=-1.628455D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.263427 -2.678122 0.147939 2 6 0 1.827230 -1.755167 0.017748 3 1 0 2.368611 -1.556859 0.942893 4 1 0 2.544765 -1.903522 -0.788845 5 6 0 0.884886 -0.611338 -0.316507 6 1 0 0.320282 -0.858300 -1.218774 7 6 0 -0.078376 -0.313523 0.828052 8 1 0 0.469390 0.178863 1.632503 9 1 0 -0.439759 -1.262731 1.225055 10 6 0 -1.297450 0.530892 0.489278 11 1 0 -1.926322 0.603672 1.377222 12 6 0 -1.034120 1.902591 -0.090418 13 1 0 -0.539745 1.834087 -1.056360 14 1 0 -0.376344 2.457043 0.577110 15 1 0 -1.967372 2.451939 -0.203004 16 8 0 1.595829 0.547639 -0.755880 17 8 0 2.369046 1.062060 0.326614 18 1 0 3.260253 0.822953 0.055088 19 8 0 -2.115138 -0.165154 -0.507525 20 8 0 -2.653278 -1.248919 -0.032972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089344 0.000000 3 H 1.763694 1.090097 0.000000 4 H 1.766182 1.089706 1.774858 0.000000 5 C 2.151883 1.519238 2.163687 2.155932 0.000000 6 H 2.463570 2.145751 3.058830 2.495126 1.092636 7 C 2.802555 2.523145 2.747147 3.467466 1.525314 8 H 3.316141 2.862103 2.663707 3.808731 2.143757 9 H 2.462591 2.615210 2.837794 3.657020 2.134341 10 C 4.119754 3.900260 4.243168 4.724678 2.591634 11 H 4.738756 4.636965 4.827317 5.564934 3.499694 12 C 5.130152 4.645236 4.961260 5.270931 3.170731 13 H 5.006176 4.431594 4.894289 4.853399 2.925245 14 H 5.407675 4.786579 4.876473 5.423397 3.435726 15 H 6.072787 5.669875 6.015338 6.298621 4.187114 16 O 3.366439 2.440279 2.812816 2.628642 1.428886 17 O 3.904264 2.885434 2.690453 3.173294 2.327357 18 H 4.031558 2.949856 2.691975 2.942416 2.799579 19 O 4.261378 4.283261 4.913712 4.981542 3.039032 20 O 4.173239 4.509303 5.125086 5.293345 3.606315 6 7 8 9 10 6 H 0.000000 7 C 2.155274 0.000000 8 H 3.037717 1.090703 0.000000 9 H 2.591047 1.090507 1.752359 0.000000 10 C 2.732097 1.521166 2.133685 2.119925 0.000000 11 H 3.731460 2.134887 2.446440 2.390917 1.090515 12 C 3.275685 2.582285 2.863606 3.478936 1.512266 13 H 2.831073 2.894149 3.314831 3.847744 2.159035 14 H 3.834317 2.797819 2.649382 3.776317 2.136869 15 H 4.150040 3.504164 3.804441 4.262831 2.149063 16 O 1.953959 2.460366 2.666315 3.368258 3.149883 17 O 3.205220 2.851936 2.468618 3.755161 3.708341 18 H 3.618392 3.610470 3.269863 4.405564 4.587644 19 O 2.630133 2.440119 3.373108 2.648283 1.465166 20 O 3.225022 2.871663 3.816206 2.546073 2.297551 11 12 13 14 15 11 H 0.000000 12 C 2.153413 0.000000 13 H 3.059223 1.087264 0.000000 14 H 2.545112 1.088889 1.755847 0.000000 15 H 2.432055 1.088769 1.774282 1.771997 0.000000 16 O 4.118108 3.032386 2.511157 3.051582 4.077797 17 O 4.445682 3.530148 3.312055 3.089643 4.584406 18 H 5.356929 4.430398 4.086281 4.020895 5.481630 19 O 2.044265 2.370263 2.603853 3.328025 2.638891 20 O 2.439099 3.543583 3.875470 4.392126 3.767722 16 17 18 19 20 16 O 0.000000 17 O 1.426284 0.000000 18 H 1.871837 0.961846 0.000000 19 O 3.786955 4.723320 5.494335 0.000000 20 O 4.669596 5.540186 6.266598 1.299746 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 1.229619 -2.694176 0.135140 2 6 0 1.803598 -1.776721 0.010664 3 1 0 2.343589 -1.587748 0.938570 4 1 0 2.522529 -1.929492 -0.793859 5 6 0 0.874611 -0.621717 -0.322551 6 1 0 0.310801 -0.859186 -1.227857 7 6 0 -0.089715 -0.318221 0.819617 8 1 0 0.460209 0.165216 1.628014 9 1 0 -0.462558 -1.265104 1.211543 10 6 0 -1.298553 0.540326 0.479684 11 1 0 -1.929927 0.616274 1.365586 12 6 0 -1.018626 1.911420 -0.093630 13 1 0 -0.521406 1.841472 -1.058007 14 1 0 -0.357535 2.456293 0.578496 15 1 0 -1.945611 2.471021 -0.207487 16 8 0 1.599359 0.531399 -0.754733 17 8 0 2.373916 1.033405 0.332620 18 1 0 3.263559 0.785969 0.063438 19 8 0 -2.119813 -0.143159 -0.522858 20 8 0 -2.671107 -1.223027 -0.054564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4467104 1.0760598 0.8420683 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 504.2745322272 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 = 504.2619707369 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 -0.000004 0.000210 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865339864 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001027 -0.000000802 -0.000002087 2 6 -0.000005555 0.000003705 -0.000000240 3 1 0.000005325 0.000000317 0.000001167 4 1 -0.000000274 0.000003267 -0.000003369 5 6 0.000010476 -0.000009810 0.000012901 6 1 -0.000003741 0.000000981 -0.000011082 7 6 -0.000007976 0.000007255 -0.000011552 8 1 0.000006832 -0.000007685 0.000005067 9 1 -0.000004469 -0.000000947 0.000013224 10 6 0.000011012 0.000013177 0.000010716 11 1 0.000006141 0.000001959 0.000007793 12 6 -0.000004553 -0.000011305 0.000010707 13 1 0.000000715 0.000003147 -0.000005869 14 1 -0.000000042 -0.000002982 0.000000350 15 1 -0.000004224 -0.000000767 -0.000002380 16 8 0.000003555 0.000014409 -0.000008860 17 8 -0.000004421 0.000006856 0.000014295 18 1 0.000002472 -0.000002678 -0.000014242 19 8 -0.000030402 -0.000063606 0.000004399 20 8 0.000020157 0.000045507 -0.000020936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063606 RMS 0.000013375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055580 RMS 0.000008109 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.23D-07 DEPred=-1.63D-07 R= 7.55D-01 Trust test= 7.55D-01 RLast= 8.73D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00161 0.00380 0.00405 0.00478 0.00586 Eigenvalues --- 0.00680 0.01213 0.03398 0.03808 0.04165 Eigenvalues --- 0.04649 0.04793 0.05225 0.05532 0.05598 Eigenvalues --- 0.05699 0.05818 0.07635 0.08050 0.08940 Eigenvalues --- 0.12245 0.15788 0.15943 0.15995 0.16017 Eigenvalues --- 0.16056 0.16224 0.16351 0.17608 0.18111 Eigenvalues --- 0.20194 0.21098 0.26077 0.26498 0.28983 Eigenvalues --- 0.29539 0.29950 0.31207 0.33649 0.33886 Eigenvalues --- 0.34006 0.34119 0.34154 0.34183 0.34204 Eigenvalues --- 0.34246 0.34290 0.35169 0.35996 0.36465 Eigenvalues --- 0.37077 0.43746 0.52335 0.61400 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.15997627D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11203 -0.03975 -0.03462 -0.03359 -0.00406 Iteration 1 RMS(Cart)= 0.00106208 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00000 0.00000 0.00000 0.00000 2.05856 R2 2.05999 0.00000 -0.00001 0.00001 -0.00001 2.05998 R3 2.05925 0.00000 -0.00001 0.00000 -0.00001 2.05923 R4 2.87094 -0.00001 -0.00003 -0.00001 -0.00005 2.87090 R5 2.06478 0.00001 -0.00001 0.00004 0.00002 2.06481 R6 2.88243 0.00000 -0.00001 0.00002 0.00001 2.88243 R7 2.70020 0.00002 0.00005 0.00002 0.00007 2.70027 R8 2.06113 0.00000 -0.00002 0.00001 -0.00001 2.06113 R9 2.06076 0.00001 -0.00002 0.00002 0.00000 2.06076 R10 2.87459 -0.00001 -0.00002 -0.00001 -0.00003 2.87455 R11 2.06077 0.00000 -0.00002 0.00001 -0.00001 2.06076 R12 2.85777 -0.00001 0.00001 -0.00002 -0.00002 2.85775 R13 2.76876 0.00003 -0.00002 0.00007 0.00006 2.76882 R14 2.05463 0.00001 0.00000 0.00002 0.00002 2.05465 R15 2.05770 0.00000 -0.00001 -0.00001 -0.00002 2.05768 R16 2.05748 0.00000 -0.00001 0.00001 0.00000 2.05747 R17 2.69529 0.00000 0.00000 0.00000 0.00000 2.69529 R18 1.81763 0.00001 -0.00002 0.00000 -0.00002 1.81761 R19 2.45616 -0.00006 0.00005 -0.00013 -0.00008 2.45609 A1 1.88572 0.00000 0.00000 0.00002 0.00002 1.88574 A2 1.89011 0.00000 0.00000 0.00000 0.00000 1.89011 A3 1.92108 0.00000 -0.00004 -0.00002 -0.00005 1.92102 A4 1.90280 0.00000 0.00001 -0.00001 0.00000 1.90280 A5 1.93672 0.00000 0.00001 0.00004 0.00005 1.93676 A6 1.92632 0.00000 0.00002 -0.00003 -0.00002 1.92630 A7 1.90925 0.00000 -0.00002 0.00001 -0.00002 1.90923 A8 1.95371 0.00000 0.00005 0.00004 0.00009 1.95380 A9 1.94950 0.00000 0.00002 0.00004 0.00006 1.94956 A10 1.91499 0.00000 0.00003 0.00000 0.00003 1.91502 A11 1.75841 0.00000 -0.00001 -0.00006 -0.00007 1.75834 A12 1.96772 0.00000 -0.00006 -0.00004 -0.00011 1.96761 A13 1.90120 0.00000 -0.00005 -0.00003 -0.00008 1.90112 A14 1.88863 0.00002 0.00009 0.00011 0.00020 1.88883 A15 2.03462 -0.00002 -0.00008 -0.00004 -0.00012 2.03450 A16 1.86593 -0.00001 0.00002 -0.00010 -0.00008 1.86585 A17 1.89245 0.00001 0.00001 0.00010 0.00011 1.89256 A18 1.87411 0.00000 0.00001 -0.00004 -0.00003 1.87408 A19 1.89427 0.00000 0.00005 -0.00002 0.00003 1.89430 A20 2.03682 0.00000 -0.00004 0.00002 -0.00003 2.03679 A21 1.91246 0.00000 0.00001 -0.00005 -0.00004 1.91243 A22 1.93051 0.00000 0.00002 0.00000 0.00002 1.93052 A23 1.83779 0.00000 -0.00002 0.00008 0.00006 1.83784 A24 1.84138 0.00000 -0.00002 -0.00002 -0.00004 1.84134 A25 1.94183 0.00001 -0.00004 0.00004 0.00000 1.94184 A26 1.90928 0.00000 0.00006 -0.00002 0.00003 1.90931 A27 1.92628 0.00000 0.00000 0.00001 0.00001 1.92629 A28 1.87763 0.00000 -0.00001 -0.00002 -0.00002 1.87760 A29 1.90675 0.00000 -0.00004 -0.00004 -0.00008 1.90667 A30 1.90104 0.00000 0.00003 0.00002 0.00005 1.90109 A31 1.90593 0.00000 0.00003 -0.00004 -0.00001 1.90592 A32 1.77052 -0.00002 0.00001 -0.00014 -0.00013 1.77039 A33 1.95928 0.00001 0.00000 0.00003 0.00004 1.95932 D1 -1.00604 0.00000 0.00018 -0.00003 0.00015 -1.00589 D2 1.12035 0.00000 0.00023 0.00000 0.00023 1.12058 D3 -2.93747 0.00000 0.00020 0.00001 0.00021 -2.93726 D4 -3.09253 0.00000 0.00020 -0.00007 0.00013 -3.09240 D5 -0.96614 0.00000 0.00025 -0.00004 0.00021 -0.96593 D6 1.25922 0.00000 0.00022 -0.00003 0.00019 1.25941 D7 1.07932 0.00000 0.00017 -0.00006 0.00010 1.07942 D8 -3.07748 0.00000 0.00022 -0.00003 0.00019 -3.07729 D9 -0.85211 0.00000 0.00019 -0.00002 0.00016 -0.85195 D10 1.27578 0.00000 0.00059 0.00044 0.00102 1.27681 D11 -0.74677 0.00000 0.00054 0.00052 0.00105 -0.74572 D12 -2.85990 0.00001 0.00050 0.00051 0.00101 -2.85889 D13 -2.88431 0.00000 0.00061 0.00047 0.00108 -2.88323 D14 1.37632 0.00000 0.00056 0.00055 0.00111 1.37743 D15 -0.73682 0.00001 0.00052 0.00055 0.00107 -0.73574 D16 -0.93978 0.00000 0.00057 0.00038 0.00096 -0.93883 D17 -2.96234 0.00000 0.00052 0.00046 0.00099 -2.96135 D18 1.20772 0.00000 0.00049 0.00046 0.00095 1.20866 D19 -1.15640 0.00000 0.00014 0.00031 0.00045 -1.15595 D20 3.10121 0.00000 0.00016 0.00031 0.00048 3.10168 D21 1.06140 0.00001 0.00017 0.00036 0.00053 1.06193 D22 3.07346 0.00001 0.00034 0.00044 0.00077 3.07424 D23 -1.01504 0.00001 0.00038 0.00043 0.00080 -1.01424 D24 1.07522 0.00000 0.00033 0.00038 0.00071 1.07592 D25 -1.05770 0.00000 0.00022 0.00044 0.00067 -1.05703 D26 1.13698 0.00000 0.00026 0.00044 0.00070 1.13768 D27 -3.05594 0.00000 0.00021 0.00039 0.00060 -3.05534 D28 0.95266 0.00000 0.00026 0.00035 0.00061 0.95327 D29 -3.13584 0.00000 0.00030 0.00035 0.00064 -3.13520 D30 -1.04558 0.00000 0.00025 0.00030 0.00054 -1.04504 D31 1.11773 0.00000 0.00021 -0.00006 0.00015 1.11788 D32 -0.95434 0.00000 0.00021 -0.00006 0.00015 -0.95419 D33 -3.04573 0.00000 0.00013 -0.00007 0.00006 -3.04567 D34 -2.98902 0.00000 0.00026 -0.00008 0.00019 -2.98884 D35 1.22209 0.00000 0.00026 -0.00007 0.00019 1.22228 D36 -0.86930 0.00000 0.00019 -0.00009 0.00010 -0.86920 D37 -1.01017 0.00000 0.00024 0.00000 0.00024 -1.00993 D38 -3.08224 0.00000 0.00024 0.00001 0.00025 -3.08200 D39 1.10956 0.00000 0.00016 -0.00001 0.00015 1.10971 D40 1.17115 0.00000 0.00008 0.00032 0.00040 1.17155 D41 -0.86308 0.00000 0.00002 0.00033 0.00035 -0.86273 D42 -2.90578 0.00000 0.00002 0.00030 0.00032 -2.90546 D43 1.87917 0.00000 -0.00011 0.00030 0.00020 1.87937 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.001062 0.001200 YES Predicted change in Energy=-2.620938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.262711 -2.677936 0.146294 2 6 0 1.826931 -1.755088 0.017155 3 1 0 2.368129 -1.557871 0.942636 4 1 0 2.544628 -1.902959 -0.789375 5 6 0 0.885110 -0.610633 -0.316323 6 1 0 0.320596 -0.856636 -1.218922 7 6 0 -0.078250 -0.313231 0.828266 8 1 0 0.469428 0.179262 1.632709 9 1 0 -0.439421 -1.262484 1.225358 10 6 0 -1.297524 0.530825 0.489397 11 1 0 -1.926134 0.604075 1.377481 12 6 0 -1.034513 1.902182 -0.091229 13 1 0 -0.540583 1.833127 -1.057372 14 1 0 -0.376446 2.457070 0.575630 15 1 0 -1.967837 2.451408 -0.203788 16 8 0 1.596531 0.548483 -0.754672 17 8 0 2.370232 1.061403 0.328187 18 1 0 3.261228 0.822258 0.056030 19 8 0 -2.115390 -0.165921 -0.506815 20 8 0 -2.653611 -1.249231 -0.031429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089343 0.000000 3 H 1.763705 1.090094 0.000000 4 H 1.766176 1.089700 1.774852 0.000000 5 C 2.151822 1.519214 2.163697 2.155895 0.000000 6 H 2.463438 2.145728 3.058833 2.495119 1.092648 7 C 2.802694 2.523206 2.747177 3.467490 1.525318 8 H 3.316973 2.862610 2.664376 3.809015 2.143701 9 H 2.462750 2.615103 2.837168 3.657035 2.134496 10 C 4.119304 3.900080 4.243241 4.724478 2.591525 11 H 4.738792 4.636985 4.827401 5.564907 3.499654 12 C 5.129437 4.644914 4.961735 5.270365 3.170151 13 H 5.005034 4.431141 4.894845 4.852698 2.924673 14 H 5.407351 4.786339 4.877206 5.422708 3.434808 15 H 6.071998 5.669540 6.015747 6.298076 4.186653 16 O 3.366445 2.440336 2.812996 2.628623 1.428922 17 O 3.904144 2.885227 2.690381 3.172822 2.327377 18 H 4.031572 2.949819 2.692343 2.941944 2.799600 19 O 4.260086 4.282743 4.913286 4.981255 3.039253 20 O 4.172573 4.509269 5.124641 5.293726 3.607149 6 7 8 9 10 6 H 0.000000 7 C 2.155307 0.000000 8 H 3.037604 1.090701 0.000000 9 H 2.591687 1.090508 1.752305 0.000000 10 C 2.731614 1.521148 2.133747 2.119891 0.000000 11 H 3.731324 2.134891 2.446287 2.391129 1.090508 12 C 3.274001 2.582240 2.863957 3.478886 1.512257 13 H 2.828878 2.894172 3.315407 3.847583 2.159038 14 H 3.832354 2.797733 2.649779 3.776400 2.136876 15 H 4.148563 3.504126 3.804685 4.262805 2.149061 16 O 1.953945 2.460312 2.665760 3.368267 3.150170 17 O 3.205220 2.852150 2.468402 3.754932 3.709439 18 H 3.618219 3.610789 3.270093 4.405483 4.588568 19 O 2.630249 2.440098 3.373128 2.647970 1.465196 20 O 3.226481 2.871874 3.816192 2.546042 2.297571 11 12 13 14 15 11 H 0.000000 12 C 2.153411 0.000000 13 H 3.059220 1.087275 0.000000 14 H 2.545208 1.088877 1.755831 0.000000 15 H 2.432034 1.088767 1.774241 1.772018 0.000000 16 O 4.118049 3.032333 2.511810 3.050417 4.077905 17 O 4.446226 3.532012 3.314842 3.090851 4.586279 18 H 5.357477 4.431851 4.088433 4.021849 5.483133 19 O 2.044329 2.370244 2.603713 3.328017 2.638941 20 O 2.439056 3.543510 3.875355 4.392115 3.767589 16 17 18 19 20 16 O 0.000000 17 O 1.426284 0.000000 18 H 1.871739 0.961838 0.000000 19 O 3.788161 4.724866 5.495572 0.000000 20 O 4.671035 5.541422 6.267698 1.299706 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 1.228053 -2.694289 0.132833 2 6 0 1.802703 -1.777102 0.009484 3 1 0 2.342558 -1.589451 0.937735 4 1 0 2.521752 -1.929526 -0.794991 5 6 0 0.874569 -0.621188 -0.322844 6 1 0 0.310786 -0.857461 -1.228495 7 6 0 -0.089767 -0.317928 0.819384 8 1 0 0.460212 0.165391 1.627810 9 1 0 -0.462663 -1.264787 1.211321 10 6 0 -1.298567 0.540634 0.479435 11 1 0 -1.929646 0.617152 1.365489 12 6 0 -1.018573 1.911363 -0.094696 13 1 0 -0.521829 1.840811 -1.059286 14 1 0 -0.357025 2.456426 0.576806 15 1 0 -1.945474 2.471115 -0.208474 16 8 0 1.600117 0.531888 -0.753906 17 8 0 2.375291 1.032074 0.333846 18 1 0 3.264653 0.784375 0.064006 19 8 0 -2.120214 -0.143233 -0.522573 20 8 0 -2.671891 -1.222533 -0.053533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4474434 1.0756609 0.8418681 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 504.2591832637 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 = 504.2466224859 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000005 0.000128 Ang= -0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865339866 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000154 -0.000001582 -0.000000769 2 6 -0.000003526 0.000001288 0.000000498 3 1 0.000003891 0.000001651 0.000001448 4 1 0.000003966 0.000000837 -0.000005865 5 6 0.000002877 0.000004064 -0.000005292 6 1 -0.000003090 -0.000002929 -0.000004392 7 6 -0.000002237 0.000001626 -0.000011744 8 1 0.000003514 -0.000000407 0.000006452 9 1 -0.000001755 -0.000005550 0.000005735 10 6 0.000011408 0.000018764 0.000009943 11 1 -0.000000987 -0.000002396 0.000005910 12 6 -0.000004563 -0.000010876 -0.000001449 13 1 0.000000889 0.000002054 -0.000002398 14 1 0.000001202 0.000001650 0.000005298 15 1 -0.000005468 0.000000627 0.000000352 16 8 -0.000009323 -0.000003072 -0.000002064 17 8 -0.000006742 0.000007206 0.000007789 18 1 0.000013561 0.000000349 -0.000003930 19 8 -0.000012259 -0.000029476 -0.000000063 20 8 0.000008797 0.000016173 -0.000005461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029476 RMS 0.000007221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020755 RMS 0.000004048 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.50D-09 DEPred=-2.62D-08 R= 9.52D-02 Trust test= 9.52D-02 RLast= 3.94D-03 DXMaxT set to 2.52D-01 ITU= -1 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00150 0.00378 0.00404 0.00483 0.00574 Eigenvalues --- 0.00679 0.01222 0.03395 0.03803 0.04218 Eigenvalues --- 0.04695 0.04755 0.05250 0.05535 0.05601 Eigenvalues --- 0.05694 0.05830 0.07637 0.08053 0.08930 Eigenvalues --- 0.11968 0.15573 0.15949 0.15994 0.16020 Eigenvalues --- 0.16060 0.16161 0.16271 0.17678 0.18446 Eigenvalues --- 0.20047 0.21145 0.26367 0.26550 0.28985 Eigenvalues --- 0.29685 0.29947 0.31328 0.33464 0.33980 Eigenvalues --- 0.34005 0.34119 0.34160 0.34194 0.34246 Eigenvalues --- 0.34276 0.34285 0.35154 0.36003 0.37090 Eigenvalues --- 0.37640 0.43811 0.53049 0.58649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.75696749D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25816 -0.24762 -0.05487 0.03291 0.01142 Iteration 1 RMS(Cart)= 0.00030769 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00000 0.00000 0.00001 0.00001 2.05857 R2 2.05998 0.00000 0.00000 0.00000 0.00001 2.05998 R3 2.05923 0.00001 0.00000 0.00001 0.00001 2.05925 R4 2.87090 0.00000 0.00000 -0.00001 -0.00001 2.87089 R5 2.06481 0.00001 0.00001 0.00000 0.00002 2.06482 R6 2.88243 0.00000 0.00001 0.00000 0.00000 2.88244 R7 2.70027 0.00000 0.00000 0.00000 0.00000 2.70028 R8 2.06113 0.00001 0.00001 0.00001 0.00002 2.06114 R9 2.06076 0.00001 0.00001 0.00001 0.00002 2.06078 R10 2.87455 0.00000 0.00000 -0.00001 -0.00001 2.87454 R11 2.06076 0.00000 0.00000 0.00000 0.00001 2.06077 R12 2.85775 0.00000 0.00000 -0.00001 -0.00002 2.85773 R13 2.76882 0.00001 0.00001 0.00005 0.00006 2.76888 R14 2.05465 0.00000 0.00001 0.00000 0.00001 2.05466 R15 2.05768 0.00001 0.00000 0.00002 0.00001 2.05769 R16 2.05747 0.00000 0.00000 0.00001 0.00001 2.05748 R17 2.69529 0.00001 0.00000 0.00005 0.00005 2.69533 R18 1.81761 0.00001 0.00000 0.00002 0.00002 1.81763 R19 2.45609 -0.00002 -0.00004 0.00000 -0.00004 2.45604 A1 1.88574 0.00000 0.00000 0.00001 0.00001 1.88575 A2 1.89011 0.00000 0.00000 0.00001 0.00000 1.89011 A3 1.92102 0.00000 -0.00001 -0.00001 -0.00001 1.92101 A4 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A5 1.93676 0.00000 0.00002 -0.00001 0.00001 1.93677 A6 1.92630 0.00000 -0.00001 0.00000 -0.00001 1.92629 A7 1.90923 0.00000 0.00001 -0.00002 -0.00001 1.90922 A8 1.95380 0.00000 0.00001 0.00000 0.00001 1.95381 A9 1.94956 0.00000 0.00001 0.00001 0.00002 1.94958 A10 1.91502 0.00000 0.00001 0.00001 0.00002 1.91504 A11 1.75834 0.00000 -0.00001 0.00003 0.00002 1.75836 A12 1.96761 0.00000 -0.00003 -0.00003 -0.00006 1.96755 A13 1.90112 0.00000 -0.00001 0.00000 0.00000 1.90112 A14 1.88883 0.00000 0.00003 0.00002 0.00006 1.88888 A15 2.03450 0.00000 -0.00001 -0.00001 -0.00003 2.03447 A16 1.86585 0.00000 -0.00003 -0.00002 -0.00005 1.86580 A17 1.89256 0.00000 0.00002 0.00002 0.00004 1.89260 A18 1.87408 0.00000 -0.00001 -0.00001 -0.00002 1.87406 A19 1.89430 0.00000 0.00000 0.00001 0.00001 1.89432 A20 2.03679 0.00001 0.00001 0.00003 0.00004 2.03683 A21 1.91243 -0.00001 -0.00003 -0.00005 -0.00008 1.91235 A22 1.93052 0.00000 0.00001 0.00001 0.00002 1.93055 A23 1.83784 0.00000 0.00003 -0.00003 -0.00001 1.83784 A24 1.84134 0.00000 -0.00001 0.00002 0.00001 1.84134 A25 1.94184 0.00000 0.00002 0.00002 0.00003 1.94187 A26 1.90931 0.00000 -0.00001 0.00000 -0.00001 1.90930 A27 1.92629 0.00000 0.00001 -0.00001 -0.00001 1.92628 A28 1.87760 0.00000 -0.00001 0.00000 -0.00001 1.87760 A29 1.90667 0.00000 -0.00001 0.00000 -0.00001 1.90666 A30 1.90109 0.00000 0.00001 0.00000 0.00000 1.90109 A31 1.90592 0.00000 -0.00001 0.00000 0.00000 1.90592 A32 1.77039 0.00000 -0.00001 0.00000 -0.00001 1.77038 A33 1.95932 0.00000 -0.00001 0.00002 0.00001 1.95933 D1 -1.00589 0.00000 0.00000 -0.00001 -0.00001 -1.00590 D2 1.12058 0.00000 0.00003 -0.00002 0.00001 1.12060 D3 -2.93726 0.00000 0.00001 -0.00004 -0.00003 -2.93730 D4 -3.09240 0.00000 -0.00001 -0.00001 -0.00002 -3.09242 D5 -0.96593 0.00000 0.00002 -0.00002 0.00000 -0.96593 D6 1.25941 0.00000 0.00000 -0.00004 -0.00005 1.25936 D7 1.07942 0.00000 -0.00001 -0.00001 -0.00002 1.07940 D8 -3.07729 0.00000 0.00001 -0.00001 0.00000 -3.07729 D9 -0.85195 0.00000 0.00000 -0.00004 -0.00004 -0.85200 D10 1.27681 0.00000 0.00014 0.00009 0.00023 1.27703 D11 -0.74572 0.00000 0.00016 0.00009 0.00025 -0.74546 D12 -2.85889 0.00000 0.00016 0.00010 0.00026 -2.85863 D13 -2.88323 0.00000 0.00016 0.00006 0.00023 -2.88300 D14 1.37743 0.00000 0.00019 0.00007 0.00026 1.37769 D15 -0.73574 0.00000 0.00018 0.00008 0.00026 -0.73548 D16 -0.93883 0.00000 0.00014 0.00009 0.00023 -0.93860 D17 -2.96135 0.00000 0.00016 0.00010 0.00026 -2.96109 D18 1.20866 0.00000 0.00016 0.00011 0.00026 1.20892 D19 -1.15595 0.00000 0.00009 -0.00005 0.00004 -1.15591 D20 3.10168 0.00000 0.00009 -0.00005 0.00003 3.10172 D21 1.06193 0.00000 0.00009 -0.00007 0.00003 1.06196 D22 3.07424 0.00000 0.00013 0.00006 0.00020 3.07443 D23 -1.01424 0.00000 0.00015 0.00012 0.00027 -1.01397 D24 1.07592 0.00000 0.00011 0.00013 0.00024 1.07616 D25 -1.05703 0.00000 0.00013 0.00007 0.00020 -1.05683 D26 1.13768 0.00000 0.00015 0.00013 0.00028 1.13796 D27 -3.05534 0.00000 0.00012 0.00013 0.00025 -3.05510 D28 0.95327 0.00000 0.00011 0.00005 0.00016 0.95343 D29 -3.13520 0.00000 0.00012 0.00011 0.00023 -3.13497 D30 -1.04504 0.00000 0.00009 0.00011 0.00020 -1.04484 D31 1.11788 0.00000 -0.00002 -0.00016 -0.00018 1.11769 D32 -0.95419 0.00000 -0.00002 -0.00017 -0.00019 -0.95438 D33 -3.04567 0.00000 -0.00002 -0.00016 -0.00019 -3.04586 D34 -2.98884 0.00000 -0.00001 -0.00011 -0.00012 -2.98895 D35 1.22228 0.00000 0.00000 -0.00012 -0.00012 1.22216 D36 -0.86920 0.00000 -0.00001 -0.00011 -0.00012 -0.86932 D37 -1.00993 0.00000 0.00002 -0.00013 -0.00011 -1.01004 D38 -3.08200 0.00000 0.00002 -0.00014 -0.00012 -3.08211 D39 1.10971 0.00000 0.00002 -0.00013 -0.00011 1.10960 D40 1.17155 0.00000 0.00005 0.00013 0.00018 1.17173 D41 -0.86273 0.00000 0.00005 0.00016 0.00021 -0.86252 D42 -2.90546 0.00000 0.00003 0.00015 0.00019 -2.90527 D43 1.87937 0.00000 0.00023 0.00002 0.00025 1.87962 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-4.223387D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5253 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4289 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5211 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5123 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4652 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0873 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4263 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2997 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.045 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2951 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0665 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0224 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9684 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3689 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3909 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9443 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7013 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7227 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7455 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.7357 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9264 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2219 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.5683 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9051 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4357 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.3769 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.5356 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.6993 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.574 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6108 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3007 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.5009 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.2591 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.3954 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.3682 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.5788 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2444 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9243 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.2013 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4357 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2607 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.6331 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.2048 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -168.2927 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.1816 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.3437 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 72.1589 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.8464 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.3157 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -48.8132 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 73.1555 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -42.7264 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -163.8024 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -165.1971 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 78.9209 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -42.155 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -53.7908 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -169.6728 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 69.2512 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -66.2311 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.7134 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 60.8443 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 176.1407 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -58.1116 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 61.6458 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -60.5634 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 65.1843 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -175.0583 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 54.6185 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -179.6338 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -59.8764 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 64.0497 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.6712 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -174.5041 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -171.2477 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 70.0314 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -49.8015 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -57.8645 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -176.5854 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 63.5817 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 67.1248 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.431 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -166.4706 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 107.6799 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.262711 -2.677936 0.146294 2 6 0 1.826931 -1.755088 0.017155 3 1 0 2.368129 -1.557871 0.942636 4 1 0 2.544628 -1.902959 -0.789375 5 6 0 0.885110 -0.610633 -0.316323 6 1 0 0.320596 -0.856636 -1.218922 7 6 0 -0.078250 -0.313231 0.828266 8 1 0 0.469428 0.179262 1.632709 9 1 0 -0.439421 -1.262484 1.225358 10 6 0 -1.297524 0.530825 0.489397 11 1 0 -1.926134 0.604075 1.377481 12 6 0 -1.034513 1.902182 -0.091229 13 1 0 -0.540583 1.833127 -1.057372 14 1 0 -0.376446 2.457070 0.575630 15 1 0 -1.967837 2.451408 -0.203788 16 8 0 1.596531 0.548483 -0.754672 17 8 0 2.370232 1.061403 0.328187 18 1 0 3.261228 0.822258 0.056030 19 8 0 -2.115390 -0.165921 -0.506815 20 8 0 -2.653611 -1.249231 -0.031429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089343 0.000000 3 H 1.763705 1.090094 0.000000 4 H 1.766176 1.089700 1.774852 0.000000 5 C 2.151822 1.519214 2.163697 2.155895 0.000000 6 H 2.463438 2.145728 3.058833 2.495119 1.092648 7 C 2.802694 2.523206 2.747177 3.467490 1.525318 8 H 3.316973 2.862610 2.664376 3.809015 2.143701 9 H 2.462750 2.615103 2.837168 3.657035 2.134496 10 C 4.119304 3.900080 4.243241 4.724478 2.591525 11 H 4.738792 4.636985 4.827401 5.564907 3.499654 12 C 5.129437 4.644914 4.961735 5.270365 3.170151 13 H 5.005034 4.431141 4.894845 4.852698 2.924673 14 H 5.407351 4.786339 4.877206 5.422708 3.434808 15 H 6.071998 5.669540 6.015747 6.298076 4.186653 16 O 3.366445 2.440336 2.812996 2.628623 1.428922 17 O 3.904144 2.885227 2.690381 3.172822 2.327377 18 H 4.031572 2.949819 2.692343 2.941944 2.799600 19 O 4.260086 4.282743 4.913286 4.981255 3.039253 20 O 4.172573 4.509269 5.124641 5.293726 3.607149 6 7 8 9 10 6 H 0.000000 7 C 2.155307 0.000000 8 H 3.037604 1.090701 0.000000 9 H 2.591687 1.090508 1.752305 0.000000 10 C 2.731614 1.521148 2.133747 2.119891 0.000000 11 H 3.731324 2.134891 2.446287 2.391129 1.090508 12 C 3.274001 2.582240 2.863957 3.478886 1.512257 13 H 2.828878 2.894172 3.315407 3.847583 2.159038 14 H 3.832354 2.797733 2.649779 3.776400 2.136876 15 H 4.148563 3.504126 3.804685 4.262805 2.149061 16 O 1.953945 2.460312 2.665760 3.368267 3.150170 17 O 3.205220 2.852150 2.468402 3.754932 3.709439 18 H 3.618219 3.610789 3.270093 4.405483 4.588568 19 O 2.630249 2.440098 3.373128 2.647970 1.465196 20 O 3.226481 2.871874 3.816192 2.546042 2.297571 11 12 13 14 15 11 H 0.000000 12 C 2.153411 0.000000 13 H 3.059220 1.087275 0.000000 14 H 2.545208 1.088877 1.755831 0.000000 15 H 2.432034 1.088767 1.774241 1.772018 0.000000 16 O 4.118049 3.032333 2.511810 3.050417 4.077905 17 O 4.446226 3.532012 3.314842 3.090851 4.586279 18 H 5.357477 4.431851 4.088433 4.021849 5.483133 19 O 2.044329 2.370244 2.603713 3.328017 2.638941 20 O 2.439056 3.543510 3.875355 4.392115 3.767589 16 17 18 19 20 16 O 0.000000 17 O 1.426284 0.000000 18 H 1.871739 0.961838 0.000000 19 O 3.788161 4.724866 5.495572 0.000000 20 O 4.671035 5.541422 6.267698 1.299706 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 1.228053 -2.694289 0.132833 2 6 0 1.802703 -1.777102 0.009484 3 1 0 2.342558 -1.589451 0.937735 4 1 0 2.521752 -1.929526 -0.794991 5 6 0 0.874569 -0.621188 -0.322844 6 1 0 0.310786 -0.857461 -1.228495 7 6 0 -0.089767 -0.317928 0.819384 8 1 0 0.460212 0.165391 1.627810 9 1 0 -0.462663 -1.264787 1.211321 10 6 0 -1.298567 0.540634 0.479435 11 1 0 -1.929646 0.617152 1.365489 12 6 0 -1.018573 1.911363 -0.094696 13 1 0 -0.521829 1.840811 -1.059286 14 1 0 -0.357025 2.456426 0.576806 15 1 0 -1.945474 2.471115 -0.208474 16 8 0 1.600117 0.531888 -0.753906 17 8 0 2.375291 1.032074 0.333846 18 1 0 3.264653 0.784375 0.064006 19 8 0 -2.120214 -0.143233 -0.522573 20 8 0 -2.671891 -1.222533 -0.053533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4474434 1.0756609 0.8418681 ********************************************************************** 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 -- -19.36926 -19.31902 -19.31824 -19.31727 -10.35521 Alpha occ. eigenvalues -- -10.35146 -10.29491 -10.28566 -10.28197 -1.30472 Alpha occ. eigenvalues -- -1.24240 -1.02795 -0.98864 -0.88949 -0.85006 Alpha occ. eigenvalues -- -0.80125 -0.72366 -0.69050 -0.62718 -0.62043 Alpha occ. eigenvalues -- -0.59288 -0.59130 -0.57370 -0.55750 -0.53218 Alpha occ. eigenvalues -- -0.52030 -0.48872 -0.48264 -0.47978 -0.47737 Alpha occ. eigenvalues -- -0.44927 -0.44142 -0.43214 -0.39430 -0.36622 Alpha occ. eigenvalues -- -0.36270 -0.35736 Alpha virt. eigenvalues -- 0.02658 0.03463 0.03944 0.04128 0.05352 Alpha virt. eigenvalues -- 0.05606 0.05841 0.06133 0.06818 0.07876 Alpha virt. eigenvalues -- 0.08234 0.09377 0.10613 0.10995 0.11203 Alpha virt. eigenvalues -- 0.11425 0.11992 0.12467 0.12855 0.12880 Alpha virt. eigenvalues -- 0.13568 0.14025 0.14782 0.14969 0.15502 Alpha virt. eigenvalues -- 0.15718 0.15934 0.16195 0.16213 0.17800 Alpha virt. eigenvalues -- 0.18385 0.19076 0.19371 0.19733 0.20578 Alpha virt. eigenvalues -- 0.21057 0.21934 0.22504 0.22840 0.22912 Alpha virt. eigenvalues -- 0.23564 0.24258 0.24983 0.25216 0.25478 Alpha virt. eigenvalues -- 0.26004 0.26760 0.26925 0.27401 0.27900 Alpha virt. eigenvalues -- 0.28389 0.29274 0.29818 0.29903 0.30579 Alpha virt. eigenvalues -- 0.31093 0.31352 0.32106 0.32523 0.32828 Alpha virt. eigenvalues -- 0.33192 0.34208 0.34333 0.34738 0.36021 Alpha virt. eigenvalues -- 0.36404 0.36571 0.37266 0.37666 0.37957 Alpha virt. eigenvalues -- 0.38259 0.38761 0.39558 0.40073 0.40617 Alpha virt. eigenvalues -- 0.41064 0.41279 0.41828 0.41925 0.42372 Alpha virt. eigenvalues -- 0.42832 0.43186 0.44001 0.44550 0.44997 Alpha virt. eigenvalues -- 0.45537 0.45845 0.46833 0.47135 0.47280 Alpha virt. eigenvalues -- 0.47834 0.48233 0.49210 0.49365 0.50123 Alpha virt. eigenvalues -- 0.50758 0.51047 0.52122 0.52565 0.53063 Alpha virt. eigenvalues -- 0.53672 0.54231 0.54595 0.54798 0.55283 Alpha virt. eigenvalues -- 0.56291 0.56404 0.57050 0.57717 0.58700 Alpha virt. eigenvalues -- 0.58942 0.59409 0.60043 0.60585 0.61397 Alpha virt. eigenvalues -- 0.61918 0.62420 0.63828 0.63992 0.64975 Alpha virt. eigenvalues -- 0.65217 0.65770 0.67173 0.68039 0.69199 Alpha virt. eigenvalues -- 0.70490 0.71396 0.72680 0.73368 0.73755 Alpha virt. eigenvalues -- 0.74157 0.75918 0.76339 0.76578 0.77474 Alpha virt. eigenvalues -- 0.77653 0.78271 0.79076 0.79299 0.79661 Alpha virt. eigenvalues -- 0.80392 0.80990 0.81338 0.82151 0.83253 Alpha virt. eigenvalues -- 0.83779 0.84266 0.84876 0.85677 0.86116 Alpha virt. eigenvalues -- 0.86246 0.86879 0.87680 0.88302 0.88863 Alpha virt. eigenvalues -- 0.89552 0.90120 0.90615 0.90926 0.92202 Alpha virt. eigenvalues -- 0.92901 0.93725 0.94206 0.95039 0.95539 Alpha virt. eigenvalues -- 0.96572 0.96906 0.97640 0.97859 0.98320 Alpha virt. eigenvalues -- 0.98569 0.99652 0.99944 1.00515 1.01252 Alpha virt. eigenvalues -- 1.02368 1.02812 1.03297 1.03986 1.04248 Alpha virt. eigenvalues -- 1.04963 1.05356 1.06814 1.07629 1.08178 Alpha virt. eigenvalues -- 1.08723 1.10101 1.10460 1.10900 1.11113 Alpha virt. eigenvalues -- 1.12256 1.12715 1.13496 1.13667 1.14878 Alpha virt. eigenvalues -- 1.15681 1.15977 1.17368 1.17863 1.19185 Alpha virt. eigenvalues -- 1.19625 1.19843 1.20531 1.22107 1.22451 Alpha virt. eigenvalues -- 1.22908 1.23929 1.24244 1.25589 1.26193 Alpha virt. eigenvalues -- 1.27304 1.27403 1.28532 1.28899 1.30575 Alpha virt. eigenvalues -- 1.31094 1.31735 1.33450 1.33733 1.34144 Alpha virt. eigenvalues -- 1.34728 1.35334 1.36845 1.37736 1.38671 Alpha virt. eigenvalues -- 1.38948 1.40068 1.42027 1.42853 1.43904 Alpha virt. eigenvalues -- 1.44406 1.44797 1.45772 1.46193 1.46990 Alpha virt. eigenvalues -- 1.47693 1.48709 1.49601 1.50083 1.50834 Alpha virt. eigenvalues -- 1.51824 1.52467 1.53093 1.53900 1.54239 Alpha virt. eigenvalues -- 1.55131 1.55416 1.55804 1.57710 1.58287 Alpha virt. eigenvalues -- 1.59073 1.60464 1.60996 1.61689 1.61993 Alpha virt. eigenvalues -- 1.62885 1.63568 1.63889 1.64738 1.65626 Alpha virt. eigenvalues -- 1.66646 1.66888 1.68008 1.68383 1.69382 Alpha virt. eigenvalues -- 1.70216 1.70943 1.71234 1.72757 1.73673 Alpha virt. eigenvalues -- 1.74308 1.74587 1.74901 1.76866 1.77450 Alpha virt. eigenvalues -- 1.77946 1.79519 1.80273 1.81126 1.82039 Alpha virt. eigenvalues -- 1.83005 1.83958 1.84796 1.85988 1.86572 Alpha virt. eigenvalues -- 1.86895 1.87785 1.88428 1.89013 1.89550 Alpha virt. eigenvalues -- 1.91190 1.91393 1.92038 1.93650 1.94682 Alpha virt. eigenvalues -- 1.95118 1.96311 1.97703 1.99222 1.99750 Alpha virt. eigenvalues -- 2.00570 2.02519 2.03764 2.05154 2.06739 Alpha virt. eigenvalues -- 2.07202 2.07483 2.09297 2.10046 2.10241 Alpha virt. eigenvalues -- 2.10318 2.11777 2.13566 2.13774 2.15327 Alpha virt. eigenvalues -- 2.16494 2.16945 2.17067 2.18622 2.19715 Alpha virt. eigenvalues -- 2.19951 2.21858 2.22370 2.24877 2.25679 Alpha virt. eigenvalues -- 2.25818 2.26984 2.28123 2.29162 2.30122 Alpha virt. eigenvalues -- 2.31120 2.32326 2.33056 2.33482 2.36279 Alpha virt. eigenvalues -- 2.37886 2.38522 2.39255 2.41900 2.42233 Alpha virt. eigenvalues -- 2.44071 2.45946 2.47298 2.47564 2.47939 Alpha virt. eigenvalues -- 2.50051 2.51210 2.52719 2.55370 2.56552 Alpha virt. eigenvalues -- 2.58855 2.59472 2.60639 2.64506 2.64953 Alpha virt. eigenvalues -- 2.66523 2.68556 2.70446 2.70730 2.71571 Alpha virt. eigenvalues -- 2.75069 2.76967 2.78617 2.80015 2.81045 Alpha virt. eigenvalues -- 2.84464 2.85420 2.86570 2.87170 2.89609 Alpha virt. eigenvalues -- 2.91060 2.92530 2.96097 2.99378 3.00676 Alpha virt. eigenvalues -- 3.02218 3.03639 3.05573 3.06899 3.09414 Alpha virt. eigenvalues -- 3.12331 3.14183 3.17476 3.19107 3.20365 Alpha virt. eigenvalues -- 3.21929 3.23389 3.25280 3.26904 3.27980 Alpha virt. eigenvalues -- 3.29748 3.30929 3.31787 3.34879 3.36350 Alpha virt. eigenvalues -- 3.38200 3.40552 3.42147 3.43679 3.44580 Alpha virt. eigenvalues -- 3.44863 3.46155 3.46489 3.48262 3.49308 Alpha virt. eigenvalues -- 3.51446 3.51828 3.54320 3.54372 3.55624 Alpha virt. eigenvalues -- 3.55886 3.58727 3.60726 3.61744 3.62898 Alpha virt. eigenvalues -- 3.64353 3.64729 3.65960 3.67964 3.69033 Alpha virt. eigenvalues -- 3.69939 3.71954 3.72565 3.73391 3.73561 Alpha virt. eigenvalues -- 3.74883 3.76464 3.77943 3.79181 3.80672 Alpha virt. eigenvalues -- 3.81832 3.83564 3.83792 3.86979 3.87631 Alpha virt. eigenvalues -- 3.88371 3.91430 3.92242 3.93818 3.95621 Alpha virt. eigenvalues -- 3.97581 3.98238 3.99923 4.00243 4.01593 Alpha virt. eigenvalues -- 4.02472 4.03464 4.03817 4.05687 4.07791 Alpha virt. eigenvalues -- 4.08610 4.09620 4.10455 4.11977 4.12769 Alpha virt. eigenvalues -- 4.13992 4.14269 4.15513 4.16639 4.17409 Alpha virt. eigenvalues -- 4.21122 4.21612 4.25161 4.25892 4.27181 Alpha virt. eigenvalues -- 4.28761 4.29851 4.32057 4.35180 4.36636 Alpha virt. eigenvalues -- 4.38284 4.38592 4.40695 4.43189 4.44170 Alpha virt. eigenvalues -- 4.44939 4.45921 4.47557 4.49261 4.49640 Alpha virt. eigenvalues -- 4.51335 4.52335 4.53449 4.54045 4.57554 Alpha virt. eigenvalues -- 4.58215 4.59377 4.61769 4.62793 4.64623 Alpha virt. eigenvalues -- 4.65074 4.66051 4.68865 4.70800 4.72540 Alpha virt. eigenvalues -- 4.73165 4.74720 4.76037 4.77685 4.79698 Alpha virt. eigenvalues -- 4.81766 4.83910 4.86406 4.87713 4.88424 Alpha virt. eigenvalues -- 4.91207 4.94004 4.95750 4.97232 4.98406 Alpha virt. eigenvalues -- 5.00269 5.01124 5.02175 5.03744 5.05164 Alpha virt. eigenvalues -- 5.08220 5.09485 5.10241 5.11620 5.13255 Alpha virt. eigenvalues -- 5.14012 5.16867 5.17514 5.18258 5.20272 Alpha virt. eigenvalues -- 5.21915 5.22157 5.23993 5.25354 5.28084 Alpha virt. eigenvalues -- 5.29821 5.30659 5.33810 5.34466 5.37656 Alpha virt. eigenvalues -- 5.38428 5.41500 5.42388 5.45143 5.48309 Alpha virt. eigenvalues -- 5.51440 5.53255 5.55441 5.58084 5.59634 Alpha virt. eigenvalues -- 5.62903 5.65079 5.68597 5.70301 5.70503 Alpha virt. eigenvalues -- 5.79706 5.81844 5.83824 5.85194 5.89286 Alpha virt. eigenvalues -- 5.90620 5.91123 5.95269 5.97094 5.97641 Alpha virt. eigenvalues -- 5.99840 6.03233 6.05732 6.06874 6.13078 Alpha virt. eigenvalues -- 6.19921 6.20609 6.22612 6.27340 6.29674 Alpha virt. eigenvalues -- 6.30795 6.34830 6.35811 6.39732 6.44172 Alpha virt. eigenvalues -- 6.45679 6.48846 6.50208 6.53510 6.56630 Alpha virt. eigenvalues -- 6.56747 6.59364 6.61614 6.64292 6.66497 Alpha virt. eigenvalues -- 6.68114 6.70095 6.73560 6.75969 6.78377 Alpha virt. eigenvalues -- 6.79684 6.81212 6.81687 6.90731 6.91523 Alpha virt. eigenvalues -- 6.93044 6.96518 6.99419 7.00031 7.02763 Alpha virt. eigenvalues -- 7.03720 7.09952 7.10699 7.15479 7.19178 Alpha virt. eigenvalues -- 7.20165 7.25767 7.29784 7.30754 7.35266 Alpha virt. eigenvalues -- 7.38078 7.46637 7.50805 7.59545 7.74703 Alpha virt. eigenvalues -- 7.80684 7.84626 7.96913 8.21251 8.31129 Alpha virt. eigenvalues -- 8.36304 13.47368 15.14589 15.28970 15.69467 Alpha virt. eigenvalues -- 17.49684 17.68412 17.82792 18.44615 19.21316 Beta occ. eigenvalues -- -19.36027 -19.31824 -19.31727 -19.30232 -10.35557 Beta occ. eigenvalues -- -10.35147 -10.29466 -10.28566 -10.28197 -1.27619 Beta occ. eigenvalues -- -1.24239 -1.02764 -0.96357 -0.88241 -0.83973 Beta occ. eigenvalues -- -0.80039 -0.72163 -0.68604 -0.61837 -0.60798 Beta occ. eigenvalues -- -0.58486 -0.58382 -0.55971 -0.54485 -0.52542 Beta occ. eigenvalues -- -0.49840 -0.48620 -0.47958 -0.47703 -0.47005 Beta occ. eigenvalues -- -0.44743 -0.43522 -0.42361 -0.39395 -0.36001 Beta occ. eigenvalues -- -0.34504 Beta virt. eigenvalues -- -0.02986 0.02664 0.03520 0.03946 0.04163 Beta virt. eigenvalues -- 0.05397 0.05640 0.05865 0.06165 0.06826 Beta virt. eigenvalues -- 0.07913 0.08236 0.09390 0.10634 0.11107 Beta virt. eigenvalues -- 0.11237 0.11441 0.12069 0.12493 0.12914 Beta virt. eigenvalues -- 0.12952 0.13606 0.14128 0.14840 0.15013 Beta virt. eigenvalues -- 0.15590 0.15722 0.15958 0.16213 0.16433 Beta virt. eigenvalues -- 0.17838 0.18489 0.19112 0.19514 0.19822 Beta virt. eigenvalues -- 0.20711 0.21166 0.22037 0.22547 0.22857 Beta virt. eigenvalues -- 0.23262 0.23905 0.24416 0.25057 0.25252 Beta virt. eigenvalues -- 0.25553 0.26272 0.26851 0.27021 0.27593 Beta virt. eigenvalues -- 0.28295 0.28488 0.29389 0.29906 0.29945 Beta virt. eigenvalues -- 0.30628 0.31146 0.31421 0.32121 0.32546 Beta virt. eigenvalues -- 0.32911 0.33253 0.34253 0.34393 0.34785 Beta virt. eigenvalues -- 0.36092 0.36406 0.36595 0.37272 0.37691 Beta virt. eigenvalues -- 0.38010 0.38282 0.38768 0.39613 0.40083 Beta virt. eigenvalues -- 0.40675 0.41089 0.41319 0.41863 0.41977 Beta virt. eigenvalues -- 0.42381 0.42868 0.43227 0.44007 0.44559 Beta virt. eigenvalues -- 0.45076 0.45572 0.45857 0.46884 0.47153 Beta virt. eigenvalues -- 0.47282 0.47908 0.48256 0.49250 0.49412 Beta virt. eigenvalues -- 0.50201 0.50785 0.51061 0.52158 0.52645 Beta virt. eigenvalues -- 0.53096 0.53705 0.54255 0.54614 0.54829 Beta virt. eigenvalues -- 0.55331 0.56321 0.56442 0.57088 0.57748 Beta virt. eigenvalues -- 0.58778 0.58957 0.59404 0.60075 0.60631 Beta virt. eigenvalues -- 0.61514 0.61946 0.62435 0.63844 0.64119 Beta virt. eigenvalues -- 0.65011 0.65253 0.65818 0.67232 0.68064 Beta virt. eigenvalues -- 0.69230 0.70614 0.71422 0.72864 0.73554 Beta virt. eigenvalues -- 0.73817 0.74400 0.76008 0.76412 0.76659 Beta virt. eigenvalues -- 0.77584 0.77699 0.78320 0.79180 0.79380 Beta virt. eigenvalues -- 0.79679 0.80580 0.81020 0.81363 0.82171 Beta virt. eigenvalues -- 0.83418 0.83972 0.84334 0.84954 0.85793 Beta virt. eigenvalues -- 0.86234 0.86306 0.86927 0.87786 0.88357 Beta virt. eigenvalues -- 0.88929 0.89652 0.90180 0.90689 0.90956 Beta virt. eigenvalues -- 0.92258 0.92986 0.93779 0.94278 0.95060 Beta virt. eigenvalues -- 0.95645 0.96653 0.97040 0.97686 0.97902 Beta virt. eigenvalues -- 0.98386 0.98594 0.99734 0.99987 1.00561 Beta virt. eigenvalues -- 1.01359 1.02447 1.02982 1.03360 1.04052 Beta virt. eigenvalues -- 1.04314 1.05092 1.05405 1.06870 1.07717 Beta virt. eigenvalues -- 1.08216 1.08826 1.10141 1.10498 1.10919 Beta virt. eigenvalues -- 1.11157 1.12277 1.12747 1.13573 1.13809 Beta virt. eigenvalues -- 1.14976 1.15725 1.15995 1.17382 1.17883 Beta virt. eigenvalues -- 1.19293 1.19684 1.20034 1.20545 1.22178 Beta virt. eigenvalues -- 1.22551 1.23078 1.23964 1.24272 1.25639 Beta virt. eigenvalues -- 1.26251 1.27329 1.27421 1.28553 1.28912 Beta virt. eigenvalues -- 1.30707 1.31121 1.31753 1.33495 1.33754 Beta virt. eigenvalues -- 1.34197 1.34779 1.35396 1.36901 1.37781 Beta virt. eigenvalues -- 1.38705 1.39084 1.40129 1.42116 1.43010 Beta virt. eigenvalues -- 1.43930 1.44510 1.44988 1.45942 1.46201 Beta virt. eigenvalues -- 1.47078 1.47764 1.48815 1.49755 1.50186 Beta virt. eigenvalues -- 1.50954 1.51866 1.52542 1.53197 1.53953 Beta virt. eigenvalues -- 1.54304 1.55200 1.55475 1.55895 1.57773 Beta virt. eigenvalues -- 1.58317 1.59124 1.60491 1.61069 1.61752 Beta virt. eigenvalues -- 1.62094 1.62916 1.63654 1.63940 1.64792 Beta virt. eigenvalues -- 1.65725 1.66699 1.66983 1.68067 1.68451 Beta virt. eigenvalues -- 1.69429 1.70262 1.71019 1.71365 1.72797 Beta virt. eigenvalues -- 1.73720 1.74336 1.74678 1.75032 1.76948 Beta virt. eigenvalues -- 1.77515 1.78032 1.79554 1.80354 1.81234 Beta virt. eigenvalues -- 1.82103 1.83041 1.84039 1.84861 1.86043 Beta virt. eigenvalues -- 1.86619 1.86984 1.87947 1.88487 1.89106 Beta virt. eigenvalues -- 1.89592 1.91295 1.91530 1.92139 1.93731 Beta virt. eigenvalues -- 1.94797 1.95174 1.96483 1.97762 1.99484 Beta virt. eigenvalues -- 1.99955 2.00950 2.02597 2.03859 2.05482 Beta virt. eigenvalues -- 2.06892 2.07603 2.07739 2.09367 2.10173 Beta virt. eigenvalues -- 2.10425 2.11041 2.11994 2.13824 2.14265 Beta virt. eigenvalues -- 2.15953 2.16572 2.17118 2.17545 2.18976 Beta virt. eigenvalues -- 2.19995 2.20188 2.22212 2.22617 2.25259 Beta virt. eigenvalues -- 2.25915 2.26385 2.27555 2.28327 2.29402 Beta virt. eigenvalues -- 2.30291 2.31203 2.32458 2.33244 2.33836 Beta virt. eigenvalues -- 2.36950 2.38137 2.38793 2.39368 2.42161 Beta virt. eigenvalues -- 2.42433 2.44319 2.46148 2.47459 2.47932 Beta virt. eigenvalues -- 2.48210 2.50346 2.51409 2.53029 2.55666 Beta virt. eigenvalues -- 2.56728 2.59037 2.59718 2.60940 2.64659 Beta virt. eigenvalues -- 2.65230 2.66791 2.68757 2.70800 2.71056 Beta virt. eigenvalues -- 2.71764 2.75202 2.77334 2.78833 2.80224 Beta virt. eigenvalues -- 2.81200 2.84598 2.85635 2.86768 2.87567 Beta virt. eigenvalues -- 2.89763 2.91305 2.92751 2.96376 2.99572 Beta virt. eigenvalues -- 3.00849 3.02367 3.03907 3.05807 3.07332 Beta virt. eigenvalues -- 3.09559 3.12591 3.14260 3.17499 3.19305 Beta virt. eigenvalues -- 3.20404 3.21963 3.23493 3.25834 3.27148 Beta virt. eigenvalues -- 3.28240 3.30201 3.31122 3.32215 3.35138 Beta virt. eigenvalues -- 3.36486 3.38613 3.40632 3.42479 3.43771 Beta virt. eigenvalues -- 3.44682 3.44895 3.46166 3.46519 3.48302 Beta virt. eigenvalues -- 3.49480 3.51506 3.51938 3.54358 3.54425 Beta virt. eigenvalues -- 3.55673 3.55965 3.58754 3.60782 3.61797 Beta virt. eigenvalues -- 3.62963 3.64477 3.64788 3.66021 3.68084 Beta virt. eigenvalues -- 3.69072 3.69975 3.71974 3.72630 3.73453 Beta virt. eigenvalues -- 3.73628 3.74946 3.76546 3.77965 3.79211 Beta virt. eigenvalues -- 3.80709 3.81870 3.83613 3.83850 3.87045 Beta virt. eigenvalues -- 3.87717 3.88481 3.91507 3.92335 3.93858 Beta virt. eigenvalues -- 3.95676 3.97676 3.98297 4.00002 4.00297 Beta virt. eigenvalues -- 4.01694 4.02552 4.03605 4.03908 4.05762 Beta virt. eigenvalues -- 4.07942 4.08677 4.09681 4.10489 4.12010 Beta virt. eigenvalues -- 4.12834 4.14058 4.14432 4.15645 4.16718 Beta virt. eigenvalues -- 4.17516 4.21251 4.21829 4.25251 4.26040 Beta virt. eigenvalues -- 4.27354 4.28854 4.29918 4.32366 4.35298 Beta virt. eigenvalues -- 4.36814 4.38363 4.39139 4.41012 4.43600 Beta virt. eigenvalues -- 4.44256 4.45202 4.45965 4.47798 4.49649 Beta virt. eigenvalues -- 4.50206 4.51623 4.52364 4.53501 4.54722 Beta virt. eigenvalues -- 4.57568 4.58594 4.59571 4.61948 4.63057 Beta virt. eigenvalues -- 4.64677 4.65467 4.66475 4.69097 4.70958 Beta virt. eigenvalues -- 4.72953 4.73398 4.74949 4.76119 4.78139 Beta virt. eigenvalues -- 4.79747 4.81959 4.84447 4.87033 4.87874 Beta virt. eigenvalues -- 4.88534 4.91330 4.94151 4.95857 4.97359 Beta virt. eigenvalues -- 4.98499 5.00343 5.01206 5.02269 5.03841 Beta virt. eigenvalues -- 5.05265 5.08389 5.09579 5.10299 5.11770 Beta virt. eigenvalues -- 5.13316 5.14041 5.16898 5.17574 5.18308 Beta virt. eigenvalues -- 5.20299 5.21995 5.22178 5.24042 5.25399 Beta virt. eigenvalues -- 5.28184 5.29876 5.30694 5.33831 5.34510 Beta virt. eigenvalues -- 5.37713 5.38502 5.41550 5.42438 5.45188 Beta virt. eigenvalues -- 5.48376 5.51476 5.53275 5.55467 5.58134 Beta virt. eigenvalues -- 5.59689 5.62939 5.65340 5.68623 5.70352 Beta virt. eigenvalues -- 5.70708 5.80020 5.82036 5.83991 5.85748 Beta virt. eigenvalues -- 5.89669 5.90825 5.91388 5.95291 5.97596 Beta virt. eigenvalues -- 5.98598 6.00544 6.04036 6.05861 6.07771 Beta virt. eigenvalues -- 6.13184 6.20127 6.21923 6.25191 6.29845 Beta virt. eigenvalues -- 6.31085 6.33057 6.35294 6.36416 6.39992 Beta virt. eigenvalues -- 6.44354 6.45949 6.50286 6.51486 6.54977 Beta virt. eigenvalues -- 6.56690 6.57696 6.59564 6.62335 6.65696 Beta virt. eigenvalues -- 6.68151 6.68496 6.71531 6.74586 6.76496 Beta virt. eigenvalues -- 6.79729 6.81398 6.84067 6.85876 6.91121 Beta virt. eigenvalues -- 6.92613 6.93194 6.99181 7.00103 7.01703 Beta virt. eigenvalues -- 7.03184 7.05501 7.10017 7.10833 7.16328 Beta virt. eigenvalues -- 7.20939 7.23063 7.26776 7.30797 7.32632 Beta virt. eigenvalues -- 7.35401 7.39525 7.49269 7.51256 7.59566 Beta virt. eigenvalues -- 7.74708 7.81625 7.84709 7.98186 8.21270 Beta virt. eigenvalues -- 8.32056 8.36388 13.50189 15.15474 15.29504 Beta virt. eigenvalues -- 15.69473 17.49678 17.68408 17.82805 18.44613 Beta virt. eigenvalues -- 19.21334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380526 0.468482 -0.008370 0.003145 -0.017903 -0.010727 2 C 0.468482 6.503847 0.372065 0.459437 -0.327093 -0.224785 3 H -0.008370 0.372065 0.405165 -0.018808 -0.021862 0.007173 4 H 0.003145 0.459437 -0.018808 0.385806 -0.049919 -0.045767 5 C -0.017903 -0.327093 -0.021862 -0.049919 5.844866 0.230794 6 H -0.010727 -0.224785 0.007173 -0.045767 0.230794 0.687324 7 C -0.008421 0.109299 -0.023174 0.011513 -0.179053 -0.085672 8 H 0.003391 -0.021616 -0.007820 -0.006308 -0.039078 0.021545 9 H -0.019684 -0.025903 -0.012592 0.010418 -0.075280 -0.022634 10 C 0.005403 -0.070683 -0.002568 -0.008705 0.163359 0.030824 11 H -0.000301 -0.001285 0.000648 -0.000172 0.040065 0.009222 12 C -0.001075 0.000723 0.001514 0.000824 -0.029308 -0.005351 13 H -0.000051 0.001582 0.000223 0.000048 0.008381 0.006812 14 H -0.000313 0.001596 0.000236 0.000255 0.000672 -0.000802 15 H 0.000240 0.001226 -0.000035 0.000034 -0.008519 -0.003642 16 O -0.003860 0.062329 -0.002085 0.006266 -0.261811 -0.006312 17 O -0.004824 -0.019742 0.018622 0.000567 -0.108607 -0.000840 18 H -0.000360 -0.010676 0.010145 -0.004952 0.014483 0.008055 19 O 0.001007 0.015085 0.000751 0.001000 0.004743 -0.020088 20 O 0.001224 0.000380 0.000425 -0.000319 0.000185 0.004068 7 8 9 10 11 12 1 H -0.008421 0.003391 -0.019684 0.005403 -0.000301 -0.001075 2 C 0.109299 -0.021616 -0.025903 -0.070683 -0.001285 0.000723 3 H -0.023174 -0.007820 -0.012592 -0.002568 0.000648 0.001514 4 H 0.011513 -0.006308 0.010418 -0.008705 -0.000172 0.000824 5 C -0.179053 -0.039078 -0.075280 0.163359 0.040065 -0.029308 6 H -0.085672 0.021545 -0.022634 0.030824 0.009222 -0.005351 7 C 6.093418 0.348389 0.319145 -0.142497 -0.108437 0.040675 8 H 0.348389 0.672550 -0.209681 -0.031604 -0.036384 -0.007936 9 H 0.319145 -0.209681 0.908389 -0.131493 -0.047175 0.046674 10 C -0.142497 -0.031604 -0.131493 5.854701 0.431126 -0.242532 11 H -0.108437 -0.036384 -0.047175 0.431126 0.634604 -0.155843 12 C 0.040675 -0.007936 0.046674 -0.242532 -0.155843 6.113006 13 H -0.055112 0.005831 0.002401 0.015867 -0.008178 0.333784 14 H 0.017216 -0.013994 0.005596 -0.009330 0.002599 0.370176 15 H 0.006397 0.006665 0.000941 -0.089072 -0.036771 0.502984 16 O 0.065869 0.005426 -0.010599 -0.003323 0.000122 -0.007975 17 O -0.015487 -0.061338 0.037053 0.004269 -0.003447 0.015705 18 H 0.013381 0.006158 -0.001516 -0.000207 -0.000202 -0.002911 19 O 0.030991 0.009084 -0.021833 -0.035274 -0.135037 0.064902 20 O -0.012161 0.017520 -0.045571 -0.034868 0.027193 -0.008442 13 14 15 16 17 18 1 H -0.000051 -0.000313 0.000240 -0.003860 -0.004824 -0.000360 2 C 0.001582 0.001596 0.001226 0.062329 -0.019742 -0.010676 3 H 0.000223 0.000236 -0.000035 -0.002085 0.018622 0.010145 4 H 0.000048 0.000255 0.000034 0.006266 0.000567 -0.004952 5 C 0.008381 0.000672 -0.008519 -0.261811 -0.108607 0.014483 6 H 0.006812 -0.000802 -0.003642 -0.006312 -0.000840 0.008055 7 C -0.055112 0.017216 0.006397 0.065869 -0.015487 0.013381 8 H 0.005831 -0.013994 0.006665 0.005426 -0.061338 0.006158 9 H 0.002401 0.005596 0.000941 -0.010599 0.037053 -0.001516 10 C 0.015867 -0.009330 -0.089072 -0.003323 0.004269 -0.000207 11 H -0.008178 0.002599 -0.036771 0.000122 -0.003447 -0.000202 12 C 0.333784 0.370176 0.502984 -0.007975 0.015705 -0.002911 13 H 0.395986 -0.002525 -0.014961 -0.002769 0.000148 -0.000628 14 H -0.002525 0.345457 -0.013163 -0.004563 0.001844 0.000606 15 H -0.014961 -0.013163 0.460791 -0.001313 0.003446 -0.000271 16 O -0.002769 -0.004563 -0.001313 8.827186 -0.157354 0.007299 17 O 0.000148 0.001844 0.003446 -0.157354 8.439001 0.145802 18 H -0.000628 0.000606 -0.000271 0.007299 0.145802 0.684548 19 O 0.021446 -0.005569 0.027110 -0.002029 -0.000529 0.000000 20 O -0.002925 0.000497 -0.004875 -0.001462 -0.000021 0.000022 19 20 1 H 0.001007 0.001224 2 C 0.015085 0.000380 3 H 0.000751 0.000425 4 H 0.001000 -0.000319 5 C 0.004743 0.000185 6 H -0.020088 0.004068 7 C 0.030991 -0.012161 8 H 0.009084 0.017520 9 H -0.021833 -0.045571 10 C -0.035274 -0.034868 11 H -0.135037 0.027193 12 C 0.064902 -0.008442 13 H 0.021446 -0.002925 14 H -0.005569 0.000497 15 H 0.027110 -0.004875 16 O -0.002029 -0.001462 17 O -0.000529 -0.000021 18 H 0.000000 0.000022 19 O 8.587207 -0.306741 20 O -0.306741 8.765303 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000550 -0.000279 -0.000606 0.000984 -0.000450 -0.000454 2 C -0.000279 0.004217 0.000994 -0.001777 -0.003112 0.001876 3 H -0.000606 0.000994 0.001120 -0.000730 -0.001556 0.000437 4 H 0.000984 -0.001777 -0.000730 -0.000121 0.002599 -0.000030 5 C -0.000450 -0.003112 -0.001556 0.002599 0.008797 -0.006071 6 H -0.000454 0.001876 0.000437 -0.000030 -0.006071 0.001956 7 C 0.000437 -0.002581 0.000358 -0.001271 0.003223 0.001727 8 H -0.001098 0.003999 0.001001 -0.000538 -0.018257 0.004713 9 H 0.001388 -0.003568 -0.000607 0.000108 0.011857 -0.002127 10 C -0.000673 0.001420 0.000192 0.000701 -0.001411 -0.000931 11 H -0.000124 0.000134 0.000037 0.000055 0.001717 -0.000557 12 C 0.000230 -0.000688 -0.000155 -0.000014 0.000003 -0.000174 13 H -0.000029 -0.000036 0.000017 -0.000056 -0.000210 0.000350 14 H -0.000018 -0.000538 -0.000022 -0.000035 0.001842 -0.000376 15 H 0.000054 0.000254 -0.000007 0.000017 -0.000547 0.000227 16 O 0.000027 -0.000068 0.000092 0.000177 0.001320 -0.000890 17 O 0.000019 -0.000196 -0.000073 0.000091 0.000502 -0.000160 18 H 0.000014 -0.000351 -0.000099 0.000055 0.000285 -0.000127 19 O 0.000272 0.000040 -0.000185 0.000105 0.007219 -0.003479 20 O -0.000088 -0.000365 0.000024 -0.000157 -0.004220 0.001902 7 8 9 10 11 12 1 H 0.000437 -0.001098 0.001388 -0.000673 -0.000124 0.000230 2 C -0.002581 0.003999 -0.003568 0.001420 0.000134 -0.000688 3 H 0.000358 0.001001 -0.000607 0.000192 0.000037 -0.000155 4 H -0.001271 -0.000538 0.000108 0.000701 0.000055 -0.000014 5 C 0.003223 -0.018257 0.011857 -0.001411 0.001717 0.000003 6 H 0.001727 0.004713 -0.002127 -0.000931 -0.000557 -0.000174 7 C 0.024854 -0.014279 -0.005450 0.011387 -0.008336 0.007684 8 H -0.014279 0.078518 -0.026053 -0.015192 -0.010747 0.000747 9 H -0.005450 -0.026053 0.004475 0.009584 0.004882 -0.001861 10 C 0.011387 -0.015192 0.009584 -0.008169 0.013480 -0.011247 11 H -0.008336 -0.010747 0.004882 0.013480 0.026139 -0.007934 12 C 0.007684 0.000747 -0.001861 -0.011247 -0.007934 0.008187 13 H 0.000833 -0.000709 -0.000229 0.003918 0.001191 -0.002589 14 H -0.003478 -0.005194 0.000865 0.008490 0.002353 -0.004576 15 H 0.002099 0.003405 -0.000900 -0.019102 -0.005452 0.009727 16 O -0.000077 -0.001499 0.000410 -0.000419 0.000175 -0.000044 17 O 0.000302 -0.000107 -0.000054 -0.000701 -0.000035 0.000173 18 H 0.000227 -0.000684 0.000138 0.000071 -0.000003 0.000052 19 O 0.000448 -0.006296 0.004937 -0.016595 -0.016924 0.010511 20 O 0.000982 0.004354 -0.002266 0.009494 0.004048 -0.004621 13 14 15 16 17 18 1 H -0.000029 -0.000018 0.000054 0.000027 0.000019 0.000014 2 C -0.000036 -0.000538 0.000254 -0.000068 -0.000196 -0.000351 3 H 0.000017 -0.000022 -0.000007 0.000092 -0.000073 -0.000099 4 H -0.000056 -0.000035 0.000017 0.000177 0.000091 0.000055 5 C -0.000210 0.001842 -0.000547 0.001320 0.000502 0.000285 6 H 0.000350 -0.000376 0.000227 -0.000890 -0.000160 -0.000127 7 C 0.000833 -0.003478 0.002099 -0.000077 0.000302 0.000227 8 H -0.000709 -0.005194 0.003405 -0.001499 -0.000107 -0.000684 9 H -0.000229 0.000865 -0.000900 0.000410 -0.000054 0.000138 10 C 0.003918 0.008490 -0.019102 -0.000419 -0.000701 0.000071 11 H 0.001191 0.002353 -0.005452 0.000175 -0.000035 -0.000003 12 C -0.002589 -0.004576 0.009727 -0.000044 0.000173 0.000052 13 H -0.002215 0.002878 -0.002809 0.000274 -0.000055 -0.000027 14 H 0.002878 0.003082 -0.005861 0.000333 0.000072 0.000098 15 H -0.002809 -0.005861 0.014028 -0.000354 0.000066 -0.000005 16 O 0.000274 0.000333 -0.000354 0.000503 -0.000038 0.000062 17 O -0.000055 0.000072 0.000066 -0.000038 -0.000044 0.000176 18 H -0.000027 0.000098 -0.000005 0.000062 0.000176 0.000089 19 O -0.002169 -0.000561 0.008334 0.000837 0.000146 0.000048 20 O 0.000039 0.000116 -0.000890 -0.000358 -0.000024 -0.000016 19 20 1 H 0.000272 -0.000088 2 C 0.000040 -0.000365 3 H -0.000185 0.000024 4 H 0.000105 -0.000157 5 C 0.007219 -0.004220 6 H -0.003479 0.001902 7 C 0.000448 0.000982 8 H -0.006296 0.004354 9 H 0.004937 -0.002266 10 C -0.016595 0.009494 11 H -0.016924 0.004048 12 C 0.010511 -0.004621 13 H -0.002169 0.000039 14 H -0.000561 0.000116 15 H 0.008334 -0.000890 16 O 0.000837 -0.000358 17 O 0.000146 -0.000024 18 H 0.000048 -0.000016 19 O 0.473963 -0.171111 20 O -0.171111 0.869178 Mulliken charges and spin densities: 1 2 1 H 0.212471 0.000156 2 C -1.294268 -0.000624 3 H 0.280348 0.000233 4 H 0.255636 0.000163 5 C 0.810887 0.003532 6 H 0.420801 -0.002186 7 C -0.426278 0.019091 8 H 0.339200 -0.003916 9 H 0.293347 -0.004471 10 C 0.296606 -0.015702 11 H 0.387650 0.004101 12 C -1.029593 0.003413 13 H 0.294640 -0.001633 14 H 0.303508 -0.000530 15 H 0.162787 0.002284 16 O -0.509040 0.000462 17 O -0.294267 0.000060 18 H 0.131224 0.000005 19 O -0.236226 0.289542 20 O -0.399432 0.706022 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.545813 -0.000072 5 C 1.231688 0.001345 7 C 0.206269 0.010704 10 C 0.684256 -0.011602 12 C -0.268658 0.003534 16 O -0.509040 0.000462 17 O -0.163043 0.000064 19 O -0.236226 0.289542 20 O -0.399432 0.706022 Electronic spatial extent (au): = 1396.2051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6339 Y= 0.1915 Z= 1.1246 Tot= 2.8704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5200 YY= -55.1582 ZZ= -54.8831 XY= -6.4988 XZ= -1.9021 YZ= 0.7498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3338 YY= -0.3045 ZZ= -0.0293 XY= -6.4988 XZ= -1.9021 YZ= 0.7498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.9045 YYY= 0.8273 ZZZ= -2.1180 XYY= -0.0709 XXY= 14.1733 XXZ= 3.5174 XZZ= -1.4888 YZZ= 0.0747 YYZ= -1.0971 XYZ= 0.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -936.0301 YYYY= -522.6541 ZZZZ= -159.5923 XXXY= 9.9436 XXXZ= -11.7565 YYYX= 13.1153 YYYZ= -0.0664 ZZZX= 2.6257 ZZZY= 3.6014 XXYY= -272.7055 XXZZ= -204.2839 YYZZ= -114.4087 XXYZ= 0.1807 YYXZ= -1.6076 ZZXY= 4.9144 N-N= 5.042466224859D+02 E-N=-2.175593584068D+03 KE= 4.950207886083D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00127 -0.00045 -0.00042 2 C(13) 0.00005 0.05090 0.01816 0.01698 3 H(1) 0.00007 0.31813 0.11352 0.10612 4 H(1) 0.00006 0.27482 0.09806 0.09167 5 C(13) -0.00020 -0.22160 -0.07907 -0.07392 6 H(1) -0.00001 -0.03870 -0.01381 -0.01291 7 C(13) 0.00461 5.17921 1.84807 1.72760 8 H(1) -0.00036 -1.59997 -0.57091 -0.53369 9 H(1) -0.00024 -1.05157 -0.37523 -0.35077 10 C(13) -0.01003 -11.27184 -4.02207 -3.75988 11 H(1) 0.00334 14.95166 5.33512 4.98734 12 C(13) -0.00013 -0.14574 -0.05200 -0.04861 13 H(1) -0.00016 -0.70419 -0.25127 -0.23489 14 H(1) -0.00037 -1.65448 -0.59036 -0.55188 15 H(1) -0.00007 -0.30075 -0.10731 -0.10032 16 O(17) 0.00011 -0.06909 -0.02465 -0.02305 17 O(17) -0.00010 0.06061 0.02163 0.02022 18 H(1) 0.00000 -0.01557 -0.00556 -0.00519 19 O(17) 0.04068 -24.66280 -8.80030 -8.22662 20 O(17) 0.03990 -24.18789 -8.63084 -8.06821 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002835 -0.000796 -0.002038 2 Atom 0.002998 -0.001305 -0.001694 3 Atom 0.002073 -0.001089 -0.000984 4 Atom 0.001947 -0.000903 -0.001043 5 Atom 0.007217 -0.003606 -0.003611 6 Atom 0.009220 -0.005149 -0.004071 7 Atom 0.007772 0.000253 -0.008025 8 Atom 0.002142 -0.002007 -0.000135 9 Atom 0.007443 -0.006575 -0.000868 10 Atom 0.000248 0.001761 -0.002009 11 Atom -0.008415 0.001839 0.006576 12 Atom -0.000360 0.005379 -0.005019 13 Atom 0.000094 0.003738 -0.003833 14 Atom -0.000384 0.002377 -0.001993 15 Atom -0.004116 0.008534 -0.004418 16 Atom 0.003016 -0.001473 -0.001544 17 Atom 0.001685 -0.000467 -0.001219 18 Atom 0.001260 -0.000549 -0.000711 19 Atom 0.732749 -0.119124 -0.613625 20 Atom 1.355929 -0.220266 -1.135663 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002294 0.000419 -0.000213 2 Atom -0.001137 0.000228 0.000106 3 Atom -0.000543 0.000803 -0.000142 4 Atom -0.000667 -0.000389 0.000067 5 Atom 0.000350 0.000294 0.000039 6 Atom -0.001356 -0.005097 0.000226 7 Atom -0.010731 0.014878 -0.007872 8 Atom 0.001989 0.004629 0.001694 9 Atom -0.000372 0.010726 -0.002124 10 Atom 0.010251 0.010635 0.006398 11 Atom 0.005436 0.006119 0.012155 12 Atom 0.007092 -0.000100 0.000997 13 Atom 0.005741 -0.001643 -0.002122 14 Atom 0.003060 0.000808 0.001456 15 Atom 0.001889 0.000087 0.000604 16 Atom 0.001906 -0.000946 -0.000509 17 Atom 0.001090 0.000277 -0.000030 18 Atom 0.000547 0.000103 0.000019 19 Atom -1.049840 -0.536372 0.415979 20 Atom -1.930641 -0.984331 0.676641 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -1.107 -0.395 -0.369 -0.0456 0.0841 0.9954 1 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.4389 0.8968 -0.0557 Bcc 0.0040 2.124 0.758 0.709 0.8974 -0.4343 0.0778 Baa -0.0018 -0.243 -0.087 -0.081 -0.1688 -0.5498 0.8181 2 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 0.1741 0.8003 0.5737 Bcc 0.0033 0.441 0.157 0.147 0.9701 -0.2393 0.0394 Baa -0.0012 -0.634 -0.226 -0.212 -0.0699 0.6713 0.7379 3 H(1) Bbb -0.0012 -0.626 -0.223 -0.209 0.2774 0.7236 -0.6321 Bcc 0.0024 1.260 0.450 0.420 0.9582 -0.1605 0.2368 Baa -0.0011 -0.587 -0.209 -0.196 0.1909 0.3333 0.9233 4 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 0.1573 0.9180 -0.3640 Bcc 0.0021 1.144 0.408 0.382 0.9689 -0.2147 -0.1229 Baa -0.0036 -0.489 -0.175 -0.163 0.0030 -0.6953 0.7187 5 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 -0.0421 0.7179 0.6948 Bcc 0.0072 0.971 0.346 0.324 0.9991 0.0324 0.0272 Baa -0.0059 -3.137 -1.120 -1.047 0.3282 0.3360 0.8828 6 H(1) Bbb -0.0052 -2.766 -0.987 -0.922 -0.0336 0.9382 -0.3445 Bcc 0.0111 5.903 2.106 1.969 0.9440 -0.0834 -0.3192 Baa -0.0171 -2.294 -0.818 -0.765 -0.4789 0.0995 0.8722 7 C(13) Bbb -0.0070 -0.940 -0.335 -0.313 0.4702 0.8681 0.1591 Bcc 0.0241 3.233 1.154 1.079 0.7413 -0.4864 0.4625 Baa -0.0038 -2.014 -0.718 -0.672 -0.5920 -0.1000 0.7997 8 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 -0.2922 0.9514 -0.0974 Bcc 0.0066 3.503 1.250 1.168 0.7510 0.2914 0.5925 Baa -0.0092 -4.892 -1.745 -1.632 -0.4533 0.5251 0.7203 9 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 0.3487 0.8481 -0.3989 Bcc 0.0149 7.948 2.836 2.651 0.8203 -0.0703 0.5676 Baa -0.0122 -1.632 -0.582 -0.544 0.7447 -0.2672 -0.6116 10 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.2209 0.7660 -0.6037 Bcc 0.0184 2.469 0.881 0.824 0.6298 0.5846 0.5114 Baa -0.0109 -5.807 -2.072 -1.937 0.9529 -0.2630 -0.1508 11 H(1) Bbb -0.0081 -4.345 -1.551 -1.449 0.1017 0.7459 -0.6582 Bcc 0.0190 10.153 3.623 3.387 0.2856 0.6119 0.7376 Baa -0.0057 -0.770 -0.275 -0.257 0.5865 -0.4353 0.6830 12 C(13) Bbb -0.0045 -0.598 -0.213 -0.200 -0.5885 0.3504 0.7287 Bcc 0.0102 1.369 0.488 0.457 0.5565 0.8293 0.0507 Baa -0.0044 -2.364 -0.844 -0.789 0.2952 0.0405 0.9546 13 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 0.7607 -0.6145 -0.2092 Bcc 0.0085 4.547 1.622 1.517 0.5781 0.7879 -0.2122 Baa -0.0025 -1.329 -0.474 -0.443 0.4359 -0.4982 0.7495 14 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.7319 -0.2884 -0.6174 Bcc 0.0048 2.541 0.907 0.848 0.5237 0.8177 0.2389 Baa -0.0044 -2.372 -0.847 -0.791 0.0241 -0.0500 0.9985 15 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 0.9892 -0.1431 -0.0311 Bcc 0.0088 4.716 1.683 1.573 0.1444 0.9884 0.0460 Baa -0.0022 0.161 0.057 0.054 -0.2786 0.9132 0.2975 16 O(17) Bbb -0.0017 0.123 0.044 0.041 0.2764 -0.2204 0.9354 Bcc 0.0039 -0.284 -0.101 -0.095 0.9198 0.3429 -0.1910 Baa -0.0013 0.093 0.033 0.031 -0.1950 0.2938 0.9358 17 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.3359 0.8764 -0.3451 Bcc 0.0022 -0.156 -0.056 -0.052 0.9215 0.3817 0.0722 Baa -0.0007 -0.384 -0.137 -0.128 -0.1569 0.3984 0.9037 18 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 -0.2229 0.8771 -0.4254 Bcc 0.0014 0.756 0.270 0.252 0.9621 0.2682 0.0488 Baa -0.8653 62.612 22.342 20.885 0.2592 0.7222 -0.6412 19 O(17) Bbb -0.7778 56.281 20.082 18.773 0.5535 0.4330 0.7114 Bcc 1.6431 -118.893 -42.424 -39.658 0.7914 -0.5394 -0.2875 Baa -1.5211 110.069 39.275 36.715 0.4681 0.8390 -0.2775 20 O(17) Bbb -1.4771 106.881 38.138 35.652 0.3818 0.0913 0.9197 Bcc 2.9982 -216.950 -77.413 -72.367 0.7970 -0.5364 -0.2776 --------------------------------------------------------------------------------- 1\1\GINC-NODE351\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.2627108 92,-2.6779356851,0.1462938071\C,1.8269305802,-1.7550876894,0.017154991 \H,2.3681293565,-1.5578711346,0.9426360104\H,2.5446276819,-1.902958799 5,-0.7893754147\C,0.8851103567,-0.6106327879,-0.3163231865\H,0.3205955 633,-0.8566361834,-1.2189222341\C,-0.0782500008,-0.3132306203,0.828266 3333\H,0.4694276656,0.1792620352,1.6327090791\H,-0.4394207729,-1.26248 40722,1.2253580474\C,-1.2975239034,0.5308250273,0.4893974222\H,-1.9261 335438,0.6040752109,1.3774808163\C,-1.0345125331,1.9021815679,-0.09122 90815\H,-0.5405828892,1.8331265936,-1.0573715506\H,-0.3764464269,2.457 0700209,0.5756302475\H,-1.9678368278,2.451407842,-0.203788204\O,1.5965 306914,0.5484832988,-0.7546720301\O,2.3702324298,1.061402804,0.3281871 894\H,3.2612279668,0.8222583473,0.0560302351\O,-2.115389869,-0.1659213 528,-0.5068147808\O,-2.6536114172,-1.2492314227,-0.0314286966\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8653399\S2=0.754641\S2-1=0.\S2A=0. 750014\RMSD=3.021e-09\RMSF=7.221e-06\Dipole=1.0370129,0.0883234,0.4382 857\Quadrupole=0.342368,-0.3264953,-0.0158727,-4.8290604,-1.4020694,0. 5610966\PG=C01 [X(C5H11O4)]\\@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 2 days 10 hours 29 minutes 21.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:08:59 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r024.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.262710892,-2.6779356851,0.1462938071 C,0,1.8269305802,-1.7550876894,0.017154991 H,0,2.3681293565,-1.5578711346,0.9426360104 H,0,2.5446276819,-1.9029587995,-0.7893754147 C,0,0.8851103567,-0.6106327879,-0.3163231865 H,0,0.3205955633,-0.8566361834,-1.2189222341 C,0,-0.0782500008,-0.3132306203,0.8282663333 H,0,0.4694276656,0.1792620352,1.6327090791 H,0,-0.4394207729,-1.2624840722,1.2253580474 C,0,-1.2975239034,0.5308250273,0.4893974222 H,0,-1.9261335438,0.6040752109,1.3774808163 C,0,-1.0345125331,1.9021815679,-0.0912290815 H,0,-0.5405828892,1.8331265936,-1.0573715506 H,0,-0.3764464269,2.4570700209,0.5756302475 H,0,-1.9678368278,2.451407842,-0.203788204 O,0,1.5965306914,0.5484832988,-0.7546720301 O,0,2.3702324298,1.061402804,0.3281871894 H,0,3.2612279668,0.8222583473,0.0560302351 O,0,-2.115389869,-0.1659213528,-0.5068147808 O,0,-2.6536114172,-1.2492314227,-0.0314286966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5192 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5253 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4289 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0907 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5211 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5123 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4652 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4263 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9618 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2997 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.045 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2951 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0665 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0224 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9684 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.3689 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.3909 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.9443 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 111.7013 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.7227 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.7455 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 112.7357 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9264 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.2219 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 116.5683 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.9051 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4357 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 107.3769 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 108.5356 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 116.6993 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 109.574 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.6108 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.3007 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.5009 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 111.2591 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.3954 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.3682 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 107.5788 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 109.2444 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.9243 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 109.2013 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.4357 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.2607 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.6331 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.2048 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -168.2927 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.1816 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.3437 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 72.1589 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.8464 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -176.3157 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -48.8132 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 73.1555 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -42.7264 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -163.8024 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -165.1971 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 78.9209 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -42.155 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -53.7908 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -169.6728 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 69.2512 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -66.2311 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 177.7134 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 60.8443 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 176.1407 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -58.1116 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 61.6458 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -60.5634 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 65.1843 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -175.0583 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 54.6185 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -179.6338 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -59.8764 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 64.0497 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -54.6712 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -174.5041 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -171.2477 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 70.0314 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -49.8015 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -57.8645 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) -176.5854 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 63.5817 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 67.1248 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -49.431 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -166.4706 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 107.6799 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 1.262711 -2.677936 0.146294 2 6 0 1.826931 -1.755088 0.017155 3 1 0 2.368129 -1.557871 0.942636 4 1 0 2.544628 -1.902959 -0.789375 5 6 0 0.885110 -0.610633 -0.316323 6 1 0 0.320596 -0.856636 -1.218922 7 6 0 -0.078250 -0.313231 0.828266 8 1 0 0.469428 0.179262 1.632709 9 1 0 -0.439421 -1.262484 1.225358 10 6 0 -1.297524 0.530825 0.489397 11 1 0 -1.926134 0.604075 1.377481 12 6 0 -1.034513 1.902182 -0.091229 13 1 0 -0.540583 1.833127 -1.057372 14 1 0 -0.376446 2.457070 0.575630 15 1 0 -1.967837 2.451408 -0.203788 16 8 0 1.596531 0.548483 -0.754672 17 8 0 2.370232 1.061403 0.328187 18 1 0 3.261228 0.822258 0.056030 19 8 0 -2.115390 -0.165921 -0.506815 20 8 0 -2.653611 -1.249231 -0.031429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089343 0.000000 3 H 1.763705 1.090094 0.000000 4 H 1.766176 1.089700 1.774852 0.000000 5 C 2.151822 1.519214 2.163697 2.155895 0.000000 6 H 2.463438 2.145728 3.058833 2.495119 1.092648 7 C 2.802694 2.523206 2.747177 3.467490 1.525318 8 H 3.316973 2.862610 2.664376 3.809015 2.143701 9 H 2.462750 2.615103 2.837168 3.657035 2.134496 10 C 4.119304 3.900080 4.243241 4.724478 2.591525 11 H 4.738792 4.636985 4.827401 5.564907 3.499654 12 C 5.129437 4.644914 4.961735 5.270365 3.170151 13 H 5.005034 4.431141 4.894845 4.852698 2.924673 14 H 5.407351 4.786339 4.877206 5.422708 3.434808 15 H 6.071998 5.669540 6.015747 6.298076 4.186653 16 O 3.366445 2.440336 2.812996 2.628623 1.428922 17 O 3.904144 2.885227 2.690381 3.172822 2.327377 18 H 4.031572 2.949819 2.692343 2.941944 2.799600 19 O 4.260086 4.282743 4.913286 4.981255 3.039253 20 O 4.172573 4.509269 5.124641 5.293726 3.607149 6 7 8 9 10 6 H 0.000000 7 C 2.155307 0.000000 8 H 3.037604 1.090701 0.000000 9 H 2.591687 1.090508 1.752305 0.000000 10 C 2.731614 1.521148 2.133747 2.119891 0.000000 11 H 3.731324 2.134891 2.446287 2.391129 1.090508 12 C 3.274001 2.582240 2.863957 3.478886 1.512257 13 H 2.828878 2.894172 3.315407 3.847583 2.159038 14 H 3.832354 2.797733 2.649779 3.776400 2.136876 15 H 4.148563 3.504126 3.804685 4.262805 2.149061 16 O 1.953945 2.460312 2.665760 3.368267 3.150170 17 O 3.205220 2.852150 2.468402 3.754932 3.709439 18 H 3.618219 3.610789 3.270093 4.405483 4.588568 19 O 2.630249 2.440098 3.373128 2.647970 1.465196 20 O 3.226481 2.871874 3.816192 2.546042 2.297571 11 12 13 14 15 11 H 0.000000 12 C 2.153411 0.000000 13 H 3.059220 1.087275 0.000000 14 H 2.545208 1.088877 1.755831 0.000000 15 H 2.432034 1.088767 1.774241 1.772018 0.000000 16 O 4.118049 3.032333 2.511810 3.050417 4.077905 17 O 4.446226 3.532012 3.314842 3.090851 4.586279 18 H 5.357477 4.431851 4.088433 4.021849 5.483133 19 O 2.044329 2.370244 2.603713 3.328017 2.638941 20 O 2.439056 3.543510 3.875355 4.392115 3.767589 16 17 18 19 20 16 O 0.000000 17 O 1.426284 0.000000 18 H 1.871739 0.961838 0.000000 19 O 3.788161 4.724866 5.495572 0.000000 20 O 4.671035 5.541422 6.267698 1.299706 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 1.228053 -2.694289 0.132833 2 6 0 1.802703 -1.777102 0.009484 3 1 0 2.342558 -1.589451 0.937735 4 1 0 2.521752 -1.929526 -0.794991 5 6 0 0.874569 -0.621188 -0.322844 6 1 0 0.310786 -0.857461 -1.228495 7 6 0 -0.089767 -0.317928 0.819384 8 1 0 0.460212 0.165391 1.627810 9 1 0 -0.462663 -1.264787 1.211321 10 6 0 -1.298567 0.540634 0.479435 11 1 0 -1.929646 0.617152 1.365489 12 6 0 -1.018573 1.911363 -0.094696 13 1 0 -0.521829 1.840811 -1.059286 14 1 0 -0.357025 2.456426 0.576806 15 1 0 -1.945474 2.471115 -0.208474 16 8 0 1.600117 0.531888 -0.753906 17 8 0 2.375291 1.032074 0.333846 18 1 0 3.264653 0.784375 0.064006 19 8 0 -2.120214 -0.143233 -0.522573 20 8 0 -2.671891 -1.222533 -0.053533 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4474434 1.0756609 0.8418681 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 504.2591832637 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 = 504.2466224859 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.98D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r024.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865339866 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.72676425D+02 **** Warning!!: The largest beta MO coefficient is 0.73440043D+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= 6.08D+01 1.15D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.19D+00 4.31D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.37D-01 1.04D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.43D-03 1.01D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 8.71D-05 9.19D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 7.59D-07 8.68D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 8.03D-09 1.10D-05. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 9.02D-11 1.03D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.93D-13 8.05D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 1.07D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.44D-15 4.60D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.12D-15 3.48D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.60D-15 4.64D-09. 2 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-15 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 82.17 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 -- -19.36926 -19.31902 -19.31824 -19.31727 -10.35522 Alpha occ. eigenvalues -- -10.35146 -10.29491 -10.28566 -10.28197 -1.30472 Alpha occ. eigenvalues -- -1.24240 -1.02795 -0.98864 -0.88949 -0.85006 Alpha occ. eigenvalues -- -0.80125 -0.72366 -0.69050 -0.62718 -0.62043 Alpha occ. eigenvalues -- -0.59288 -0.59130 -0.57370 -0.55750 -0.53218 Alpha occ. eigenvalues -- -0.52030 -0.48872 -0.48264 -0.47978 -0.47737 Alpha occ. eigenvalues -- -0.44927 -0.44142 -0.43214 -0.39430 -0.36622 Alpha occ. eigenvalues -- -0.36270 -0.35736 Alpha virt. eigenvalues -- 0.02658 0.03463 0.03944 0.04128 0.05352 Alpha virt. eigenvalues -- 0.05606 0.05841 0.06133 0.06818 0.07876 Alpha virt. eigenvalues -- 0.08234 0.09377 0.10613 0.10995 0.11203 Alpha virt. eigenvalues -- 0.11425 0.11992 0.12467 0.12855 0.12880 Alpha virt. eigenvalues -- 0.13568 0.14025 0.14782 0.14969 0.15502 Alpha virt. eigenvalues -- 0.15718 0.15934 0.16195 0.16213 0.17800 Alpha virt. eigenvalues -- 0.18385 0.19076 0.19371 0.19733 0.20578 Alpha virt. eigenvalues -- 0.21057 0.21934 0.22504 0.22840 0.22912 Alpha virt. eigenvalues -- 0.23564 0.24258 0.24983 0.25216 0.25478 Alpha virt. eigenvalues -- 0.26004 0.26760 0.26925 0.27401 0.27900 Alpha virt. eigenvalues -- 0.28389 0.29274 0.29818 0.29903 0.30579 Alpha virt. eigenvalues -- 0.31093 0.31352 0.32106 0.32523 0.32828 Alpha virt. eigenvalues -- 0.33192 0.34208 0.34333 0.34738 0.36021 Alpha virt. eigenvalues -- 0.36404 0.36571 0.37266 0.37666 0.37957 Alpha virt. eigenvalues -- 0.38259 0.38761 0.39558 0.40073 0.40617 Alpha virt. eigenvalues -- 0.41064 0.41279 0.41828 0.41925 0.42372 Alpha virt. eigenvalues -- 0.42832 0.43186 0.44001 0.44550 0.44997 Alpha virt. eigenvalues -- 0.45537 0.45845 0.46833 0.47135 0.47280 Alpha virt. eigenvalues -- 0.47834 0.48233 0.49210 0.49365 0.50123 Alpha virt. eigenvalues -- 0.50758 0.51047 0.52122 0.52565 0.53063 Alpha virt. eigenvalues -- 0.53672 0.54231 0.54595 0.54798 0.55283 Alpha virt. eigenvalues -- 0.56291 0.56404 0.57050 0.57717 0.58700 Alpha virt. eigenvalues -- 0.58942 0.59409 0.60043 0.60585 0.61397 Alpha virt. eigenvalues -- 0.61918 0.62420 0.63828 0.63992 0.64975 Alpha virt. eigenvalues -- 0.65217 0.65770 0.67173 0.68039 0.69199 Alpha virt. eigenvalues -- 0.70490 0.71396 0.72680 0.73368 0.73755 Alpha virt. eigenvalues -- 0.74157 0.75918 0.76339 0.76578 0.77474 Alpha virt. eigenvalues -- 0.77653 0.78271 0.79076 0.79299 0.79661 Alpha virt. eigenvalues -- 0.80392 0.80990 0.81338 0.82151 0.83253 Alpha virt. eigenvalues -- 0.83779 0.84266 0.84876 0.85677 0.86116 Alpha virt. eigenvalues -- 0.86246 0.86879 0.87680 0.88302 0.88863 Alpha virt. eigenvalues -- 0.89552 0.90120 0.90615 0.90926 0.92202 Alpha virt. eigenvalues -- 0.92901 0.93725 0.94206 0.95039 0.95539 Alpha virt. eigenvalues -- 0.96572 0.96906 0.97640 0.97859 0.98320 Alpha virt. eigenvalues -- 0.98569 0.99652 0.99944 1.00515 1.01252 Alpha virt. eigenvalues -- 1.02368 1.02812 1.03297 1.03986 1.04248 Alpha virt. eigenvalues -- 1.04963 1.05356 1.06814 1.07629 1.08178 Alpha virt. eigenvalues -- 1.08723 1.10101 1.10460 1.10900 1.11113 Alpha virt. eigenvalues -- 1.12256 1.12715 1.13496 1.13667 1.14878 Alpha virt. eigenvalues -- 1.15681 1.15977 1.17368 1.17863 1.19185 Alpha virt. eigenvalues -- 1.19625 1.19843 1.20531 1.22107 1.22451 Alpha virt. eigenvalues -- 1.22908 1.23929 1.24244 1.25589 1.26193 Alpha virt. eigenvalues -- 1.27304 1.27403 1.28532 1.28899 1.30575 Alpha virt. eigenvalues -- 1.31094 1.31735 1.33450 1.33733 1.34144 Alpha virt. eigenvalues -- 1.34728 1.35334 1.36845 1.37736 1.38671 Alpha virt. eigenvalues -- 1.38948 1.40068 1.42027 1.42853 1.43904 Alpha virt. eigenvalues -- 1.44406 1.44797 1.45772 1.46193 1.46990 Alpha virt. eigenvalues -- 1.47693 1.48709 1.49601 1.50083 1.50834 Alpha virt. eigenvalues -- 1.51824 1.52467 1.53093 1.53900 1.54239 Alpha virt. eigenvalues -- 1.55131 1.55416 1.55804 1.57710 1.58287 Alpha virt. eigenvalues -- 1.59073 1.60464 1.60996 1.61689 1.61993 Alpha virt. eigenvalues -- 1.62885 1.63568 1.63889 1.64738 1.65626 Alpha virt. eigenvalues -- 1.66646 1.66888 1.68008 1.68383 1.69382 Alpha virt. eigenvalues -- 1.70216 1.70943 1.71234 1.72757 1.73673 Alpha virt. eigenvalues -- 1.74308 1.74587 1.74901 1.76866 1.77450 Alpha virt. eigenvalues -- 1.77946 1.79519 1.80273 1.81126 1.82039 Alpha virt. eigenvalues -- 1.83005 1.83958 1.84796 1.85988 1.86572 Alpha virt. eigenvalues -- 1.86895 1.87785 1.88428 1.89013 1.89550 Alpha virt. eigenvalues -- 1.91190 1.91393 1.92038 1.93650 1.94682 Alpha virt. eigenvalues -- 1.95118 1.96311 1.97703 1.99222 1.99750 Alpha virt. eigenvalues -- 2.00570 2.02519 2.03764 2.05154 2.06739 Alpha virt. eigenvalues -- 2.07202 2.07483 2.09297 2.10046 2.10241 Alpha virt. eigenvalues -- 2.10318 2.11777 2.13566 2.13774 2.15327 Alpha virt. eigenvalues -- 2.16494 2.16945 2.17067 2.18622 2.19715 Alpha virt. eigenvalues -- 2.19951 2.21858 2.22370 2.24877 2.25679 Alpha virt. eigenvalues -- 2.25818 2.26984 2.28123 2.29162 2.30122 Alpha virt. eigenvalues -- 2.31120 2.32326 2.33056 2.33482 2.36279 Alpha virt. eigenvalues -- 2.37886 2.38522 2.39255 2.41900 2.42233 Alpha virt. eigenvalues -- 2.44071 2.45946 2.47298 2.47564 2.47939 Alpha virt. eigenvalues -- 2.50051 2.51210 2.52719 2.55370 2.56552 Alpha virt. eigenvalues -- 2.58855 2.59472 2.60639 2.64506 2.64953 Alpha virt. eigenvalues -- 2.66523 2.68556 2.70446 2.70730 2.71571 Alpha virt. eigenvalues -- 2.75069 2.76967 2.78617 2.80015 2.81045 Alpha virt. eigenvalues -- 2.84464 2.85420 2.86570 2.87170 2.89609 Alpha virt. eigenvalues -- 2.91060 2.92530 2.96097 2.99378 3.00676 Alpha virt. eigenvalues -- 3.02218 3.03639 3.05573 3.06899 3.09414 Alpha virt. eigenvalues -- 3.12331 3.14183 3.17476 3.19107 3.20365 Alpha virt. eigenvalues -- 3.21929 3.23389 3.25280 3.26904 3.27980 Alpha virt. eigenvalues -- 3.29748 3.30929 3.31787 3.34879 3.36350 Alpha virt. eigenvalues -- 3.38200 3.40552 3.42147 3.43679 3.44580 Alpha virt. eigenvalues -- 3.44863 3.46155 3.46489 3.48262 3.49308 Alpha virt. eigenvalues -- 3.51446 3.51828 3.54320 3.54372 3.55624 Alpha virt. eigenvalues -- 3.55886 3.58727 3.60726 3.61744 3.62898 Alpha virt. eigenvalues -- 3.64353 3.64729 3.65960 3.67964 3.69033 Alpha virt. eigenvalues -- 3.69939 3.71954 3.72565 3.73391 3.73561 Alpha virt. eigenvalues -- 3.74883 3.76464 3.77943 3.79181 3.80672 Alpha virt. eigenvalues -- 3.81832 3.83564 3.83792 3.86979 3.87631 Alpha virt. eigenvalues -- 3.88371 3.91430 3.92242 3.93818 3.95621 Alpha virt. eigenvalues -- 3.97581 3.98238 3.99923 4.00243 4.01593 Alpha virt. eigenvalues -- 4.02472 4.03464 4.03817 4.05687 4.07791 Alpha virt. eigenvalues -- 4.08610 4.09620 4.10455 4.11977 4.12769 Alpha virt. eigenvalues -- 4.13992 4.14269 4.15513 4.16639 4.17409 Alpha virt. eigenvalues -- 4.21122 4.21612 4.25161 4.25892 4.27181 Alpha virt. eigenvalues -- 4.28761 4.29851 4.32057 4.35180 4.36636 Alpha virt. eigenvalues -- 4.38284 4.38592 4.40695 4.43189 4.44170 Alpha virt. eigenvalues -- 4.44939 4.45921 4.47557 4.49261 4.49640 Alpha virt. eigenvalues -- 4.51335 4.52335 4.53449 4.54045 4.57554 Alpha virt. eigenvalues -- 4.58215 4.59377 4.61769 4.62793 4.64623 Alpha virt. eigenvalues -- 4.65074 4.66051 4.68865 4.70800 4.72540 Alpha virt. eigenvalues -- 4.73165 4.74720 4.76037 4.77685 4.79698 Alpha virt. eigenvalues -- 4.81766 4.83910 4.86406 4.87713 4.88424 Alpha virt. eigenvalues -- 4.91207 4.94004 4.95750 4.97232 4.98406 Alpha virt. eigenvalues -- 5.00269 5.01124 5.02175 5.03744 5.05164 Alpha virt. eigenvalues -- 5.08220 5.09485 5.10241 5.11620 5.13255 Alpha virt. eigenvalues -- 5.14012 5.16867 5.17514 5.18258 5.20272 Alpha virt. eigenvalues -- 5.21915 5.22157 5.23993 5.25354 5.28084 Alpha virt. eigenvalues -- 5.29821 5.30659 5.33810 5.34466 5.37656 Alpha virt. eigenvalues -- 5.38428 5.41500 5.42388 5.45143 5.48309 Alpha virt. eigenvalues -- 5.51440 5.53255 5.55441 5.58084 5.59634 Alpha virt. eigenvalues -- 5.62903 5.65079 5.68597 5.70301 5.70503 Alpha virt. eigenvalues -- 5.79706 5.81844 5.83824 5.85194 5.89286 Alpha virt. eigenvalues -- 5.90620 5.91123 5.95269 5.97094 5.97641 Alpha virt. eigenvalues -- 5.99840 6.03233 6.05732 6.06874 6.13078 Alpha virt. eigenvalues -- 6.19921 6.20609 6.22612 6.27340 6.29674 Alpha virt. eigenvalues -- 6.30795 6.34830 6.35811 6.39732 6.44172 Alpha virt. eigenvalues -- 6.45679 6.48846 6.50208 6.53510 6.56630 Alpha virt. eigenvalues -- 6.56747 6.59364 6.61614 6.64292 6.66497 Alpha virt. eigenvalues -- 6.68114 6.70095 6.73560 6.75969 6.78377 Alpha virt. eigenvalues -- 6.79684 6.81212 6.81687 6.90731 6.91523 Alpha virt. eigenvalues -- 6.93044 6.96518 6.99419 7.00031 7.02763 Alpha virt. eigenvalues -- 7.03720 7.09952 7.10699 7.15479 7.19178 Alpha virt. eigenvalues -- 7.20165 7.25767 7.29784 7.30754 7.35266 Alpha virt. eigenvalues -- 7.38078 7.46637 7.50805 7.59545 7.74703 Alpha virt. eigenvalues -- 7.80684 7.84626 7.96913 8.21251 8.31129 Alpha virt. eigenvalues -- 8.36304 13.47368 15.14589 15.28970 15.69467 Alpha virt. eigenvalues -- 17.49684 17.68412 17.82792 18.44615 19.21316 Beta occ. eigenvalues -- -19.36027 -19.31824 -19.31727 -19.30232 -10.35557 Beta occ. eigenvalues -- -10.35147 -10.29466 -10.28566 -10.28197 -1.27619 Beta occ. eigenvalues -- -1.24239 -1.02764 -0.96357 -0.88241 -0.83973 Beta occ. eigenvalues -- -0.80039 -0.72163 -0.68604 -0.61837 -0.60798 Beta occ. eigenvalues -- -0.58486 -0.58382 -0.55971 -0.54485 -0.52542 Beta occ. eigenvalues -- -0.49840 -0.48620 -0.47958 -0.47703 -0.47005 Beta occ. eigenvalues -- -0.44743 -0.43522 -0.42361 -0.39395 -0.36001 Beta occ. eigenvalues -- -0.34504 Beta virt. eigenvalues -- -0.02986 0.02664 0.03520 0.03946 0.04163 Beta virt. eigenvalues -- 0.05397 0.05640 0.05865 0.06165 0.06826 Beta virt. eigenvalues -- 0.07913 0.08236 0.09390 0.10634 0.11107 Beta virt. eigenvalues -- 0.11237 0.11441 0.12069 0.12493 0.12914 Beta virt. eigenvalues -- 0.12952 0.13606 0.14128 0.14840 0.15013 Beta virt. eigenvalues -- 0.15590 0.15722 0.15958 0.16213 0.16433 Beta virt. eigenvalues -- 0.17838 0.18489 0.19112 0.19514 0.19822 Beta virt. eigenvalues -- 0.20711 0.21166 0.22037 0.22547 0.22857 Beta virt. eigenvalues -- 0.23262 0.23905 0.24416 0.25057 0.25252 Beta virt. eigenvalues -- 0.25553 0.26272 0.26851 0.27021 0.27593 Beta virt. eigenvalues -- 0.28295 0.28488 0.29389 0.29906 0.29945 Beta virt. eigenvalues -- 0.30628 0.31146 0.31421 0.32121 0.32546 Beta virt. eigenvalues -- 0.32911 0.33253 0.34253 0.34393 0.34785 Beta virt. eigenvalues -- 0.36092 0.36406 0.36595 0.37272 0.37691 Beta virt. eigenvalues -- 0.38010 0.38282 0.38768 0.39613 0.40083 Beta virt. eigenvalues -- 0.40675 0.41089 0.41319 0.41863 0.41977 Beta virt. eigenvalues -- 0.42381 0.42868 0.43227 0.44007 0.44559 Beta virt. eigenvalues -- 0.45076 0.45572 0.45857 0.46884 0.47153 Beta virt. eigenvalues -- 0.47282 0.47908 0.48256 0.49250 0.49412 Beta virt. eigenvalues -- 0.50201 0.50785 0.51061 0.52158 0.52645 Beta virt. eigenvalues -- 0.53096 0.53705 0.54255 0.54614 0.54829 Beta virt. eigenvalues -- 0.55331 0.56321 0.56442 0.57088 0.57748 Beta virt. eigenvalues -- 0.58778 0.58957 0.59404 0.60075 0.60631 Beta virt. eigenvalues -- 0.61514 0.61946 0.62435 0.63844 0.64119 Beta virt. eigenvalues -- 0.65011 0.65253 0.65818 0.67232 0.68064 Beta virt. eigenvalues -- 0.69230 0.70614 0.71422 0.72864 0.73554 Beta virt. eigenvalues -- 0.73817 0.74400 0.76008 0.76412 0.76659 Beta virt. eigenvalues -- 0.77584 0.77699 0.78320 0.79180 0.79380 Beta virt. eigenvalues -- 0.79679 0.80580 0.81020 0.81363 0.82171 Beta virt. eigenvalues -- 0.83418 0.83972 0.84334 0.84954 0.85793 Beta virt. eigenvalues -- 0.86234 0.86306 0.86927 0.87786 0.88357 Beta virt. eigenvalues -- 0.88929 0.89652 0.90180 0.90689 0.90956 Beta virt. eigenvalues -- 0.92258 0.92986 0.93779 0.94278 0.95060 Beta virt. eigenvalues -- 0.95645 0.96653 0.97040 0.97686 0.97902 Beta virt. eigenvalues -- 0.98386 0.98594 0.99734 0.99987 1.00561 Beta virt. eigenvalues -- 1.01359 1.02447 1.02982 1.03360 1.04052 Beta virt. eigenvalues -- 1.04314 1.05092 1.05405 1.06870 1.07717 Beta virt. eigenvalues -- 1.08216 1.08826 1.10141 1.10498 1.10919 Beta virt. eigenvalues -- 1.11157 1.12277 1.12747 1.13573 1.13809 Beta virt. eigenvalues -- 1.14976 1.15725 1.15995 1.17382 1.17883 Beta virt. eigenvalues -- 1.19293 1.19684 1.20034 1.20545 1.22178 Beta virt. eigenvalues -- 1.22551 1.23078 1.23964 1.24272 1.25639 Beta virt. eigenvalues -- 1.26251 1.27329 1.27421 1.28553 1.28912 Beta virt. eigenvalues -- 1.30707 1.31121 1.31753 1.33495 1.33754 Beta virt. eigenvalues -- 1.34197 1.34779 1.35396 1.36901 1.37781 Beta virt. eigenvalues -- 1.38705 1.39084 1.40129 1.42116 1.43010 Beta virt. eigenvalues -- 1.43930 1.44510 1.44988 1.45942 1.46201 Beta virt. eigenvalues -- 1.47078 1.47764 1.48815 1.49755 1.50186 Beta virt. eigenvalues -- 1.50954 1.51866 1.52542 1.53197 1.53953 Beta virt. eigenvalues -- 1.54304 1.55200 1.55475 1.55895 1.57773 Beta virt. eigenvalues -- 1.58317 1.59124 1.60491 1.61069 1.61752 Beta virt. eigenvalues -- 1.62094 1.62916 1.63654 1.63940 1.64792 Beta virt. eigenvalues -- 1.65725 1.66699 1.66983 1.68067 1.68451 Beta virt. eigenvalues -- 1.69429 1.70262 1.71019 1.71365 1.72797 Beta virt. eigenvalues -- 1.73720 1.74336 1.74678 1.75032 1.76948 Beta virt. eigenvalues -- 1.77515 1.78032 1.79554 1.80354 1.81234 Beta virt. eigenvalues -- 1.82103 1.83041 1.84039 1.84861 1.86043 Beta virt. eigenvalues -- 1.86619 1.86984 1.87947 1.88487 1.89106 Beta virt. eigenvalues -- 1.89592 1.91295 1.91530 1.92139 1.93731 Beta virt. eigenvalues -- 1.94797 1.95174 1.96483 1.97762 1.99484 Beta virt. eigenvalues -- 1.99955 2.00950 2.02597 2.03859 2.05482 Beta virt. eigenvalues -- 2.06892 2.07603 2.07739 2.09367 2.10173 Beta virt. eigenvalues -- 2.10425 2.11041 2.11994 2.13824 2.14265 Beta virt. eigenvalues -- 2.15953 2.16572 2.17118 2.17545 2.18976 Beta virt. eigenvalues -- 2.19995 2.20188 2.22212 2.22617 2.25259 Beta virt. eigenvalues -- 2.25915 2.26385 2.27555 2.28327 2.29402 Beta virt. eigenvalues -- 2.30291 2.31203 2.32458 2.33244 2.33836 Beta virt. eigenvalues -- 2.36950 2.38137 2.38793 2.39368 2.42161 Beta virt. eigenvalues -- 2.42433 2.44319 2.46148 2.47459 2.47932 Beta virt. eigenvalues -- 2.48210 2.50346 2.51409 2.53029 2.55666 Beta virt. eigenvalues -- 2.56728 2.59037 2.59718 2.60940 2.64659 Beta virt. eigenvalues -- 2.65230 2.66791 2.68757 2.70800 2.71056 Beta virt. eigenvalues -- 2.71764 2.75202 2.77334 2.78833 2.80224 Beta virt. eigenvalues -- 2.81200 2.84598 2.85635 2.86768 2.87567 Beta virt. eigenvalues -- 2.89763 2.91305 2.92751 2.96376 2.99572 Beta virt. eigenvalues -- 3.00849 3.02367 3.03907 3.05807 3.07332 Beta virt. eigenvalues -- 3.09559 3.12591 3.14260 3.17499 3.19305 Beta virt. eigenvalues -- 3.20404 3.21963 3.23493 3.25834 3.27148 Beta virt. eigenvalues -- 3.28240 3.30201 3.31122 3.32215 3.35138 Beta virt. eigenvalues -- 3.36486 3.38613 3.40632 3.42479 3.43771 Beta virt. eigenvalues -- 3.44682 3.44895 3.46166 3.46519 3.48302 Beta virt. eigenvalues -- 3.49480 3.51506 3.51938 3.54358 3.54425 Beta virt. eigenvalues -- 3.55673 3.55965 3.58754 3.60782 3.61797 Beta virt. eigenvalues -- 3.62963 3.64477 3.64788 3.66021 3.68084 Beta virt. eigenvalues -- 3.69072 3.69975 3.71974 3.72630 3.73453 Beta virt. eigenvalues -- 3.73628 3.74946 3.76546 3.77965 3.79211 Beta virt. eigenvalues -- 3.80709 3.81870 3.83613 3.83850 3.87045 Beta virt. eigenvalues -- 3.87717 3.88481 3.91507 3.92335 3.93858 Beta virt. eigenvalues -- 3.95676 3.97676 3.98297 4.00002 4.00297 Beta virt. eigenvalues -- 4.01694 4.02552 4.03605 4.03908 4.05762 Beta virt. eigenvalues -- 4.07942 4.08677 4.09681 4.10489 4.12010 Beta virt. eigenvalues -- 4.12834 4.14058 4.14432 4.15645 4.16718 Beta virt. eigenvalues -- 4.17516 4.21251 4.21829 4.25251 4.26040 Beta virt. eigenvalues -- 4.27354 4.28854 4.29918 4.32366 4.35298 Beta virt. eigenvalues -- 4.36814 4.38363 4.39139 4.41012 4.43600 Beta virt. eigenvalues -- 4.44256 4.45202 4.45965 4.47798 4.49649 Beta virt. eigenvalues -- 4.50206 4.51623 4.52364 4.53501 4.54722 Beta virt. eigenvalues -- 4.57568 4.58594 4.59571 4.61949 4.63057 Beta virt. eigenvalues -- 4.64677 4.65467 4.66475 4.69097 4.70958 Beta virt. eigenvalues -- 4.72953 4.73398 4.74949 4.76119 4.78139 Beta virt. eigenvalues -- 4.79747 4.81959 4.84447 4.87033 4.87874 Beta virt. eigenvalues -- 4.88534 4.91330 4.94151 4.95857 4.97359 Beta virt. eigenvalues -- 4.98499 5.00343 5.01206 5.02269 5.03841 Beta virt. eigenvalues -- 5.05265 5.08389 5.09579 5.10299 5.11770 Beta virt. eigenvalues -- 5.13316 5.14041 5.16898 5.17574 5.18308 Beta virt. eigenvalues -- 5.20299 5.21995 5.22178 5.24042 5.25399 Beta virt. eigenvalues -- 5.28184 5.29876 5.30694 5.33831 5.34510 Beta virt. eigenvalues -- 5.37713 5.38502 5.41550 5.42438 5.45188 Beta virt. eigenvalues -- 5.48376 5.51476 5.53275 5.55467 5.58134 Beta virt. eigenvalues -- 5.59689 5.62939 5.65340 5.68623 5.70352 Beta virt. eigenvalues -- 5.70708 5.80020 5.82036 5.83991 5.85748 Beta virt. eigenvalues -- 5.89669 5.90825 5.91388 5.95291 5.97596 Beta virt. eigenvalues -- 5.98598 6.00544 6.04036 6.05861 6.07771 Beta virt. eigenvalues -- 6.13184 6.20127 6.21923 6.25191 6.29845 Beta virt. eigenvalues -- 6.31085 6.33057 6.35294 6.36416 6.39992 Beta virt. eigenvalues -- 6.44354 6.45949 6.50286 6.51486 6.54977 Beta virt. eigenvalues -- 6.56690 6.57696 6.59564 6.62335 6.65696 Beta virt. eigenvalues -- 6.68151 6.68496 6.71531 6.74586 6.76496 Beta virt. eigenvalues -- 6.79729 6.81398 6.84067 6.85876 6.91121 Beta virt. eigenvalues -- 6.92613 6.93194 6.99181 7.00103 7.01703 Beta virt. eigenvalues -- 7.03184 7.05501 7.10017 7.10833 7.16328 Beta virt. eigenvalues -- 7.20939 7.23063 7.26776 7.30797 7.32632 Beta virt. eigenvalues -- 7.35401 7.39525 7.49269 7.51256 7.59566 Beta virt. eigenvalues -- 7.74708 7.81625 7.84709 7.98186 8.21270 Beta virt. eigenvalues -- 8.32056 8.36388 13.50189 15.15474 15.29504 Beta virt. eigenvalues -- 15.69473 17.49678 17.68408 17.82805 18.44613 Beta virt. eigenvalues -- 19.21334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.380526 0.468482 -0.008370 0.003145 -0.017903 -0.010727 2 C 0.468482 6.503847 0.372065 0.459437 -0.327093 -0.224785 3 H -0.008370 0.372065 0.405165 -0.018808 -0.021862 0.007173 4 H 0.003145 0.459437 -0.018808 0.385806 -0.049919 -0.045767 5 C -0.017903 -0.327093 -0.021862 -0.049919 5.844866 0.230794 6 H -0.010727 -0.224785 0.007173 -0.045767 0.230794 0.687324 7 C -0.008421 0.109299 -0.023174 0.011513 -0.179053 -0.085672 8 H 0.003391 -0.021616 -0.007820 -0.006308 -0.039078 0.021545 9 H -0.019684 -0.025904 -0.012592 0.010418 -0.075280 -0.022634 10 C 0.005403 -0.070683 -0.002568 -0.008705 0.163359 0.030824 11 H -0.000301 -0.001285 0.000648 -0.000172 0.040065 0.009222 12 C -0.001075 0.000723 0.001514 0.000824 -0.029308 -0.005351 13 H -0.000051 0.001582 0.000223 0.000048 0.008381 0.006812 14 H -0.000313 0.001596 0.000236 0.000255 0.000672 -0.000802 15 H 0.000240 0.001226 -0.000035 0.000034 -0.008519 -0.003642 16 O -0.003860 0.062329 -0.002085 0.006266 -0.261811 -0.006312 17 O -0.004824 -0.019742 0.018622 0.000567 -0.108607 -0.000840 18 H -0.000360 -0.010676 0.010145 -0.004952 0.014483 0.008055 19 O 0.001007 0.015085 0.000751 0.001000 0.004743 -0.020088 20 O 0.001224 0.000380 0.000425 -0.000319 0.000185 0.004068 7 8 9 10 11 12 1 H -0.008421 0.003391 -0.019684 0.005403 -0.000301 -0.001075 2 C 0.109299 -0.021616 -0.025904 -0.070683 -0.001285 0.000723 3 H -0.023174 -0.007820 -0.012592 -0.002568 0.000648 0.001514 4 H 0.011513 -0.006308 0.010418 -0.008705 -0.000172 0.000824 5 C -0.179053 -0.039078 -0.075280 0.163359 0.040065 -0.029308 6 H -0.085672 0.021545 -0.022634 0.030824 0.009222 -0.005351 7 C 6.093418 0.348389 0.319145 -0.142497 -0.108437 0.040675 8 H 0.348389 0.672550 -0.209681 -0.031605 -0.036384 -0.007936 9 H 0.319145 -0.209681 0.908389 -0.131493 -0.047175 0.046674 10 C -0.142497 -0.031605 -0.131493 5.854701 0.431126 -0.242532 11 H -0.108437 -0.036384 -0.047175 0.431126 0.634604 -0.155843 12 C 0.040675 -0.007936 0.046674 -0.242532 -0.155843 6.113006 13 H -0.055112 0.005831 0.002401 0.015867 -0.008178 0.333784 14 H 0.017216 -0.013994 0.005596 -0.009330 0.002599 0.370176 15 H 0.006397 0.006665 0.000941 -0.089072 -0.036771 0.502984 16 O 0.065869 0.005426 -0.010599 -0.003323 0.000122 -0.007975 17 O -0.015487 -0.061338 0.037053 0.004269 -0.003447 0.015705 18 H 0.013381 0.006158 -0.001516 -0.000207 -0.000202 -0.002911 19 O 0.030991 0.009084 -0.021833 -0.035275 -0.135037 0.064902 20 O -0.012161 0.017520 -0.045571 -0.034868 0.027193 -0.008442 13 14 15 16 17 18 1 H -0.000051 -0.000313 0.000240 -0.003860 -0.004824 -0.000360 2 C 0.001582 0.001596 0.001226 0.062329 -0.019742 -0.010676 3 H 0.000223 0.000236 -0.000035 -0.002085 0.018622 0.010145 4 H 0.000048 0.000255 0.000034 0.006266 0.000567 -0.004952 5 C 0.008381 0.000672 -0.008519 -0.261811 -0.108607 0.014483 6 H 0.006812 -0.000802 -0.003642 -0.006312 -0.000840 0.008055 7 C -0.055112 0.017216 0.006397 0.065869 -0.015487 0.013381 8 H 0.005831 -0.013994 0.006665 0.005426 -0.061338 0.006158 9 H 0.002401 0.005596 0.000941 -0.010599 0.037053 -0.001516 10 C 0.015867 -0.009330 -0.089072 -0.003323 0.004269 -0.000207 11 H -0.008178 0.002599 -0.036771 0.000122 -0.003447 -0.000202 12 C 0.333784 0.370176 0.502984 -0.007975 0.015705 -0.002911 13 H 0.395986 -0.002525 -0.014961 -0.002769 0.000148 -0.000628 14 H -0.002525 0.345457 -0.013163 -0.004563 0.001844 0.000606 15 H -0.014961 -0.013163 0.460791 -0.001313 0.003446 -0.000271 16 O -0.002769 -0.004563 -0.001313 8.827186 -0.157354 0.007299 17 O 0.000148 0.001844 0.003446 -0.157354 8.439001 0.145802 18 H -0.000628 0.000606 -0.000271 0.007299 0.145802 0.684548 19 O 0.021446 -0.005569 0.027110 -0.002029 -0.000529 0.000000 20 O -0.002925 0.000497 -0.004875 -0.001462 -0.000021 0.000022 19 20 1 H 0.001007 0.001224 2 C 0.015085 0.000380 3 H 0.000751 0.000425 4 H 0.001000 -0.000319 5 C 0.004743 0.000185 6 H -0.020088 0.004068 7 C 0.030991 -0.012161 8 H 0.009084 0.017520 9 H -0.021833 -0.045571 10 C -0.035275 -0.034868 11 H -0.135037 0.027193 12 C 0.064902 -0.008442 13 H 0.021446 -0.002925 14 H -0.005569 0.000497 15 H 0.027110 -0.004875 16 O -0.002029 -0.001462 17 O -0.000529 -0.000021 18 H 0.000000 0.000022 19 O 8.587207 -0.306741 20 O -0.306741 8.765303 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000550 -0.000279 -0.000606 0.000984 -0.000450 -0.000454 2 C -0.000279 0.004217 0.000994 -0.001777 -0.003112 0.001876 3 H -0.000606 0.000994 0.001120 -0.000730 -0.001556 0.000437 4 H 0.000984 -0.001777 -0.000730 -0.000121 0.002599 -0.000030 5 C -0.000450 -0.003112 -0.001556 0.002599 0.008797 -0.006071 6 H -0.000454 0.001876 0.000437 -0.000030 -0.006071 0.001956 7 C 0.000437 -0.002581 0.000358 -0.001271 0.003223 0.001727 8 H -0.001098 0.003999 0.001001 -0.000538 -0.018257 0.004713 9 H 0.001388 -0.003568 -0.000607 0.000108 0.011857 -0.002127 10 C -0.000673 0.001420 0.000192 0.000701 -0.001411 -0.000931 11 H -0.000124 0.000134 0.000037 0.000055 0.001717 -0.000557 12 C 0.000230 -0.000688 -0.000155 -0.000014 0.000003 -0.000174 13 H -0.000029 -0.000036 0.000017 -0.000056 -0.000210 0.000350 14 H -0.000018 -0.000538 -0.000022 -0.000035 0.001842 -0.000376 15 H 0.000054 0.000254 -0.000007 0.000017 -0.000547 0.000227 16 O 0.000027 -0.000068 0.000092 0.000177 0.001320 -0.000890 17 O 0.000019 -0.000196 -0.000073 0.000091 0.000502 -0.000160 18 H 0.000014 -0.000351 -0.000099 0.000055 0.000285 -0.000127 19 O 0.000272 0.000040 -0.000185 0.000105 0.007219 -0.003479 20 O -0.000088 -0.000365 0.000024 -0.000157 -0.004220 0.001902 7 8 9 10 11 12 1 H 0.000437 -0.001098 0.001388 -0.000673 -0.000124 0.000230 2 C -0.002581 0.003999 -0.003568 0.001420 0.000134 -0.000688 3 H 0.000358 0.001001 -0.000607 0.000192 0.000037 -0.000155 4 H -0.001271 -0.000538 0.000108 0.000701 0.000055 -0.000014 5 C 0.003223 -0.018257 0.011857 -0.001411 0.001717 0.000003 6 H 0.001727 0.004713 -0.002127 -0.000931 -0.000557 -0.000174 7 C 0.024854 -0.014279 -0.005450 0.011387 -0.008336 0.007684 8 H -0.014279 0.078518 -0.026053 -0.015192 -0.010747 0.000747 9 H -0.005450 -0.026053 0.004475 0.009584 0.004882 -0.001861 10 C 0.011387 -0.015192 0.009584 -0.008169 0.013480 -0.011247 11 H -0.008336 -0.010747 0.004882 0.013480 0.026139 -0.007934 12 C 0.007684 0.000747 -0.001861 -0.011247 -0.007934 0.008187 13 H 0.000833 -0.000709 -0.000229 0.003918 0.001191 -0.002589 14 H -0.003478 -0.005194 0.000865 0.008490 0.002353 -0.004576 15 H 0.002099 0.003405 -0.000900 -0.019102 -0.005452 0.009727 16 O -0.000077 -0.001499 0.000410 -0.000419 0.000175 -0.000044 17 O 0.000302 -0.000107 -0.000054 -0.000701 -0.000035 0.000173 18 H 0.000227 -0.000684 0.000138 0.000071 -0.000003 0.000052 19 O 0.000448 -0.006296 0.004937 -0.016595 -0.016924 0.010511 20 O 0.000982 0.004354 -0.002266 0.009494 0.004048 -0.004621 13 14 15 16 17 18 1 H -0.000029 -0.000018 0.000054 0.000027 0.000019 0.000014 2 C -0.000036 -0.000538 0.000254 -0.000068 -0.000196 -0.000351 3 H 0.000017 -0.000022 -0.000007 0.000092 -0.000073 -0.000099 4 H -0.000056 -0.000035 0.000017 0.000177 0.000091 0.000055 5 C -0.000210 0.001842 -0.000547 0.001320 0.000502 0.000285 6 H 0.000350 -0.000376 0.000227 -0.000890 -0.000160 -0.000127 7 C 0.000833 -0.003478 0.002099 -0.000077 0.000302 0.000227 8 H -0.000709 -0.005194 0.003405 -0.001499 -0.000107 -0.000684 9 H -0.000229 0.000865 -0.000900 0.000410 -0.000054 0.000138 10 C 0.003918 0.008490 -0.019102 -0.000419 -0.000701 0.000071 11 H 0.001191 0.002353 -0.005452 0.000175 -0.000035 -0.000003 12 C -0.002589 -0.004576 0.009727 -0.000044 0.000173 0.000052 13 H -0.002215 0.002878 -0.002809 0.000274 -0.000055 -0.000027 14 H 0.002878 0.003082 -0.005861 0.000333 0.000072 0.000098 15 H -0.002809 -0.005861 0.014028 -0.000354 0.000066 -0.000005 16 O 0.000274 0.000333 -0.000354 0.000503 -0.000038 0.000062 17 O -0.000055 0.000072 0.000066 -0.000038 -0.000044 0.000176 18 H -0.000027 0.000098 -0.000005 0.000062 0.000176 0.000089 19 O -0.002169 -0.000561 0.008334 0.000837 0.000146 0.000048 20 O 0.000039 0.000116 -0.000890 -0.000358 -0.000024 -0.000016 19 20 1 H 0.000272 -0.000088 2 C 0.000040 -0.000365 3 H -0.000185 0.000024 4 H 0.000105 -0.000157 5 C 0.007219 -0.004220 6 H -0.003479 0.001902 7 C 0.000448 0.000982 8 H -0.006296 0.004354 9 H 0.004937 -0.002266 10 C -0.016595 0.009494 11 H -0.016924 0.004048 12 C 0.010511 -0.004621 13 H -0.002169 0.000039 14 H -0.000561 0.000116 15 H 0.008334 -0.000890 16 O 0.000837 -0.000358 17 O 0.000146 -0.000024 18 H 0.000048 -0.000016 19 O 0.473963 -0.171111 20 O -0.171111 0.869178 Mulliken charges and spin densities: 1 2 1 H 0.212471 0.000156 2 C -1.294268 -0.000624 3 H 0.280348 0.000233 4 H 0.255636 0.000163 5 C 0.810887 0.003532 6 H 0.420801 -0.002186 7 C -0.426278 0.019091 8 H 0.339200 -0.003916 9 H 0.293347 -0.004471 10 C 0.296606 -0.015702 11 H 0.387650 0.004101 12 C -1.029593 0.003413 13 H 0.294640 -0.001633 14 H 0.303508 -0.000530 15 H 0.162787 0.002284 16 O -0.509040 0.000462 17 O -0.294268 0.000060 18 H 0.131224 0.000005 19 O -0.236225 0.289542 20 O -0.399432 0.706022 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.545813 -0.000072 5 C 1.231688 0.001345 7 C 0.206269 0.010704 10 C 0.684256 -0.011602 12 C -0.268658 0.003534 16 O -0.509040 0.000462 17 O -0.163043 0.000064 19 O -0.236225 0.289542 20 O -0.399432 0.706022 APT charges: 1 1 H 0.010862 2 C -0.017128 3 H 0.003284 4 H -0.013708 5 C 0.446064 6 H -0.013169 7 C -0.050850 8 H 0.021267 9 H 0.006148 10 C 0.451965 11 H -0.049272 12 C -0.012442 13 H 0.032259 14 H 0.019018 15 H -0.004538 16 O -0.331771 17 O -0.304486 18 H 0.249383 19 O -0.322073 20 O -0.120813 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.016690 5 C 0.432895 7 C -0.023435 10 C 0.402693 12 C 0.034297 16 O -0.331771 17 O -0.055103 19 O -0.322073 20 O -0.120813 Electronic spatial extent (au): = 1396.2051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6339 Y= 0.1915 Z= 1.1246 Tot= 2.8704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5200 YY= -55.1582 ZZ= -54.8831 XY= -6.4988 XZ= -1.9021 YZ= 0.7498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3338 YY= -0.3045 ZZ= -0.0293 XY= -6.4988 XZ= -1.9021 YZ= 0.7498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 50.9045 YYY= 0.8274 ZZZ= -2.1180 XYY= -0.0709 XXY= 14.1733 XXZ= 3.5174 XZZ= -1.4888 YZZ= 0.0747 YYZ= -1.0971 XYZ= 0.6009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -936.0302 YYYY= -522.6541 ZZZZ= -159.5923 XXXY= 9.9436 XXXZ= -11.7565 YYYX= 13.1153 YYYZ= -0.0664 ZZZX= 2.6257 ZZZY= 3.6014 XXYY= -272.7055 XXZZ= -204.2839 YYZZ= -114.4087 XXYZ= 0.1807 YYXZ= -1.6076 ZZXY= 4.9144 N-N= 5.042466224859D+02 E-N=-2.175593583592D+03 KE= 4.950207885609D+02 Exact polarizability: 89.503 4.005 86.682 1.162 0.141 70.313 Approx polarizability: 87.554 7.719 89.638 2.570 0.257 84.015 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00127 -0.00045 -0.00042 2 C(13) 0.00005 0.05090 0.01816 0.01698 3 H(1) 0.00007 0.31813 0.11352 0.10612 4 H(1) 0.00006 0.27482 0.09806 0.09167 5 C(13) -0.00020 -0.22160 -0.07907 -0.07392 6 H(1) -0.00001 -0.03870 -0.01381 -0.01291 7 C(13) 0.00461 5.17921 1.84807 1.72760 8 H(1) -0.00036 -1.59997 -0.57091 -0.53369 9 H(1) -0.00024 -1.05157 -0.37523 -0.35077 10 C(13) -0.01003 -11.27184 -4.02207 -3.75988 11 H(1) 0.00334 14.95167 5.33513 4.98734 12 C(13) -0.00013 -0.14574 -0.05200 -0.04861 13 H(1) -0.00016 -0.70419 -0.25127 -0.23489 14 H(1) -0.00037 -1.65449 -0.59036 -0.55188 15 H(1) -0.00007 -0.30075 -0.10731 -0.10032 16 O(17) 0.00011 -0.06909 -0.02465 -0.02305 17 O(17) -0.00010 0.06061 0.02163 0.02022 18 H(1) 0.00000 -0.01557 -0.00556 -0.00519 19 O(17) 0.04068 -24.66280 -8.80030 -8.22663 20 O(17) 0.03990 -24.18789 -8.63084 -8.06821 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002835 -0.000796 -0.002038 2 Atom 0.002998 -0.001305 -0.001694 3 Atom 0.002073 -0.001089 -0.000984 4 Atom 0.001947 -0.000903 -0.001043 5 Atom 0.007217 -0.003606 -0.003611 6 Atom 0.009220 -0.005149 -0.004071 7 Atom 0.007772 0.000253 -0.008025 8 Atom 0.002142 -0.002007 -0.000135 9 Atom 0.007443 -0.006575 -0.000868 10 Atom 0.000248 0.001761 -0.002009 11 Atom -0.008415 0.001839 0.006576 12 Atom -0.000360 0.005379 -0.005019 13 Atom 0.000094 0.003738 -0.003833 14 Atom -0.000384 0.002377 -0.001993 15 Atom -0.004116 0.008534 -0.004418 16 Atom 0.003016 -0.001473 -0.001544 17 Atom 0.001685 -0.000467 -0.001219 18 Atom 0.001260 -0.000549 -0.000711 19 Atom 0.732749 -0.119124 -0.613625 20 Atom 1.355929 -0.220266 -1.135663 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002294 0.000419 -0.000213 2 Atom -0.001137 0.000228 0.000106 3 Atom -0.000543 0.000803 -0.000142 4 Atom -0.000667 -0.000389 0.000067 5 Atom 0.000350 0.000294 0.000039 6 Atom -0.001356 -0.005097 0.000226 7 Atom -0.010731 0.014878 -0.007872 8 Atom 0.001989 0.004629 0.001694 9 Atom -0.000372 0.010726 -0.002124 10 Atom 0.010251 0.010635 0.006398 11 Atom 0.005436 0.006119 0.012155 12 Atom 0.007092 -0.000100 0.000997 13 Atom 0.005741 -0.001643 -0.002122 14 Atom 0.003060 0.000808 0.001456 15 Atom 0.001889 0.000087 0.000604 16 Atom 0.001906 -0.000946 -0.000509 17 Atom 0.001090 0.000277 -0.000030 18 Atom 0.000547 0.000103 0.000019 19 Atom -1.049839 -0.536373 0.415979 20 Atom -1.930641 -0.984330 0.676641 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0021 -1.107 -0.395 -0.369 -0.0456 0.0841 0.9954 1 H(1) Bbb -0.0019 -1.017 -0.363 -0.339 0.4389 0.8968 -0.0557 Bcc 0.0040 2.124 0.758 0.709 0.8974 -0.4343 0.0778 Baa -0.0018 -0.243 -0.087 -0.081 -0.1688 -0.5498 0.8181 2 C(13) Bbb -0.0015 -0.198 -0.071 -0.066 0.1741 0.8003 0.5737 Bcc 0.0033 0.441 0.157 0.147 0.9701 -0.2393 0.0394 Baa -0.0012 -0.634 -0.226 -0.212 -0.0699 0.6713 0.7379 3 H(1) Bbb -0.0012 -0.626 -0.223 -0.209 0.2774 0.7236 -0.6321 Bcc 0.0024 1.260 0.450 0.420 0.9582 -0.1605 0.2368 Baa -0.0011 -0.587 -0.209 -0.196 0.1909 0.3333 0.9233 4 H(1) Bbb -0.0010 -0.557 -0.199 -0.186 0.1573 0.9180 -0.3640 Bcc 0.0021 1.144 0.408 0.382 0.9689 -0.2147 -0.1229 Baa -0.0036 -0.489 -0.175 -0.163 0.0030 -0.6954 0.7187 5 C(13) Bbb -0.0036 -0.482 -0.172 -0.161 -0.0421 0.7179 0.6948 Bcc 0.0072 0.971 0.346 0.324 0.9991 0.0324 0.0272 Baa -0.0059 -3.137 -1.120 -1.047 0.3282 0.3360 0.8828 6 H(1) Bbb -0.0052 -2.766 -0.987 -0.922 -0.0336 0.9382 -0.3445 Bcc 0.0111 5.903 2.106 1.969 0.9440 -0.0834 -0.3192 Baa -0.0171 -2.294 -0.818 -0.765 -0.4789 0.0995 0.8722 7 C(13) Bbb -0.0070 -0.940 -0.335 -0.313 0.4702 0.8681 0.1591 Bcc 0.0241 3.233 1.154 1.079 0.7413 -0.4864 0.4625 Baa -0.0038 -2.014 -0.718 -0.672 -0.5920 -0.1000 0.7997 8 H(1) Bbb -0.0028 -1.489 -0.531 -0.497 -0.2922 0.9514 -0.0974 Bcc 0.0066 3.503 1.250 1.168 0.7510 0.2914 0.5925 Baa -0.0092 -4.892 -1.745 -1.632 -0.4533 0.5251 0.7203 9 H(1) Bbb -0.0057 -3.057 -1.091 -1.020 0.3487 0.8481 -0.3989 Bcc 0.0149 7.948 2.836 2.651 0.8203 -0.0703 0.5676 Baa -0.0122 -1.632 -0.582 -0.544 0.7447 -0.2672 -0.6116 10 C(13) Bbb -0.0062 -0.837 -0.299 -0.279 -0.2209 0.7660 -0.6037 Bcc 0.0184 2.469 0.881 0.824 0.6298 0.5846 0.5114 Baa -0.0109 -5.807 -2.072 -1.937 0.9529 -0.2630 -0.1508 11 H(1) Bbb -0.0081 -4.345 -1.551 -1.449 0.1017 0.7459 -0.6582 Bcc 0.0190 10.153 3.623 3.387 0.2856 0.6119 0.7376 Baa -0.0057 -0.770 -0.275 -0.257 0.5865 -0.4353 0.6830 12 C(13) Bbb -0.0045 -0.598 -0.213 -0.200 -0.5885 0.3504 0.7287 Bcc 0.0102 1.369 0.488 0.457 0.5565 0.8293 0.0507 Baa -0.0044 -2.364 -0.844 -0.789 0.2952 0.0405 0.9546 13 H(1) Bbb -0.0041 -2.183 -0.779 -0.728 0.7607 -0.6145 -0.2092 Bcc 0.0085 4.547 1.622 1.517 0.5781 0.7879 -0.2122 Baa -0.0025 -1.329 -0.474 -0.443 0.4359 -0.4982 0.7495 14 H(1) Bbb -0.0023 -1.212 -0.432 -0.404 0.7319 -0.2884 -0.6174 Bcc 0.0048 2.541 0.907 0.848 0.5237 0.8177 0.2389 Baa -0.0044 -2.372 -0.847 -0.791 0.0241 -0.0500 0.9985 15 H(1) Bbb -0.0044 -2.343 -0.836 -0.782 0.9892 -0.1431 -0.0311 Bcc 0.0088 4.716 1.683 1.573 0.1444 0.9884 0.0460 Baa -0.0022 0.161 0.057 0.054 -0.2786 0.9132 0.2975 16 O(17) Bbb -0.0017 0.123 0.044 0.041 0.2764 -0.2204 0.9354 Bcc 0.0039 -0.284 -0.101 -0.095 0.9198 0.3429 -0.1910 Baa -0.0013 0.093 0.033 0.031 -0.1950 0.2938 0.9358 17 O(17) Bbb -0.0009 0.063 0.023 0.021 -0.3359 0.8764 -0.3451 Bcc 0.0022 -0.156 -0.056 -0.052 0.9215 0.3817 0.0722 Baa -0.0007 -0.384 -0.137 -0.128 -0.1569 0.3984 0.9037 18 H(1) Bbb -0.0007 -0.372 -0.133 -0.124 -0.2229 0.8771 -0.4254 Bcc 0.0014 0.756 0.270 0.252 0.9621 0.2682 0.0488 Baa -0.8653 62.612 22.342 20.885 0.2592 0.7222 -0.6412 19 O(17) Bbb -0.7778 56.281 20.082 18.773 0.5535 0.4330 0.7114 Bcc 1.6431 -118.893 -42.424 -39.658 0.7914 -0.5394 -0.2875 Baa -1.5211 110.069 39.275 36.715 0.4681 0.8390 -0.2775 20 O(17) Bbb -1.4771 106.881 38.138 35.652 0.3818 0.0913 0.9197 Bcc 2.9982 -216.950 -77.413 -72.367 0.7970 -0.5364 -0.2776 --------------------------------------------------------------------------------- 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 --- -2.2488 -0.0005 0.0007 0.0011 3.7701 11.2142 Low frequencies --- 29.9174 64.3317 110.4987 Diagonal vibrational polarizability: 35.2211465 40.4135370 81.6307898 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 -- 29.9056 64.3271 110.4979 Red. masses -- 4.9943 5.4639 5.2072 Frc consts -- 0.0026 0.0133 0.0375 IR Inten -- 2.2871 3.9499 0.4787 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.03 0.34 0.28 -0.03 -0.01 0.08 0.06 0.05 2 6 0.08 0.00 0.18 0.20 0.03 -0.01 0.06 0.08 0.08 3 1 0.12 0.17 0.13 0.16 0.09 0.00 0.02 0.09 0.10 4 1 0.05 -0.06 0.17 0.23 0.09 0.02 0.09 0.10 0.10 5 6 -0.02 -0.12 0.06 0.10 -0.06 -0.04 0.03 0.05 0.05 6 1 -0.04 -0.27 0.12 0.16 -0.10 -0.07 0.03 0.01 0.06 7 6 0.00 -0.06 0.06 0.02 -0.16 -0.08 0.02 0.05 0.04 8 1 0.01 -0.07 0.06 -0.01 -0.27 0.01 -0.01 0.14 0.01 9 1 -0.03 -0.05 0.06 -0.03 -0.19 -0.21 0.10 0.04 0.11 10 6 0.02 -0.01 0.07 0.07 -0.08 -0.05 -0.06 -0.08 0.00 11 1 -0.03 -0.10 0.04 0.11 -0.05 -0.02 -0.15 -0.21 -0.05 12 6 0.07 0.04 0.23 0.13 -0.09 -0.04 -0.17 -0.01 0.12 13 1 0.11 0.14 0.25 0.00 -0.11 -0.11 0.01 0.13 0.21 14 1 0.04 -0.04 0.32 0.27 -0.17 -0.12 -0.38 0.06 0.28 15 1 0.08 0.07 0.25 0.17 0.00 0.09 -0.24 -0.14 0.00 16 8 -0.12 -0.12 -0.11 0.02 0.01 0.00 0.00 0.05 0.00 17 8 -0.15 0.10 -0.19 -0.16 0.13 0.07 0.27 -0.10 -0.12 18 1 -0.13 0.16 -0.18 -0.10 0.26 0.16 0.19 -0.18 -0.31 19 8 0.07 0.10 -0.05 -0.01 -0.03 -0.01 0.11 -0.13 -0.11 20 8 0.06 0.04 -0.19 -0.32 0.19 0.12 -0.27 0.10 -0.03 4 5 6 A A A Frequencies -- 159.3115 189.3897 227.8170 Red. masses -- 3.4398 2.8801 1.1366 Frc consts -- 0.0514 0.0609 0.0348 IR Inten -- 1.4865 3.7616 6.8452 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.03 -0.02 -0.05 -0.03 -0.03 0.02 0.09 0.53 2 6 0.13 0.12 0.12 0.00 -0.05 0.08 0.04 0.01 -0.02 3 1 -0.06 0.17 0.22 -0.19 -0.06 0.19 0.44 0.28 -0.30 4 1 0.30 0.25 0.24 0.15 -0.06 0.23 -0.30 -0.31 -0.26 5 6 0.03 0.00 -0.01 0.08 -0.02 -0.09 0.01 -0.01 0.00 6 1 0.12 -0.08 -0.04 0.15 -0.03 -0.13 0.01 -0.01 0.00 7 6 -0.08 -0.09 -0.07 0.03 0.02 -0.13 0.00 0.00 -0.01 8 1 -0.12 -0.19 0.02 0.02 0.00 -0.12 -0.02 0.00 0.00 9 1 -0.12 -0.12 -0.19 0.05 0.00 -0.14 -0.01 0.00 -0.01 10 6 -0.04 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 11 1 0.06 0.06 0.06 0.06 -0.08 0.05 0.01 0.01 0.01 12 6 0.03 -0.02 -0.03 -0.12 0.06 0.09 -0.03 0.00 -0.01 13 1 -0.20 -0.08 -0.14 0.18 0.18 0.23 0.04 0.01 0.03 14 1 0.27 -0.14 -0.17 -0.43 0.16 0.31 -0.11 0.05 0.03 15 1 0.09 0.12 0.20 -0.20 -0.12 -0.15 -0.05 -0.04 -0.08 16 8 -0.05 0.05 0.02 0.19 -0.08 -0.08 0.02 -0.01 0.01 17 8 0.14 -0.11 -0.04 -0.02 0.05 0.01 0.02 -0.03 0.03 18 1 0.09 -0.10 -0.22 0.02 -0.11 0.31 0.04 0.20 -0.10 19 8 -0.22 0.12 0.06 -0.12 0.05 0.04 -0.05 0.03 0.01 20 8 0.03 -0.06 -0.05 0.00 -0.02 0.03 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 243.5339 261.7092 270.1244 Red. masses -- 1.7573 1.2771 1.6785 Frc consts -- 0.0614 0.0515 0.0722 IR Inten -- 16.1617 70.3549 20.3974 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.05 0.16 0.06 0.02 0.03 -0.14 -0.02 -0.16 2 6 -0.08 -0.04 0.02 0.02 0.03 -0.03 -0.07 -0.05 -0.01 3 1 0.03 -0.03 -0.05 0.10 0.04 -0.08 -0.12 -0.18 0.04 4 1 -0.18 -0.21 -0.04 -0.05 0.03 -0.10 -0.02 -0.01 0.02 5 6 0.02 0.04 0.02 -0.02 0.01 0.03 0.01 0.03 0.04 6 1 0.01 0.08 0.01 -0.03 0.01 0.03 0.00 0.08 0.03 7 6 0.01 0.02 0.02 -0.03 -0.03 0.04 -0.01 -0.02 0.04 8 1 -0.01 0.07 0.01 -0.04 -0.04 0.05 -0.04 -0.02 0.06 9 1 0.07 0.01 0.03 -0.03 -0.04 0.01 0.02 -0.04 0.02 10 6 -0.03 -0.04 0.03 0.00 -0.01 0.01 -0.01 -0.03 0.03 11 1 -0.02 -0.06 0.04 -0.01 0.04 0.00 -0.01 0.03 0.03 12 6 0.00 -0.05 0.03 0.07 -0.04 -0.03 0.09 -0.07 -0.02 13 1 -0.40 -0.12 -0.18 0.33 -0.07 0.12 0.35 -0.14 0.12 14 1 0.40 -0.23 -0.22 -0.16 0.06 0.12 -0.12 0.01 0.11 15 1 0.08 0.16 0.41 0.06 -0.11 -0.32 0.10 -0.12 -0.32 16 8 0.10 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.01 0.02 17 8 0.05 0.12 -0.04 0.02 0.05 -0.05 0.06 0.09 -0.03 18 1 0.03 -0.24 0.22 -0.06 -0.70 0.38 0.10 0.61 -0.37 19 8 -0.03 -0.01 0.01 -0.03 0.01 0.01 -0.06 0.02 0.03 20 8 -0.05 -0.03 -0.06 -0.01 -0.01 -0.01 -0.04 -0.03 -0.05 10 11 12 A A A Frequencies -- 299.7054 343.7039 376.0911 Red. masses -- 2.8181 3.3075 2.4983 Frc consts -- 0.1491 0.2302 0.2082 IR Inten -- 1.3202 7.9142 2.1995 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.15 0.30 0.06 0.11 0.07 -0.25 0.13 0.25 2 6 -0.12 0.07 0.08 -0.01 0.16 0.03 -0.11 0.02 0.10 3 1 -0.09 0.23 0.03 -0.10 0.29 0.05 -0.18 0.14 0.11 4 1 -0.15 -0.18 0.10 0.06 0.17 0.09 -0.06 -0.25 0.20 5 6 -0.04 0.06 -0.08 -0.05 0.07 -0.08 -0.01 0.04 -0.10 6 1 0.02 0.07 -0.12 -0.11 0.03 -0.03 0.03 0.05 -0.12 7 6 -0.09 -0.04 -0.10 0.09 0.15 0.03 0.04 -0.11 -0.05 8 1 -0.12 -0.15 -0.02 0.18 0.39 -0.18 0.10 -0.34 0.05 9 1 -0.12 -0.08 -0.24 0.33 0.16 0.29 -0.04 -0.16 -0.26 10 6 -0.04 -0.01 -0.08 -0.02 -0.04 0.08 0.10 -0.03 0.11 11 1 -0.09 -0.03 -0.12 -0.02 -0.01 0.08 0.14 -0.03 0.14 12 6 0.16 0.02 0.11 0.12 -0.10 0.01 -0.06 -0.08 -0.06 13 1 0.30 0.13 0.17 0.21 -0.24 0.07 -0.09 -0.18 -0.07 14 1 0.16 -0.21 0.30 0.12 -0.12 0.03 -0.15 0.18 -0.19 15 1 0.27 0.19 0.10 0.20 0.00 -0.14 -0.17 -0.28 -0.17 16 8 0.00 0.06 -0.02 0.06 -0.01 -0.12 -0.04 0.09 -0.02 17 8 0.02 0.00 0.00 -0.11 -0.15 0.07 0.00 -0.01 0.00 18 1 0.02 0.03 -0.05 -0.05 0.03 0.09 -0.02 -0.08 0.00 19 8 0.02 -0.11 -0.08 -0.02 -0.02 0.06 0.11 0.04 0.08 20 8 0.04 -0.04 0.13 -0.08 -0.05 -0.09 0.01 0.05 -0.05 13 14 15 A A A Frequencies -- 436.2555 532.5517 600.7648 Red. masses -- 2.6966 4.3949 2.8196 Frc consts -- 0.3024 0.7344 0.5996 IR Inten -- 14.4108 7.1738 0.5924 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.00 0.10 -0.04 0.00 -0.02 -0.31 0.15 -0.12 2 6 -0.01 -0.12 0.05 0.02 -0.03 0.01 0.04 -0.05 0.03 3 1 -0.03 -0.15 0.07 0.03 -0.09 0.01 0.16 -0.45 0.04 4 1 0.00 -0.34 0.10 0.00 -0.06 0.00 -0.09 -0.22 -0.05 5 6 0.07 -0.06 -0.04 0.04 0.01 0.01 0.17 0.15 0.12 6 1 0.10 -0.08 -0.05 0.01 -0.02 0.04 0.04 -0.03 0.25 7 6 0.14 0.05 -0.06 0.02 0.02 0.00 0.03 0.02 0.09 8 1 0.22 0.39 -0.30 0.02 -0.34 0.21 -0.27 -0.17 0.40 9 1 0.30 0.16 0.34 -0.25 -0.01 -0.31 -0.04 -0.11 -0.28 10 6 0.08 -0.05 -0.09 0.11 0.17 0.04 -0.01 -0.03 -0.03 11 1 0.16 -0.06 -0.04 0.18 0.29 0.08 -0.05 -0.04 -0.06 12 6 0.04 0.01 0.02 0.06 0.27 -0.04 -0.01 -0.04 0.01 13 1 0.08 0.18 0.03 0.09 0.38 -0.03 0.00 -0.02 0.01 14 1 -0.02 -0.04 0.12 0.03 0.23 0.03 -0.01 -0.05 0.02 15 1 0.01 -0.02 0.07 0.05 0.26 0.02 0.00 -0.03 0.01 16 8 -0.16 0.13 0.07 -0.01 0.02 -0.02 0.00 0.10 -0.14 17 8 0.00 0.01 0.01 -0.02 -0.02 0.00 -0.10 -0.12 -0.02 18 1 -0.07 -0.17 -0.03 -0.02 -0.03 0.00 -0.06 -0.06 0.04 19 8 -0.09 0.01 -0.01 0.02 -0.16 0.13 -0.05 0.02 -0.05 20 8 -0.03 -0.02 -0.01 -0.18 -0.20 -0.13 0.02 0.02 0.02 16 17 18 A A A Frequencies -- 628.2686 793.6523 837.8371 Red. masses -- 3.2285 3.3276 2.7803 Frc consts -- 0.7508 1.2349 1.1499 IR Inten -- 1.8210 1.8361 7.6655 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 0.10 0.00 0.08 -0.08 0.17 -0.03 0.05 -0.04 2 6 -0.12 0.16 -0.01 0.04 -0.07 -0.02 -0.03 0.05 0.00 3 1 -0.14 0.23 -0.01 -0.20 0.23 0.06 0.02 -0.01 -0.02 4 1 -0.10 0.24 -0.01 0.26 -0.25 0.21 -0.08 0.10 -0.05 5 6 -0.08 0.05 0.08 -0.04 -0.06 -0.12 0.04 0.03 0.03 6 1 -0.23 0.13 0.15 -0.15 0.08 -0.08 0.03 0.02 0.03 7 6 0.11 -0.09 0.11 0.03 -0.15 0.24 0.14 0.08 -0.09 8 1 0.03 -0.08 0.16 0.21 -0.08 0.07 0.19 -0.25 0.07 9 1 0.07 -0.11 0.04 0.10 -0.13 0.36 0.04 0.00 -0.37 10 6 0.24 -0.10 -0.14 -0.04 0.05 0.11 0.04 0.08 0.14 11 1 0.26 -0.01 -0.14 -0.29 0.02 -0.08 -0.04 -0.30 0.10 12 6 0.00 0.02 -0.01 0.01 0.12 -0.01 0.01 0.02 0.07 13 1 -0.10 0.45 -0.10 -0.05 -0.08 -0.03 -0.04 -0.50 0.08 14 1 -0.13 0.07 0.07 0.05 0.30 -0.19 0.12 0.28 -0.27 15 1 -0.20 -0.25 0.27 0.00 0.07 -0.12 0.05 0.01 -0.25 16 8 0.04 -0.08 0.01 0.05 0.10 -0.09 -0.05 -0.10 0.10 17 8 0.00 0.00 -0.01 0.02 0.01 0.03 -0.01 0.00 -0.03 18 1 0.02 0.04 0.02 0.04 0.03 0.06 -0.04 -0.04 -0.06 19 8 -0.10 0.02 -0.05 -0.09 -0.03 -0.15 -0.09 -0.04 -0.17 20 8 -0.01 -0.01 0.01 0.01 -0.01 0.04 0.00 -0.01 0.03 19 20 21 A A A Frequencies -- 886.3040 912.6813 950.8411 Red. masses -- 2.1902 1.8735 2.3956 Frc consts -- 1.0137 0.9195 1.2761 IR Inten -- 6.2953 1.6424 17.4706 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 -0.36 0.14 0.01 0.02 0.15 -0.02 0.04 0.12 2 6 0.01 -0.13 0.02 0.01 -0.01 -0.06 0.06 -0.04 -0.06 3 1 -0.01 0.19 -0.03 -0.24 0.29 0.03 -0.16 0.15 0.04 4 1 0.11 0.11 0.06 0.25 -0.21 0.20 0.27 -0.29 0.18 5 6 -0.12 -0.04 -0.01 0.05 0.03 -0.05 0.04 0.07 -0.07 6 1 -0.31 0.04 0.09 -0.14 0.25 0.00 0.09 0.32 -0.16 7 6 0.03 0.16 0.00 0.13 0.02 0.07 -0.14 0.07 0.03 8 1 -0.06 -0.21 0.27 0.05 -0.21 0.26 -0.20 0.16 0.02 9 1 -0.26 0.11 -0.38 0.04 -0.07 -0.24 -0.21 0.14 0.13 10 6 0.08 0.04 -0.02 -0.10 -0.02 -0.06 0.09 0.06 0.03 11 1 0.10 0.02 -0.01 -0.09 0.01 -0.05 0.04 0.22 -0.02 12 6 -0.01 -0.11 0.03 -0.07 0.00 -0.05 0.05 -0.08 0.05 13 1 0.00 -0.03 0.04 0.14 0.07 0.05 -0.13 0.07 -0.06 14 1 -0.03 -0.17 0.09 0.02 -0.38 0.18 -0.08 0.16 -0.02 15 1 -0.03 -0.14 0.10 0.15 0.35 -0.05 -0.17 -0.42 0.20 16 8 -0.01 0.07 -0.08 -0.02 -0.06 0.09 0.05 -0.01 0.13 17 8 0.04 0.03 0.06 -0.03 -0.01 -0.04 -0.08 -0.05 -0.11 18 1 0.02 -0.01 0.02 -0.03 -0.02 -0.04 -0.03 0.03 -0.03 19 8 -0.03 0.00 -0.02 0.02 0.03 0.04 -0.01 -0.02 -0.03 20 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 987.3850 1019.4527 1068.5480 Red. masses -- 2.5569 1.8685 1.7636 Frc consts -- 1.4687 1.1441 1.1864 IR Inten -- 0.5679 6.1213 10.7320 Atom AN X Y Z X Y Z X Y Z 1 1 0.46 -0.43 0.08 -0.06 0.04 -0.13 0.16 -0.15 -0.01 2 6 -0.05 -0.11 0.07 -0.03 0.05 0.05 0.02 -0.06 0.06 3 1 0.17 0.09 -0.09 0.15 -0.17 -0.02 0.19 -0.12 -0.03 4 1 -0.11 0.37 -0.08 -0.22 0.18 -0.15 -0.05 0.09 -0.04 5 6 -0.07 0.05 0.06 -0.01 -0.09 -0.02 -0.01 0.15 -0.04 6 1 -0.04 0.25 0.00 0.21 -0.17 -0.12 0.04 0.15 -0.08 7 6 0.03 -0.04 -0.05 0.04 -0.02 0.04 0.02 -0.02 -0.02 8 1 -0.02 0.05 -0.07 0.41 -0.24 -0.08 0.18 -0.07 -0.10 9 1 0.26 -0.13 -0.04 -0.13 0.07 0.08 0.40 -0.20 -0.12 10 6 -0.03 -0.09 -0.01 0.01 0.12 0.04 -0.07 0.02 0.08 11 1 0.01 -0.23 0.02 -0.04 0.34 -0.02 -0.20 0.36 -0.04 12 6 0.01 0.09 -0.01 -0.06 -0.10 -0.03 0.06 -0.03 -0.06 13 1 0.00 -0.03 -0.02 0.10 0.11 0.04 -0.05 0.40 -0.14 14 1 0.05 0.16 -0.11 -0.07 -0.41 0.24 -0.16 0.02 0.12 15 1 0.04 0.10 -0.12 0.03 0.09 0.15 -0.11 -0.23 0.27 16 8 0.11 0.12 0.09 0.07 0.07 0.05 -0.06 -0.08 -0.01 17 8 -0.09 -0.07 -0.13 -0.04 -0.03 -0.07 0.02 0.02 0.04 18 1 -0.01 0.07 0.03 0.01 0.05 0.04 -0.03 -0.05 -0.07 19 8 0.01 0.01 0.02 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1133.8643 1142.6925 1173.3375 Red. masses -- 2.0273 2.1476 2.0599 Frc consts -- 1.5356 1.6522 1.6709 IR Inten -- 16.9272 18.3374 19.2193 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 0.02 0.27 -0.25 0.16 -0.16 0.16 0.12 2 6 0.10 -0.03 0.02 -0.14 -0.04 -0.05 0.03 0.02 -0.09 3 1 0.08 -0.22 0.07 -0.16 0.49 -0.13 -0.28 0.13 0.07 4 1 0.10 -0.23 0.06 0.04 0.33 0.04 0.19 -0.25 0.13 5 6 -0.12 0.15 0.04 0.21 0.01 0.07 -0.04 -0.08 0.17 6 1 -0.21 0.31 0.05 0.22 0.11 0.04 -0.40 -0.10 0.41 7 6 -0.05 -0.08 -0.04 -0.03 -0.07 -0.03 0.04 -0.02 -0.14 8 1 0.09 0.10 -0.24 -0.20 0.20 -0.06 -0.03 0.04 -0.13 9 1 0.00 0.01 0.21 0.03 0.01 0.22 0.24 -0.09 -0.09 10 6 0.12 0.04 0.04 0.04 0.08 0.05 -0.08 0.04 0.08 11 1 0.30 -0.10 0.17 0.15 0.17 0.12 0.07 0.14 0.18 12 6 -0.11 0.00 -0.03 -0.05 -0.03 -0.01 0.04 -0.02 -0.04 13 1 0.19 -0.12 0.13 0.08 -0.05 0.06 -0.01 0.21 -0.08 14 1 0.08 -0.35 0.09 0.00 -0.19 0.09 -0.11 0.01 0.09 15 1 0.15 0.39 -0.11 0.05 0.14 0.01 -0.06 -0.13 0.18 16 8 0.00 -0.04 -0.02 -0.05 -0.01 -0.06 0.04 0.06 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 18 1 0.00 0.00 -0.02 -0.01 -0.04 0.01 0.04 0.06 0.09 19 8 -0.02 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.03 20 8 0.01 0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1195.2019 1271.6570 1279.4142 Red. masses -- 2.2670 1.4601 4.6338 Frc consts -- 1.9081 1.3912 4.4690 IR Inten -- 7.9308 0.8052 12.6539 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 -0.06 0.01 0.00 0.12 0.01 0.00 0.09 2 6 -0.01 0.01 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.03 3 1 0.02 -0.01 -0.01 -0.09 0.09 -0.01 -0.05 0.06 -0.01 4 1 -0.06 0.03 -0.04 0.11 -0.01 0.07 0.08 0.01 0.05 5 6 0.01 -0.06 -0.07 0.01 0.03 0.10 0.01 0.03 0.07 6 1 0.09 -0.17 -0.09 0.26 0.13 -0.08 0.23 0.13 -0.10 7 6 -0.05 0.09 0.02 -0.03 0.03 -0.01 -0.03 0.03 0.00 8 1 -0.34 0.09 0.22 0.57 -0.30 -0.22 0.40 -0.21 -0.15 9 1 -0.08 0.06 -0.06 -0.32 0.18 0.09 -0.38 0.21 0.10 10 6 0.05 -0.14 0.19 -0.01 -0.03 -0.01 -0.01 -0.06 0.06 11 1 0.12 -0.41 0.27 -0.20 -0.37 -0.11 0.04 -0.37 0.12 12 6 0.01 0.04 -0.15 0.04 0.01 -0.02 0.02 0.00 -0.07 13 1 0.19 0.47 -0.08 -0.02 0.12 -0.06 0.05 0.19 -0.07 14 1 -0.09 -0.14 0.13 -0.03 0.06 0.01 -0.08 -0.08 0.09 15 1 0.07 0.22 0.16 -0.02 -0.06 0.05 0.00 0.01 0.10 16 8 0.00 0.01 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.03 17 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 -0.01 0.02 0.02 0.04 0.01 0.01 0.03 19 8 -0.04 -0.04 -0.04 -0.04 -0.06 0.05 0.14 0.29 -0.13 20 8 0.03 0.06 0.00 0.04 0.07 -0.03 -0.13 -0.27 0.12 31 32 33 A A A Frequencies -- 1326.9761 1354.7425 1377.3918 Red. masses -- 1.3226 1.2444 1.3714 Frc consts -- 1.3721 1.3457 1.5329 IR Inten -- 3.2536 21.7279 10.4418 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.03 -0.13 0.01 0.00 0.04 -0.18 0.12 -0.06 2 6 0.01 0.01 0.07 0.00 0.00 -0.01 0.04 -0.01 0.02 3 1 0.12 -0.06 0.01 -0.01 -0.03 0.01 -0.06 0.09 0.05 4 1 -0.14 0.12 -0.09 0.02 -0.03 0.02 -0.11 0.10 -0.12 5 6 0.06 -0.03 -0.05 -0.04 0.01 0.02 0.01 -0.09 0.03 6 1 -0.44 0.54 0.11 0.30 0.06 -0.20 0.00 0.57 -0.13 7 6 0.06 -0.05 -0.02 0.03 0.01 0.04 -0.03 0.05 -0.03 8 1 -0.09 0.07 0.01 0.07 -0.09 0.07 0.05 -0.07 -0.01 9 1 -0.43 0.22 0.19 -0.08 0.04 0.01 0.10 -0.02 -0.08 10 6 -0.07 0.04 0.00 -0.09 -0.05 -0.04 0.04 -0.10 0.03 11 1 0.08 -0.20 0.13 0.68 0.29 0.49 -0.15 0.45 -0.15 12 6 0.04 -0.02 -0.01 0.02 0.01 0.03 -0.04 0.01 0.02 13 1 -0.07 0.08 -0.07 -0.10 0.00 -0.04 0.08 0.06 0.07 14 1 -0.08 0.06 0.04 -0.01 0.11 -0.03 0.11 0.04 -0.14 15 1 -0.02 -0.09 0.06 0.02 -0.01 -0.10 0.05 0.12 -0.11 16 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.00 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 18 1 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.18 0.17 0.34 19 8 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.00 0.01 -0.01 20 8 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1388.7376 1398.8442 1415.3996 Red. masses -- 1.2852 1.1772 1.3806 Frc consts -- 1.4603 1.3572 1.6296 IR Inten -- 10.7549 49.5490 25.0334 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.04 0.01 -0.11 0.08 -0.02 0.49 -0.23 0.05 2 6 -0.02 0.00 0.00 0.03 0.00 0.00 -0.08 0.12 -0.02 3 1 0.06 -0.01 -0.04 -0.11 0.08 0.06 0.19 -0.48 -0.04 4 1 0.05 0.01 0.05 -0.08 0.04 -0.10 0.09 -0.41 0.23 5 6 0.06 0.03 -0.02 -0.02 -0.06 0.05 0.05 -0.07 0.01 6 1 -0.33 -0.22 0.29 0.17 0.35 -0.18 -0.08 0.31 -0.01 7 6 -0.02 0.01 -0.02 -0.01 0.01 0.00 -0.05 0.03 0.01 8 1 0.22 -0.10 -0.12 -0.07 -0.04 0.07 0.09 -0.08 -0.02 9 1 -0.27 0.15 0.07 0.18 -0.07 -0.02 0.17 -0.08 -0.05 10 6 0.01 -0.11 0.03 0.01 0.02 0.00 0.01 -0.01 0.00 11 1 -0.02 0.45 -0.04 -0.04 -0.05 -0.03 0.03 -0.02 0.01 12 6 -0.02 0.00 0.03 0.00 0.01 -0.01 0.00 0.02 -0.01 13 1 0.01 0.13 0.03 0.02 -0.06 0.01 0.01 -0.06 0.01 14 1 0.06 0.14 -0.16 0.00 -0.05 0.03 0.03 -0.07 0.03 15 1 0.10 0.17 -0.13 -0.03 -0.04 0.05 -0.05 -0.06 0.01 16 8 0.03 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.01 17 8 -0.02 0.01 0.02 -0.03 0.02 0.04 0.00 0.00 0.00 18 1 -0.20 -0.20 -0.38 -0.35 -0.36 -0.65 -0.01 -0.01 -0.02 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1417.8069 1437.8247 1473.6458 Red. masses -- 1.4017 1.3784 1.0845 Frc consts -- 1.6601 1.6790 1.3876 IR Inten -- 1.5107 12.3899 6.5580 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.07 0.14 0.03 -0.01 0.08 -0.03 0.01 -0.05 2 6 -0.01 0.03 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 3 1 -0.02 -0.23 0.03 -0.01 -0.07 0.01 0.09 0.03 -0.06 4 1 0.07 -0.15 0.08 0.04 0.01 0.02 0.06 -0.01 0.06 5 6 -0.07 0.01 0.05 -0.03 0.02 0.01 -0.01 0.01 -0.01 6 1 0.33 0.03 -0.21 0.08 -0.05 -0.04 0.00 -0.04 0.00 7 6 0.12 -0.05 -0.04 0.06 -0.02 -0.05 0.00 0.02 -0.07 8 1 -0.35 0.24 0.10 -0.16 0.01 0.09 -0.16 -0.53 0.38 9 1 -0.31 0.15 0.04 -0.26 0.19 0.14 0.28 0.18 0.60 10 6 0.00 0.01 0.03 0.00 -0.07 0.04 0.00 0.02 -0.01 11 1 -0.26 0.13 -0.17 -0.15 0.30 -0.10 -0.02 -0.05 -0.02 12 6 -0.02 -0.07 0.02 0.02 0.13 -0.03 -0.01 -0.02 0.02 13 1 0.06 0.26 0.03 -0.11 -0.45 -0.05 0.01 0.15 0.00 14 1 -0.04 0.25 -0.20 0.07 -0.40 0.34 0.09 -0.01 -0.08 15 1 0.15 0.22 0.00 -0.25 -0.33 -0.01 0.00 -0.03 -0.11 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.03 0.01 0.01 0.01 0.02 0.01 0.03 19 8 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.5604 1497.4879 1506.5755 Red. masses -- 1.0467 1.0496 1.0510 Frc consts -- 1.3739 1.3868 1.4055 IR Inten -- 6.9552 8.7831 6.7469 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.09 -0.13 0.17 0.65 -0.19 0.08 -0.12 2 6 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 -0.01 0.01 3 1 -0.02 -0.05 0.02 -0.01 -0.44 0.07 0.37 0.08 -0.24 4 1 0.01 0.07 -0.01 0.18 0.51 0.03 0.28 0.08 0.26 5 6 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.02 -0.01 0.01 6 1 0.00 -0.02 0.00 -0.08 0.04 0.01 0.02 0.04 -0.03 7 6 0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 8 1 0.01 0.10 -0.05 -0.01 -0.04 0.03 -0.01 0.00 0.01 9 1 -0.07 -0.02 -0.08 0.08 -0.03 0.02 -0.02 0.01 -0.01 10 6 -0.03 0.02 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 11 1 0.03 -0.07 0.06 0.02 -0.02 0.00 0.03 0.06 0.01 12 6 -0.03 0.02 0.02 0.00 -0.01 0.00 -0.02 0.01 -0.04 13 1 0.33 0.33 0.17 -0.04 -0.04 -0.02 0.40 -0.25 0.21 14 1 0.53 -0.24 -0.33 -0.07 0.04 0.03 -0.03 0.19 -0.15 15 1 -0.25 -0.40 -0.14 0.04 0.06 0.02 -0.07 0.01 0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.5593 3055.5367 3070.2727 Red. masses -- 1.0580 1.0353 1.0368 Frc consts -- 1.4223 5.6952 5.7582 IR Inten -- 5.7216 14.0039 12.1080 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.10 -0.13 -0.29 -0.44 0.06 0.00 0.00 0.00 2 6 -0.03 -0.01 0.01 -0.03 0.04 -0.01 0.00 0.00 0.00 3 1 0.42 0.09 -0.28 0.29 0.11 0.51 0.00 0.00 0.00 4 1 0.33 0.09 0.30 0.39 -0.08 -0.44 0.00 0.00 0.00 5 6 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.07 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.13 -0.05 -0.02 -0.02 -0.03 0.01 0.01 0.02 9 1 0.00 -0.06 -0.13 0.02 0.05 -0.02 -0.01 -0.01 0.00 10 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.05 -0.03 -0.02 -0.01 0.00 0.01 -0.06 0.01 0.08 12 6 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.05 -0.01 13 1 -0.32 0.20 -0.17 0.00 0.00 0.00 -0.22 0.04 0.42 14 1 0.03 -0.16 0.13 0.00 0.00 0.00 -0.35 -0.28 -0.36 15 1 0.06 -0.01 -0.41 0.00 0.00 0.00 0.56 -0.33 0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3073.1962 3078.2612 3090.1309 Red. masses -- 1.0747 1.0764 1.0809 Frc consts -- 5.9801 6.0093 6.0814 IR Inten -- 1.8248 6.9549 18.2925 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.02 0.00 -0.03 -0.04 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.06 -0.02 -0.10 -0.03 -0.01 -0.05 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.05 -0.01 -0.06 0.02 -0.01 -0.03 5 6 -0.03 -0.01 -0.05 -0.03 -0.01 -0.05 0.00 0.00 -0.01 6 1 0.36 0.15 0.57 0.35 0.15 0.56 0.05 0.02 0.08 7 6 0.01 -0.01 0.04 0.00 0.02 -0.04 0.00 0.02 -0.03 8 1 -0.25 -0.22 -0.35 0.17 0.16 0.25 0.16 0.14 0.23 9 1 0.15 0.37 -0.15 -0.17 -0.43 0.17 -0.13 -0.32 0.13 10 6 0.01 0.00 -0.02 -0.02 0.00 0.03 0.04 0.00 -0.06 11 1 -0.16 0.02 0.22 0.23 -0.03 -0.33 -0.50 0.06 0.69 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.01 0.00 -0.03 -0.02 0.00 0.04 0.07 -0.01 -0.13 14 1 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.02 15 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.8382 3135.3540 3137.9160 Red. masses -- 1.1021 1.1030 1.1018 Frc consts -- 6.3367 6.3886 6.3917 IR Inten -- 2.9444 19.4491 16.1872 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 -0.15 0.02 0.05 0.07 -0.03 0.43 0.69 -0.09 2 6 0.01 0.01 0.01 0.00 -0.02 -0.09 -0.07 -0.06 0.02 3 1 -0.06 -0.02 -0.12 0.36 0.13 0.61 0.12 0.04 0.24 4 1 -0.02 0.01 0.03 -0.44 0.09 0.48 0.29 -0.07 -0.34 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 1 0.04 0.02 0.07 0.08 0.03 0.12 0.04 0.02 0.06 7 6 -0.05 -0.07 -0.03 0.00 -0.01 0.00 -0.01 -0.02 0.00 8 1 0.37 0.32 0.54 0.03 0.03 0.05 0.06 0.06 0.10 9 1 0.21 0.55 -0.23 0.01 0.04 -0.02 0.05 0.13 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 15 1 -0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3147.1542 3163.2464 3838.4043 Red. masses -- 1.1030 1.1015 1.0685 Frc consts -- 6.4369 6.4940 9.2750 IR Inten -- 15.8714 10.2224 40.2216 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 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 0.01 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 0.02 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 0.00 -0.02 -0.07 0.00 0.09 0.00 0.00 0.00 12 6 -0.08 0.00 -0.04 0.04 -0.03 -0.08 0.00 0.00 0.00 13 1 0.01 0.00 -0.05 -0.40 0.06 0.77 0.00 0.00 0.00 14 1 0.44 0.37 0.45 0.23 0.18 0.21 0.00 0.00 0.00 15 1 0.57 -0.35 0.06 -0.27 0.16 -0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.26 -0.29 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 737.398561677.797602143.73401 X 0.99799 -0.06323 -0.00337 Y 0.06322 0.99799 -0.00469 Z 0.00366 0.00447 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11746 0.05162 0.04040 Rotational constants (GHZ): 2.44744 1.07566 0.84187 Zero-point vibrational energy 436270.2 (Joules/Mol) 104.27109 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.03 92.55 158.98 229.21 272.49 (Kelvin) 327.78 350.39 376.54 388.65 431.21 494.51 541.11 627.67 766.22 864.37 903.94 1141.89 1205.46 1275.19 1313.14 1368.05 1420.62 1466.76 1537.40 1631.38 1644.08 1688.17 1719.63 1829.63 1840.79 1909.22 1949.17 1981.76 1998.08 2012.62 2036.44 2039.91 2068.71 2120.24 2147.46 2154.55 2167.62 2173.36 4396.23 4417.43 4421.64 4428.93 4446.00 4494.50 4511.07 4514.76 4528.05 4551.20 5522.60 Zero-point correction= 0.166167 (Hartree/Particle) Thermal correction to Energy= 0.177042 Thermal correction to Enthalpy= 0.177986 Thermal correction to Gibbs Free Energy= 0.128606 Sum of electronic and zero-point Energies= -497.699173 Sum of electronic and thermal Energies= -497.688298 Sum of electronic and thermal Enthalpies= -497.687354 Sum of electronic and thermal Free Energies= -497.736734 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.095 38.259 103.929 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.363 Vibrational 109.318 32.297 32.574 Vibration 1 0.594 1.984 5.836 Vibration 2 0.597 1.971 4.320 Vibration 3 0.606 1.941 3.260 Vibration 4 0.621 1.892 2.558 Vibration 5 0.633 1.854 2.234 Vibration 6 0.651 1.799 1.896 Vibration 7 0.659 1.773 1.777 Vibration 8 0.669 1.743 1.650 Vibration 9 0.674 1.728 1.595 Vibration 10 0.692 1.674 1.419 Vibration 11 0.722 1.588 1.195 Vibration 12 0.747 1.521 1.055 Vibration 13 0.797 1.391 0.838 Vibration 14 0.888 1.178 0.582 Vibration 15 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.700642D-59 -59.154504 -136.208278 Total V=0 0.189080D+18 17.276645 39.780945 Vib (Bot) 0.973959D-73 -73.011459 -168.115098 Vib (Bot) 1 0.692330D+01 0.840313 1.934892 Vib (Bot) 2 0.320853D+01 0.506306 1.165812 Vib (Bot) 3 0.185334D+01 0.267955 0.616989 Vib (Bot) 4 0.126926D+01 0.103552 0.238437 Vib (Bot) 5 0.105700D+01 0.024075 0.055434 Vib (Bot) 6 0.865369D+00 -0.062799 -0.144599 Vib (Bot) 7 0.803844D+00 -0.094828 -0.218351 Vib (Bot) 8 0.741541D+00 -0.129865 -0.299025 Vib (Bot) 9 0.715408D+00 -0.145446 -0.334902 Vib (Bot) 10 0.634651D+00 -0.197465 -0.454680 Vib (Bot) 11 0.538978D+00 -0.268429 -0.618081 Vib (Bot) 12 0.482059D+00 -0.316900 -0.729688 Vib (Bot) 13 0.397440D+00 -0.400729 -0.922713 Vib (Bot) 14 0.299593D+00 -0.523469 -1.205331 Vib (Bot) 15 0.248354D+00 -0.604929 -1.392901 Vib (V=0) 0.262839D+04 3.419689 7.874126 Vib (V=0) 1 0.744133D+01 0.871650 2.007049 Vib (V=0) 2 0.374725D+01 0.573713 1.321023 Vib (V=0) 3 0.241960D+01 0.383744 0.883602 Vib (V=0) 4 0.186420D+01 0.270492 0.622830 Vib (V=0) 5 0.166929D+01 0.222533 0.512400 Vib (V=0) 6 0.149943D+01 0.175927 0.405086 Vib (V=0) 7 0.144666D+01 0.160366 0.369257 Vib (V=0) 8 0.139436D+01 0.144375 0.332437 Vib (V=0) 9 0.137282D+01 0.137613 0.316865 Vib (V=0) 10 0.130795D+01 0.116591 0.268460 Vib (V=0) 11 0.123518D+01 0.091732 0.211221 Vib (V=0) 12 0.119454D+01 0.077199 0.177758 Vib (V=0) 13 0.113872D+01 0.056415 0.129901 Vib (V=0) 14 0.108289D+01 0.034583 0.079629 Vib (V=0) 15 0.105828D+01 0.024602 0.056648 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.582979D+06 5.765653 13.275906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000143 -0.000001571 -0.000000772 2 6 -0.000003535 0.000001284 0.000000504 3 1 0.000003886 0.000001651 0.000001436 4 1 0.000003961 0.000000837 -0.000005858 5 6 0.000002874 0.000004067 -0.000005307 6 1 -0.000003081 -0.000002917 -0.000004374 7 6 -0.000002220 0.000001601 -0.000011723 8 1 0.000003509 -0.000000408 0.000006441 9 1 -0.000001753 -0.000005533 0.000005734 10 6 0.000011421 0.000018753 0.000009934 11 1 -0.000000989 -0.000002390 0.000005918 12 6 -0.000004575 -0.000010873 -0.000001454 13 1 0.000000891 0.000002054 -0.000002400 14 1 0.000001208 0.000001655 0.000005304 15 1 -0.000005470 0.000000628 0.000000352 16 8 -0.000009351 -0.000003077 -0.000002059 17 8 -0.000006753 0.000007187 0.000007775 18 1 0.000013580 0.000000353 -0.000003923 19 8 -0.000012270 -0.000029477 -0.000000064 20 8 0.000008808 0.000016174 -0.000005464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029477 RMS 0.000007221 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020763 RMS 0.000004049 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 --- 0.00138 0.00218 0.00249 0.00355 0.00473 Eigenvalues --- 0.00762 0.01371 0.03377 0.03564 0.03806 Eigenvalues --- 0.04031 0.04337 0.04491 0.04524 0.04583 Eigenvalues --- 0.05379 0.05765 0.06745 0.07037 0.07779 Eigenvalues --- 0.10749 0.12323 0.12612 0.13235 0.13317 Eigenvalues --- 0.14321 0.15004 0.17866 0.18525 0.18645 Eigenvalues --- 0.19155 0.20543 0.22413 0.25787 0.28087 Eigenvalues --- 0.28276 0.30241 0.30899 0.32316 0.33694 Eigenvalues --- 0.33935 0.34121 0.34178 0.34276 0.34461 Eigenvalues --- 0.34538 0.34672 0.34813 0.34888 0.35250 Eigenvalues --- 0.38149 0.44612 0.52821 0.53595 Angle between quadratic step and forces= 78.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035307 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05856 0.00000 0.00000 0.00001 0.00001 2.05857 R2 2.05998 0.00000 0.00000 0.00001 0.00001 2.05999 R3 2.05923 0.00001 0.00000 0.00002 0.00002 2.05925 R4 2.87090 0.00000 0.00000 0.00000 0.00000 2.87090 R5 2.06481 0.00001 0.00000 0.00002 0.00002 2.06482 R6 2.88243 0.00000 0.00000 0.00001 0.00001 2.88244 R7 2.70027 0.00000 0.00000 -0.00001 -0.00001 2.70026 R8 2.06113 0.00001 0.00000 0.00002 0.00002 2.06114 R9 2.06076 0.00001 0.00000 0.00002 0.00002 2.06078 R10 2.87455 0.00000 0.00000 -0.00001 -0.00001 2.87454 R11 2.06076 0.00000 0.00000 0.00001 0.00001 2.06077 R12 2.85775 0.00000 0.00000 -0.00003 -0.00003 2.85772 R13 2.76882 0.00001 0.00000 0.00009 0.00009 2.76891 R14 2.05465 0.00000 0.00000 0.00001 0.00001 2.05466 R15 2.05768 0.00001 0.00000 0.00002 0.00002 2.05770 R16 2.05747 0.00000 0.00000 0.00001 0.00001 2.05748 R17 2.69529 0.00001 0.00000 0.00003 0.00003 2.69532 R18 1.81761 0.00001 0.00000 0.00003 0.00003 1.81764 R19 2.45609 -0.00002 0.00000 -0.00005 -0.00005 2.45604 A1 1.88574 0.00000 0.00000 0.00001 0.00001 1.88575 A2 1.89011 0.00000 0.00000 0.00000 0.00000 1.89011 A3 1.92102 0.00000 0.00000 -0.00001 -0.00001 1.92101 A4 1.90280 0.00000 0.00000 0.00000 0.00000 1.90280 A5 1.93676 0.00000 0.00000 0.00000 0.00000 1.93677 A6 1.92630 0.00000 0.00000 0.00000 0.00000 1.92630 A7 1.90923 0.00000 0.00000 -0.00001 -0.00001 1.90922 A8 1.95380 0.00000 0.00000 0.00001 0.00001 1.95381 A9 1.94956 0.00000 0.00000 0.00002 0.00002 1.94957 A10 1.91502 0.00000 0.00000 0.00001 0.00001 1.91503 A11 1.75834 0.00000 0.00000 0.00002 0.00002 1.75836 A12 1.96761 0.00000 0.00000 -0.00005 -0.00005 1.96756 A13 1.90112 0.00000 0.00000 -0.00001 -0.00001 1.90112 A14 1.88883 0.00000 0.00000 0.00006 0.00006 1.88889 A15 2.03450 0.00000 0.00000 -0.00003 -0.00003 2.03447 A16 1.86585 0.00000 0.00000 -0.00005 -0.00005 1.86580 A17 1.89256 0.00000 0.00000 0.00005 0.00005 1.89261 A18 1.87408 0.00000 0.00000 -0.00003 -0.00003 1.87405 A19 1.89430 0.00000 0.00000 0.00002 0.00002 1.89432 A20 2.03679 0.00001 0.00000 0.00006 0.00006 2.03685 A21 1.91243 -0.00001 0.00000 -0.00010 -0.00010 1.91233 A22 1.93052 0.00000 0.00000 0.00002 0.00002 1.93055 A23 1.83784 0.00000 0.00000 -0.00002 -0.00002 1.83783 A24 1.84134 0.00000 0.00000 0.00000 0.00000 1.84134 A25 1.94184 0.00000 0.00000 0.00006 0.00006 1.94189 A26 1.90931 0.00000 0.00000 -0.00002 -0.00002 1.90929 A27 1.92629 0.00000 0.00000 -0.00001 -0.00001 1.92627 A28 1.87760 0.00000 0.00000 0.00000 0.00000 1.87760 A29 1.90667 0.00000 0.00000 -0.00001 -0.00001 1.90667 A30 1.90109 0.00000 0.00000 -0.00001 -0.00001 1.90108 A31 1.90592 0.00000 0.00000 0.00001 0.00001 1.90593 A32 1.77039 0.00000 0.00000 0.00000 0.00000 1.77039 A33 1.95932 0.00000 0.00000 0.00000 0.00000 1.95932 D1 -1.00589 0.00000 0.00000 -0.00002 -0.00002 -1.00591 D2 1.12058 0.00000 0.00000 -0.00001 -0.00001 1.12058 D3 -2.93726 0.00000 0.00000 -0.00004 -0.00004 -2.93730 D4 -3.09240 0.00000 0.00000 -0.00003 -0.00003 -3.09243 D5 -0.96593 0.00000 0.00000 -0.00001 -0.00001 -0.96594 D6 1.25941 0.00000 0.00000 -0.00005 -0.00005 1.25936 D7 1.07942 0.00000 0.00000 -0.00002 -0.00002 1.07940 D8 -3.07729 0.00000 0.00000 -0.00001 -0.00001 -3.07730 D9 -0.85195 0.00000 0.00000 -0.00005 -0.00005 -0.85200 D10 1.27681 0.00000 0.00000 0.00025 0.00025 1.27706 D11 -0.74572 0.00000 0.00000 0.00028 0.00028 -0.74544 D12 -2.85889 0.00000 0.00000 0.00029 0.00029 -2.85860 D13 -2.88323 0.00000 0.00000 0.00025 0.00025 -2.88298 D14 1.37743 0.00000 0.00000 0.00028 0.00028 1.37771 D15 -0.73574 0.00000 0.00000 0.00029 0.00029 -0.73545 D16 -0.93883 0.00000 0.00000 0.00025 0.00025 -0.93857 D17 -2.96135 0.00000 0.00000 0.00028 0.00028 -2.96107 D18 1.20866 0.00000 0.00000 0.00029 0.00029 1.20896 D19 -1.15595 0.00000 0.00000 0.00005 0.00005 -1.15590 D20 3.10168 0.00000 0.00000 0.00005 0.00005 3.10173 D21 1.06193 0.00000 0.00000 0.00005 0.00005 1.06198 D22 3.07424 0.00000 0.00000 0.00021 0.00021 3.07445 D23 -1.01424 0.00000 0.00000 0.00031 0.00031 -1.01393 D24 1.07592 0.00000 0.00000 0.00027 0.00027 1.07620 D25 -1.05703 0.00000 0.00000 0.00023 0.00023 -1.05680 D26 1.13768 0.00000 0.00000 0.00032 0.00032 1.13800 D27 -3.05534 0.00000 0.00000 0.00029 0.00029 -3.05506 D28 0.95327 0.00000 0.00000 0.00018 0.00018 0.95345 D29 -3.13520 0.00000 0.00000 0.00027 0.00027 -3.13493 D30 -1.04504 0.00000 0.00000 0.00024 0.00024 -1.04480 D31 1.11788 0.00000 0.00000 -0.00036 -0.00036 1.11752 D32 -0.95419 0.00000 0.00000 -0.00038 -0.00038 -0.95457 D33 -3.04567 0.00000 0.00000 -0.00034 -0.00034 -3.04601 D34 -2.98884 0.00000 0.00000 -0.00027 -0.00027 -2.98910 D35 1.22228 0.00000 0.00000 -0.00029 -0.00029 1.22199 D36 -0.86920 0.00000 0.00000 -0.00025 -0.00025 -0.86945 D37 -1.00993 0.00000 0.00000 -0.00027 -0.00027 -1.01020 D38 -3.08200 0.00000 0.00000 -0.00029 -0.00029 -3.08229 D39 1.10971 0.00000 0.00000 -0.00026 -0.00026 1.10945 D40 1.17155 0.00000 0.00000 0.00017 0.00017 1.17172 D41 -0.86273 0.00000 0.00000 0.00020 0.00020 -0.86253 D42 -2.90546 0.00000 0.00000 0.00018 0.00018 -2.90528 D43 1.87937 0.00000 0.00000 0.00018 0.00018 1.87955 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-5.753260D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5192 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5253 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4289 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0907 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5211 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0905 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5123 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4652 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0873 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4263 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9618 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2997 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.045 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2951 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0665 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0224 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9684 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.3689 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.3909 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.9443 -DE/DX = 0.0 ! ! A9 A(2,5,16) 111.7013 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.7227 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7455 -DE/DX = 0.0 ! ! A12 A(7,5,16) 112.7357 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9264 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.2219 -DE/DX = 0.0 ! ! A15 A(5,7,10) 116.5683 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.9051 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4357 -DE/DX = 0.0 ! ! A18 A(9,7,10) 107.3769 -DE/DX = 0.0 ! ! A19 A(7,10,11) 108.5356 -DE/DX = 0.0 ! ! A20 A(7,10,12) 116.6993 -DE/DX = 0.0 ! ! A21 A(7,10,19) 109.574 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6108 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3007 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.5009 -DE/DX = 0.0 ! ! A25 A(10,12,13) 111.2591 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.3954 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.3682 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.5788 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2444 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9243 -DE/DX = 0.0 ! ! A31 A(5,16,17) 109.2013 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.4357 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.2607 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.6331 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.2048 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -168.2927 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.1816 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.3437 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 72.1589 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.8464 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -176.3157 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -48.8132 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 73.1555 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -42.7264 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -163.8024 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -165.1971 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 78.9209 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -42.155 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -53.7908 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -169.6728 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 69.2512 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -66.2311 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 177.7134 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 60.8443 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 176.1407 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -58.1116 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 61.6458 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -60.5634 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 65.1843 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -175.0583 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 54.6185 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -179.6338 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -59.8764 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 64.0497 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.6712 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -174.5041 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -171.2477 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 70.0314 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -49.8015 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -57.8645 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) -176.5854 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 63.5817 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 67.1248 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -49.431 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -166.4706 -DE/DX = 0.0 ! ! 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WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 2 days 14 hours 49 minutes 8.4 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 20:51:07 2017.