Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8204112/Gau-5386.inp" -scrdir="/scratch/8204112/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 5391. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-p077.chk ------------------------------------------ #opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.50052 2.78163 -0.0001 6 -0.43244 2.33474 0.35629 1 -0.39683 2.29765 1.45105 1 -1.26715 2.9757 0.05636 6 -0.60266 0.93097 -0.22767 1 -0.70191 0.96937 -1.31996 6 0.56781 -0.00058 0.15369 1 0.63434 -0.07569 1.248 6 1.86218 0.45878 -0.43393 1 1.83598 0.99818 -1.37993 6 3.16576 -0.0883 0.04065 1 3.39115 -1.05575 -0.4392 1 3.15844 -0.27114 1.12262 1 3.99612 0.58859 -0.19437 8 -1.86319 0.49209 0.30954 8 -2.36999 -0.59109 -0.54216 1 -3.32471 -0.41593 -0.46197 8 0.3898 -1.35469 -0.34231 8 -0.3929 -2.12929 0.61189 1 -1.29964 -1.94243 0.28767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 estimate D2E/DX2 ! ! R2 R(2,3) 1.096 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5299 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5438 estimate D2E/DX2 ! ! R7 R(5,15) 1.4388 estimate D2E/DX2 ! ! R8 R(7,8) 1.0989 estimate D2E/DX2 ! ! R9 R(7,9) 1.4939 estimate D2E/DX2 ! ! R10 R(7,18) 1.453 estimate D2E/DX2 ! ! R11 R(9,10) 1.0893 estimate D2E/DX2 ! ! R12 R(9,11) 1.4912 estimate D2E/DX2 ! ! R13 R(11,12) 1.1032 estimate D2E/DX2 ! ! R14 R(11,13) 1.0973 estimate D2E/DX2 ! ! R15 R(11,14) 1.0968 estimate D2E/DX2 ! ! R16 R(15,16) 1.4682 estimate D2E/DX2 ! ! R17 R(16,17) 0.974 estimate D2E/DX2 ! ! R18 R(18,19) 1.4571 estimate D2E/DX2 ! ! R19 R(19,20) 0.9809 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.1485 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.7784 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2008 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5654 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.7223 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3618 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.9683 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.0262 estimate D2E/DX2 ! ! A9 A(2,5,15) 103.5825 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.6065 estimate D2E/DX2 ! ! A11 A(6,5,15) 107.6412 estimate D2E/DX2 ! ! A12 A(7,5,15) 112.8269 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.4599 estimate D2E/DX2 ! ! A14 A(5,7,9) 111.9756 estimate D2E/DX2 ! ! A15 A(5,7,18) 112.6519 estimate D2E/DX2 ! ! A16 A(8,7,9) 111.1166 estimate D2E/DX2 ! ! A17 A(8,7,18) 106.4782 estimate D2E/DX2 ! ! A18 A(9,7,18) 104.977 estimate D2E/DX2 ! ! A19 A(7,9,10) 118.2313 estimate D2E/DX2 ! ! A20 A(7,9,11) 121.2933 estimate D2E/DX2 ! ! A21 A(10,9,11) 118.6242 estimate D2E/DX2 ! ! A22 A(9,11,12) 111.2165 estimate D2E/DX2 ! ! A23 A(9,11,13) 111.659 estimate D2E/DX2 ! ! A24 A(9,11,14) 111.5438 estimate D2E/DX2 ! ! A25 A(12,11,13) 106.5062 estimate D2E/DX2 ! ! A26 A(12,11,14) 107.058 estimate D2E/DX2 ! ! A27 A(13,11,14) 108.6124 estimate D2E/DX2 ! ! A28 A(5,15,16) 108.112 estimate D2E/DX2 ! ! A29 A(15,16,17) 99.0871 estimate D2E/DX2 ! ! A30 A(7,18,19) 109.7357 estimate D2E/DX2 ! ! A31 A(18,19,20) 100.3014 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -63.9438 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 58.923 estimate D2E/DX2 ! ! D3 D(1,2,5,15) -179.1878 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 176.449 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -60.6841 estimate D2E/DX2 ! ! D6 D(3,2,5,15) 61.205 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 56.2169 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.0838 estimate D2E/DX2 ! ! D9 D(4,2,5,15) -59.0271 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 59.0844 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -64.5996 estimate D2E/DX2 ! ! D12 D(2,5,7,18) 177.3418 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -177.281 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 59.0351 estimate D2E/DX2 ! ! D15 D(6,5,7,18) -59.0235 estimate D2E/DX2 ! ! D16 D(15,5,7,8) -57.3485 estimate D2E/DX2 ! ! D17 D(15,5,7,9) 178.9675 estimate D2E/DX2 ! ! D18 D(15,5,7,18) 60.909 estimate D2E/DX2 ! ! D19 D(2,5,15,16) 159.2223 estimate D2E/DX2 ! ! D20 D(6,5,15,16) 41.6319 estimate D2E/DX2 ! ! D21 D(7,5,15,16) -79.4252 estimate D2E/DX2 ! ! D22 D(5,7,9,10) -29.8559 estimate D2E/DX2 ! ! D23 D(5,7,9,11) 165.8489 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -152.6045 estimate D2E/DX2 ! ! D25 D(8,7,9,11) 43.1004 estimate D2E/DX2 ! ! D26 D(18,7,9,10) 92.6822 estimate D2E/DX2 ! ! D27 D(18,7,9,11) -71.6129 estimate D2E/DX2 ! ! D28 D(5,7,18,19) -86.3851 estimate D2E/DX2 ! ! D29 D(8,7,18,19) 33.6082 estimate D2E/DX2 ! ! D30 D(9,7,18,19) 151.5155 estimate D2E/DX2 ! ! D31 D(7,9,11,12) 82.0984 estimate D2E/DX2 ! ! D32 D(7,9,11,13) -36.7237 estimate D2E/DX2 ! ! D33 D(7,9,11,14) -158.4583 estimate D2E/DX2 ! ! D34 D(10,9,11,12) -82.1368 estimate D2E/DX2 ! ! D35 D(10,9,11,13) 159.041 estimate D2E/DX2 ! ! D36 D(10,9,11,14) 37.3065 estimate D2E/DX2 ! ! D37 D(5,15,16,17) -146.8284 estimate D2E/DX2 ! ! D38 D(7,18,19,20) 89.2672 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.500520 2.781627 -0.000096 2 6 0 -0.432440 2.334742 0.356287 3 1 0 -0.396829 2.297647 1.451045 4 1 0 -1.267154 2.975698 0.056357 5 6 0 -0.602657 0.930967 -0.227673 6 1 0 -0.701909 0.969374 -1.319956 7 6 0 0.567811 -0.000580 0.153692 8 1 0 0.634338 -0.075687 1.248002 9 6 0 1.862182 0.458775 -0.433927 10 1 0 1.835984 0.998177 -1.379928 11 6 0 3.165758 -0.088298 0.040650 12 1 0 3.391153 -1.055752 -0.439203 13 1 0 3.158438 -0.271140 1.122618 14 1 0 3.996122 0.588593 -0.194368 15 8 0 -1.863188 0.492087 0.309535 16 8 0 -2.369992 -0.591088 -0.542158 17 1 0 -3.324713 -0.415933 -0.461971 18 8 0 0.389802 -1.354688 -0.342307 19 8 0 -0.392903 -2.129288 0.611887 20 1 0 -1.299639 -1.942426 0.287667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.094134 0.000000 3 H 1.773494 1.095965 0.000000 4 H 1.779191 1.094317 1.778306 0.000000 5 C 2.166503 1.529891 2.174459 2.168676 0.000000 6 H 2.544038 2.178677 3.088014 2.497814 1.097455 7 C 2.787267 2.548583 2.809894 3.497828 1.543766 8 H 3.120881 2.782686 2.595621 3.787696 2.172815 9 C 2.727265 3.067406 3.469539 4.045741 2.518122 10 H 2.620705 3.153822 3.832556 3.950059 2.697995 11 C 3.916838 4.349457 4.513754 5.388787 3.913036 12 H 4.824319 5.171858 5.400660 6.180452 4.465682 13 H 4.200524 4.502476 4.398460 5.591488 4.173030 14 H 4.131147 4.792120 4.992621 5.784739 4.611626 15 O 3.305296 2.333367 2.591004 2.566647 1.438800 16 O 4.461936 3.622401 4.026291 3.781063 2.353513 17 H 5.007008 4.074433 4.426698 4.000672 3.046083 18 O 4.151923 3.843957 4.144207 4.653674 2.494461 19 O 5.028898 4.471516 4.505769 5.209012 3.180254 20 H 5.063601 4.364735 4.488511 4.923668 3.001291 6 7 8 9 10 6 H 0.000000 7 C 2.173623 0.000000 8 H 3.077680 1.098900 0.000000 9 C 2.760493 1.493887 2.149915 0.000000 10 H 2.538765 2.226605 3.082718 1.089293 0.000000 11 C 4.234237 2.601884 2.804629 1.491249 2.228625 12 H 4.650808 3.071835 3.377457 2.152109 2.742652 13 H 4.733637 2.779095 2.534759 2.153111 3.102062 14 H 4.845971 3.495939 3.717969 2.151265 2.497901 15 O 2.057088 2.485310 2.727769 3.798977 4.098083 16 O 2.412988 3.076295 3.535012 4.361791 4.573604 17 H 3.087769 3.962739 4.325952 5.260207 5.429102 18 O 2.747525 1.453035 2.055413 2.337722 2.950267 19 O 3.664588 2.379981 2.382676 3.588482 4.326234 20 H 3.379395 2.697422 2.854334 4.035291 4.610873 11 12 13 14 15 11 C 0.000000 12 H 1.103190 0.000000 13 H 1.097333 1.763252 0.000000 14 H 1.096777 1.769125 1.781939 0.000000 15 O 5.069462 5.528518 5.143962 5.881730 0.000000 16 O 5.589006 5.780770 5.782507 6.483827 1.468162 17 H 6.518143 6.746313 6.675562 7.394275 1.885677 18 O 3.075115 3.017757 3.314427 4.099240 2.985203 19 O 4.141983 4.071406 4.040493 5.224985 3.020722 20 H 4.841341 4.828878 4.833714 5.889270 2.498984 16 17 18 19 20 16 O 0.000000 17 H 0.973962 0.000000 18 O 2.870451 3.833171 0.000000 19 O 2.758036 3.561498 1.457092 0.000000 20 H 1.913212 2.644440 1.896448 0.980921 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.500521 2.781627 -0.000096 2 6 0 -0.432440 2.334742 0.356287 3 1 0 -0.396829 2.297647 1.451045 4 1 0 -1.267153 2.975698 0.056357 5 6 0 -0.602657 0.930967 -0.227673 6 1 0 -0.701909 0.969374 -1.319956 7 6 0 0.567811 -0.000580 0.153692 8 1 0 0.634338 -0.075687 1.248002 9 6 0 1.862182 0.458775 -0.433927 10 1 0 1.835984 0.998177 -1.379928 11 6 0 3.165758 -0.088298 0.040650 12 1 0 3.391153 -1.055752 -0.439203 13 1 0 3.158438 -0.271140 1.122618 14 1 0 3.996122 0.588592 -0.194368 15 8 0 -1.863188 0.492087 0.309535 16 8 0 -2.369992 -0.591088 -0.542158 17 1 0 -3.324713 -0.415933 -0.461971 18 8 0 0.389802 -1.354688 -0.342307 19 8 0 -0.392903 -2.129288 0.611887 20 1 0 -1.299639 -1.942426 0.287667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0467260 1.2411404 0.8448783 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 501.9950731035 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 = 501.9839734820 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-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) = -497.833077099 A.U. after 17 cycles NFock= 17 Conv=0.85D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7550, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33176 -19.32830 -19.30047 -19.28582 -10.35593 Alpha occ. eigenvalues -- -10.34497 -10.31015 -10.29374 -10.28574 -1.23525 Alpha occ. eigenvalues -- -1.19891 -1.04197 -0.99933 -0.88919 -0.85382 Alpha occ. eigenvalues -- -0.78342 -0.71124 -0.67421 -0.64290 -0.60703 Alpha occ. eigenvalues -- -0.59329 -0.57988 -0.54561 -0.52009 -0.50703 Alpha occ. eigenvalues -- -0.49478 -0.48990 -0.48952 -0.48297 -0.46906 Alpha occ. eigenvalues -- -0.44824 -0.43857 -0.42945 -0.37127 -0.36502 Alpha occ. eigenvalues -- -0.34431 -0.29134 Alpha virt. eigenvalues -- 0.02734 0.03076 0.03763 0.03949 0.05263 Alpha virt. eigenvalues -- 0.05451 0.05865 0.06213 0.06808 0.07094 Alpha virt. eigenvalues -- 0.07391 0.08439 0.10084 0.10494 0.11346 Alpha virt. eigenvalues -- 0.11515 0.11801 0.12120 0.12373 0.12423 Alpha virt. eigenvalues -- 0.13287 0.13734 0.14587 0.14795 0.15065 Alpha virt. eigenvalues -- 0.15190 0.15913 0.16402 0.16963 0.17311 Alpha virt. eigenvalues -- 0.17459 0.19409 0.19821 0.19966 0.20741 Alpha virt. eigenvalues -- 0.21269 0.21651 0.22087 0.22408 0.22649 Alpha virt. eigenvalues -- 0.23159 0.23959 0.24553 0.25110 0.25638 Alpha virt. eigenvalues -- 0.25749 0.26550 0.27141 0.27400 0.28167 Alpha virt. eigenvalues -- 0.28456 0.28957 0.29590 0.30078 0.30678 Alpha virt. eigenvalues -- 0.31451 0.32190 0.32559 0.33118 0.33171 Alpha virt. eigenvalues -- 0.33877 0.34302 0.34440 0.34903 0.35303 Alpha virt. eigenvalues -- 0.35789 0.36589 0.36849 0.37680 0.38208 Alpha virt. eigenvalues -- 0.38536 0.39009 0.39623 0.39859 0.40369 Alpha virt. eigenvalues -- 0.40394 0.40568 0.40961 0.41437 0.42059 Alpha virt. eigenvalues -- 0.43020 0.43380 0.43794 0.44529 0.44916 Alpha virt. eigenvalues -- 0.45236 0.45562 0.45919 0.45992 0.46521 Alpha virt. eigenvalues -- 0.47780 0.47851 0.48574 0.48826 0.49818 Alpha virt. eigenvalues -- 0.49999 0.50507 0.50856 0.51484 0.51878 Alpha virt. eigenvalues -- 0.52704 0.53238 0.53900 0.54585 0.55281 Alpha virt. eigenvalues -- 0.55705 0.56123 0.56474 0.57313 0.57673 Alpha virt. eigenvalues -- 0.58549 0.59057 0.59547 0.60337 0.61100 Alpha virt. eigenvalues -- 0.61587 0.63231 0.63525 0.63895 0.64811 Alpha virt. eigenvalues -- 0.65354 0.66262 0.67182 0.67859 0.69433 Alpha virt. eigenvalues -- 0.69815 0.70712 0.71982 0.72811 0.73007 Alpha virt. eigenvalues -- 0.73608 0.74192 0.74894 0.75836 0.75961 Alpha virt. eigenvalues -- 0.77296 0.77402 0.77770 0.78122 0.78596 Alpha virt. eigenvalues -- 0.79649 0.80051 0.81659 0.82700 0.83338 Alpha virt. eigenvalues -- 0.83605 0.84315 0.85017 0.86051 0.86378 Alpha virt. eigenvalues -- 0.86599 0.87052 0.87874 0.87968 0.89235 Alpha virt. eigenvalues -- 0.89339 0.90522 0.91241 0.91727 0.91907 Alpha virt. eigenvalues -- 0.92385 0.93025 0.93114 0.93723 0.94900 Alpha virt. eigenvalues -- 0.95095 0.96057 0.96536 0.97032 0.98326 Alpha virt. eigenvalues -- 0.98653 0.99256 1.00055 1.00732 1.01056 Alpha virt. eigenvalues -- 1.01613 1.02076 1.02425 1.03292 1.04426 Alpha virt. eigenvalues -- 1.05151 1.05599 1.06203 1.06505 1.07401 Alpha virt. eigenvalues -- 1.07868 1.09368 1.09874 1.10367 1.10816 Alpha virt. eigenvalues -- 1.10970 1.11695 1.11946 1.12961 1.13621 Alpha virt. eigenvalues -- 1.14239 1.14931 1.15245 1.16617 1.16971 Alpha virt. eigenvalues -- 1.17408 1.18814 1.19471 1.20555 1.21138 Alpha virt. eigenvalues -- 1.21538 1.22783 1.23074 1.23752 1.24386 Alpha virt. eigenvalues -- 1.26240 1.26628 1.27326 1.27423 1.28221 Alpha virt. eigenvalues -- 1.28343 1.29073 1.29976 1.31658 1.32105 Alpha virt. eigenvalues -- 1.33495 1.34079 1.34453 1.35604 1.36376 Alpha virt. eigenvalues -- 1.37183 1.38148 1.39211 1.39836 1.40554 Alpha virt. eigenvalues -- 1.41241 1.42426 1.43171 1.44046 1.44619 Alpha virt. eigenvalues -- 1.45557 1.45968 1.47419 1.48082 1.49538 Alpha virt. eigenvalues -- 1.50193 1.50602 1.51356 1.51445 1.52756 Alpha virt. eigenvalues -- 1.54602 1.54732 1.55682 1.56092 1.56574 Alpha virt. eigenvalues -- 1.57475 1.57699 1.57928 1.58945 1.59067 Alpha virt. eigenvalues -- 1.59515 1.59790 1.61907 1.62243 1.62450 Alpha virt. eigenvalues -- 1.63929 1.64124 1.64996 1.66082 1.66626 Alpha virt. eigenvalues -- 1.67657 1.68495 1.69550 1.69613 1.70119 Alpha virt. eigenvalues -- 1.72386 1.72780 1.73742 1.74117 1.75511 Alpha virt. eigenvalues -- 1.75900 1.76580 1.76849 1.77939 1.78598 Alpha virt. eigenvalues -- 1.79930 1.80486 1.81324 1.82115 1.82787 Alpha virt. eigenvalues -- 1.84406 1.86361 1.86639 1.87139 1.88457 Alpha virt. eigenvalues -- 1.89572 1.90048 1.90468 1.91137 1.92152 Alpha virt. eigenvalues -- 1.93621 1.95033 1.95604 1.96791 1.98348 Alpha virt. eigenvalues -- 1.99527 2.00767 2.01971 2.03007 2.03776 Alpha virt. eigenvalues -- 2.05007 2.05480 2.06522 2.08612 2.09854 Alpha virt. eigenvalues -- 2.10575 2.11381 2.11525 2.12980 2.13625 Alpha virt. eigenvalues -- 2.14641 2.16217 2.17874 2.18010 2.19002 Alpha virt. eigenvalues -- 2.19646 2.20783 2.22198 2.22905 2.24024 Alpha virt. eigenvalues -- 2.24803 2.25259 2.27095 2.29036 2.29484 Alpha virt. eigenvalues -- 2.29899 2.32815 2.33754 2.34455 2.35087 Alpha virt. eigenvalues -- 2.36548 2.36987 2.41109 2.41652 2.43313 Alpha virt. eigenvalues -- 2.45652 2.46523 2.47651 2.48129 2.49700 Alpha virt. eigenvalues -- 2.51295 2.51622 2.53854 2.56532 2.56842 Alpha virt. eigenvalues -- 2.59678 2.61621 2.63687 2.66380 2.67873 Alpha virt. eigenvalues -- 2.68899 2.69363 2.71376 2.73137 2.74772 Alpha virt. eigenvalues -- 2.76959 2.78247 2.80153 2.80643 2.83963 Alpha virt. eigenvalues -- 2.84685 2.86499 2.87554 2.87737 2.91890 Alpha virt. eigenvalues -- 2.93146 2.93332 2.96764 2.98400 2.99457 Alpha virt. eigenvalues -- 2.99849 3.04166 3.04808 3.06428 3.09744 Alpha virt. eigenvalues -- 3.11449 3.12658 3.14818 3.16044 3.17634 Alpha virt. eigenvalues -- 3.19234 3.20208 3.21861 3.23356 3.24564 Alpha virt. eigenvalues -- 3.25774 3.27180 3.28672 3.30151 3.31841 Alpha virt. eigenvalues -- 3.32884 3.35299 3.36384 3.37490 3.38858 Alpha virt. eigenvalues -- 3.40551 3.42630 3.43139 3.43933 3.45271 Alpha virt. eigenvalues -- 3.45999 3.47311 3.47769 3.49807 3.51050 Alpha virt. eigenvalues -- 3.51733 3.53517 3.54755 3.56194 3.58396 Alpha virt. eigenvalues -- 3.60660 3.61342 3.63459 3.64350 3.65393 Alpha virt. eigenvalues -- 3.65959 3.68782 3.70381 3.71604 3.72512 Alpha virt. eigenvalues -- 3.73566 3.73638 3.75325 3.76078 3.77205 Alpha virt. eigenvalues -- 3.79689 3.80106 3.81712 3.82739 3.83677 Alpha virt. eigenvalues -- 3.84570 3.85747 3.89099 3.89130 3.91937 Alpha virt. eigenvalues -- 3.92586 3.94851 3.95852 3.96141 3.98501 Alpha virt. eigenvalues -- 3.99114 4.00227 4.01423 4.03583 4.04692 Alpha virt. eigenvalues -- 4.05468 4.07155 4.08019 4.08843 4.10505 Alpha virt. eigenvalues -- 4.11903 4.14326 4.14751 4.15145 4.17243 Alpha virt. eigenvalues -- 4.17335 4.18978 4.20582 4.22198 4.22408 Alpha virt. eigenvalues -- 4.23190 4.25696 4.26192 4.28564 4.31350 Alpha virt. eigenvalues -- 4.31744 4.34496 4.36507 4.37169 4.39485 Alpha virt. eigenvalues -- 4.40152 4.41225 4.42727 4.43181 4.45765 Alpha virt. eigenvalues -- 4.46065 4.48368 4.49888 4.50995 4.53579 Alpha virt. eigenvalues -- 4.55121 4.55831 4.56421 4.58438 4.59318 Alpha virt. eigenvalues -- 4.61232 4.63669 4.63703 4.66252 4.66552 Alpha virt. eigenvalues -- 4.68541 4.70563 4.70910 4.73032 4.73452 Alpha virt. eigenvalues -- 4.75078 4.77765 4.78925 4.79517 4.81601 Alpha virt. eigenvalues -- 4.83377 4.85849 4.87054 4.88520 4.89013 Alpha virt. eigenvalues -- 4.93143 4.93744 4.95748 4.97104 4.98260 Alpha virt. eigenvalues -- 4.99548 5.00958 5.02738 5.04182 5.04799 Alpha virt. eigenvalues -- 5.07626 5.09333 5.10172 5.12295 5.13818 Alpha virt. eigenvalues -- 5.16607 5.16901 5.17287 5.18865 5.20882 Alpha virt. eigenvalues -- 5.22281 5.23317 5.24225 5.25530 5.27112 Alpha virt. eigenvalues -- 5.30130 5.31495 5.32319 5.35506 5.38788 Alpha virt. eigenvalues -- 5.39422 5.42605 5.46572 5.48365 5.49790 Alpha virt. eigenvalues -- 5.55260 5.57104 5.57770 5.60729 5.64046 Alpha virt. eigenvalues -- 5.69575 5.70356 5.75804 5.79773 5.81228 Alpha virt. eigenvalues -- 5.85259 5.88037 5.92455 5.93081 5.96254 Alpha virt. eigenvalues -- 5.96591 6.01033 6.01818 6.07737 6.13865 Alpha virt. eigenvalues -- 6.16029 6.27031 6.29823 6.32949 6.34441 Alpha virt. eigenvalues -- 6.36187 6.39484 6.48378 6.49393 6.50872 Alpha virt. eigenvalues -- 6.52228 6.52393 6.53573 6.55987 6.57724 Alpha virt. eigenvalues -- 6.59293 6.61641 6.65658 6.70589 6.74790 Alpha virt. eigenvalues -- 6.75885 6.77591 6.80476 6.81586 6.85651 Alpha virt. eigenvalues -- 6.88637 6.90428 6.92932 6.93442 6.95486 Alpha virt. eigenvalues -- 6.98865 6.99815 7.00821 7.03046 7.04500 Alpha virt. eigenvalues -- 7.08774 7.08973 7.11242 7.17115 7.20425 Alpha virt. eigenvalues -- 7.22460 7.25233 7.31221 7.40240 7.42075 Alpha virt. eigenvalues -- 7.50905 7.54456 7.62409 7.71765 7.74950 Alpha virt. eigenvalues -- 7.81105 7.92310 8.11130 8.16810 8.29734 Alpha virt. eigenvalues -- 8.38788 14.62547 14.75331 15.30742 15.67108 Alpha virt. eigenvalues -- 16.20398 16.87582 17.42878 18.11422 19.13862 Beta occ. eigenvalues -- -19.33176 -19.32828 -19.29899 -19.28531 -10.35588 Beta occ. eigenvalues -- -10.34575 -10.29911 -10.29359 -10.28640 -1.23513 Beta occ. eigenvalues -- -1.19615 -1.04163 -0.99506 -0.87744 -0.84578 Beta occ. eigenvalues -- -0.78097 -0.70410 -0.66138 -0.64195 -0.60319 Beta occ. eigenvalues -- -0.58980 -0.57773 -0.54081 -0.51409 -0.50374 Beta occ. eigenvalues -- -0.48927 -0.48656 -0.48457 -0.47882 -0.46660 Beta occ. eigenvalues -- -0.44625 -0.43689 -0.42520 -0.37034 -0.36147 Beta occ. eigenvalues -- -0.34278 Beta virt. eigenvalues -- -0.00323 0.02784 0.03189 0.03914 0.04095 Beta virt. eigenvalues -- 0.05527 0.05611 0.06079 0.06348 0.06842 Beta virt. eigenvalues -- 0.07252 0.07511 0.08583 0.10306 0.10575 Beta virt. eigenvalues -- 0.11626 0.11670 0.11946 0.12286 0.12552 Beta virt. eigenvalues -- 0.12825 0.13473 0.13823 0.14698 0.14877 Beta virt. eigenvalues -- 0.15218 0.15342 0.16006 0.16509 0.17104 Beta virt. eigenvalues -- 0.17594 0.17785 0.19504 0.20004 0.20070 Beta virt. eigenvalues -- 0.20870 0.21399 0.21746 0.22352 0.22533 Beta virt. eigenvalues -- 0.22765 0.23375 0.24238 0.24683 0.25183 Beta virt. eigenvalues -- 0.25701 0.25788 0.26666 0.27252 0.27550 Beta virt. eigenvalues -- 0.28227 0.28608 0.29257 0.29735 0.30280 Beta virt. eigenvalues -- 0.30849 0.31641 0.32376 0.32625 0.33141 Beta virt. eigenvalues -- 0.33321 0.33991 0.34425 0.34638 0.35077 Beta virt. eigenvalues -- 0.35536 0.36026 0.36723 0.37110 0.37715 Beta virt. eigenvalues -- 0.38271 0.38629 0.39140 0.39762 0.39972 Beta virt. eigenvalues -- 0.40464 0.40541 0.40682 0.41054 0.41486 Beta virt. eigenvalues -- 0.42201 0.43455 0.43528 0.43973 0.44653 Beta virt. eigenvalues -- 0.44975 0.45378 0.45784 0.45972 0.46007 Beta virt. eigenvalues -- 0.46643 0.47915 0.47984 0.48540 0.48938 Beta virt. eigenvalues -- 0.49933 0.50131 0.50591 0.50927 0.51660 Beta virt. eigenvalues -- 0.51916 0.52696 0.53302 0.53910 0.54576 Beta virt. eigenvalues -- 0.55384 0.55783 0.56247 0.56557 0.57498 Beta virt. eigenvalues -- 0.57717 0.58700 0.59178 0.59710 0.60329 Beta virt. eigenvalues -- 0.61118 0.61720 0.63239 0.63661 0.64048 Beta virt. eigenvalues -- 0.64782 0.65349 0.66467 0.67267 0.67927 Beta virt. eigenvalues -- 0.69537 0.69947 0.70780 0.71991 0.72842 Beta virt. eigenvalues -- 0.73041 0.73662 0.74207 0.74928 0.75840 Beta virt. eigenvalues -- 0.76110 0.77318 0.77543 0.77930 0.78204 Beta virt. eigenvalues -- 0.78599 0.79731 0.80071 0.81764 0.82859 Beta virt. eigenvalues -- 0.83309 0.83734 0.84457 0.85052 0.86117 Beta virt. eigenvalues -- 0.86420 0.86719 0.87061 0.87923 0.88046 Beta virt. eigenvalues -- 0.89224 0.89460 0.90591 0.91240 0.91880 Beta virt. eigenvalues -- 0.91948 0.92457 0.93060 0.93318 0.93847 Beta virt. eigenvalues -- 0.94929 0.95293 0.96069 0.96627 0.97054 Beta virt. eigenvalues -- 0.98357 0.98699 0.99323 1.00022 1.00802 Beta virt. eigenvalues -- 1.01148 1.01748 1.02052 1.02517 1.03360 Beta virt. eigenvalues -- 1.04419 1.05156 1.05623 1.06285 1.06589 Beta virt. eigenvalues -- 1.07448 1.07910 1.09364 1.09913 1.10487 Beta virt. eigenvalues -- 1.10872 1.11058 1.11719 1.11968 1.13052 Beta virt. eigenvalues -- 1.13660 1.14199 1.15156 1.15318 1.16621 Beta virt. eigenvalues -- 1.17026 1.17436 1.18913 1.19483 1.20724 Beta virt. eigenvalues -- 1.21076 1.21612 1.22783 1.23018 1.23852 Beta virt. eigenvalues -- 1.24428 1.26384 1.26702 1.27382 1.27417 Beta virt. eigenvalues -- 1.28216 1.28364 1.29118 1.30081 1.31646 Beta virt. eigenvalues -- 1.32161 1.33499 1.34114 1.34490 1.35635 Beta virt. eigenvalues -- 1.36371 1.37158 1.38224 1.39228 1.39816 Beta virt. eigenvalues -- 1.40771 1.41220 1.42533 1.43217 1.44112 Beta virt. eigenvalues -- 1.44639 1.45645 1.45968 1.47639 1.48091 Beta virt. eigenvalues -- 1.49523 1.50327 1.50666 1.51449 1.51840 Beta virt. eigenvalues -- 1.52854 1.54666 1.54791 1.55822 1.56223 Beta virt. eigenvalues -- 1.56631 1.57579 1.57776 1.57995 1.59074 Beta virt. eigenvalues -- 1.59300 1.59572 1.59955 1.61977 1.62255 Beta virt. eigenvalues -- 1.62588 1.64010 1.64246 1.65347 1.66291 Beta virt. eigenvalues -- 1.66700 1.67902 1.68548 1.69565 1.69964 Beta virt. eigenvalues -- 1.70218 1.72595 1.72833 1.73899 1.74269 Beta virt. eigenvalues -- 1.75576 1.76027 1.76692 1.77025 1.78250 Beta virt. eigenvalues -- 1.78748 1.80177 1.80599 1.81381 1.82229 Beta virt. eigenvalues -- 1.83037 1.84568 1.86579 1.86812 1.87229 Beta virt. eigenvalues -- 1.88651 1.89725 1.90127 1.90640 1.91245 Beta virt. eigenvalues -- 1.92328 1.93803 1.95221 1.95816 1.96909 Beta virt. eigenvalues -- 1.98568 1.99668 2.01055 2.02129 2.03104 Beta virt. eigenvalues -- 2.04006 2.05074 2.05624 2.06663 2.08615 Beta virt. eigenvalues -- 2.09969 2.10983 2.11517 2.11654 2.13128 Beta virt. eigenvalues -- 2.14030 2.14722 2.16450 2.17923 2.18214 Beta virt. eigenvalues -- 2.19292 2.19842 2.20903 2.22394 2.23127 Beta virt. eigenvalues -- 2.24092 2.24982 2.25349 2.27247 2.29147 Beta virt. eigenvalues -- 2.29586 2.30059 2.32932 2.33928 2.34774 Beta virt. eigenvalues -- 2.35246 2.36616 2.37064 2.41343 2.41756 Beta virt. eigenvalues -- 2.43380 2.45733 2.46678 2.47788 2.48521 Beta virt. eigenvalues -- 2.49872 2.51373 2.51722 2.53939 2.56649 Beta virt. eigenvalues -- 2.56999 2.60144 2.61774 2.63812 2.66557 Beta virt. eigenvalues -- 2.67960 2.69148 2.69445 2.71496 2.73223 Beta virt. eigenvalues -- 2.74824 2.77168 2.78345 2.80404 2.80897 Beta virt. eigenvalues -- 2.84048 2.84828 2.86596 2.87906 2.88179 Beta virt. eigenvalues -- 2.92033 2.93213 2.93615 2.97146 2.98871 Beta virt. eigenvalues -- 2.99654 3.00218 3.04377 3.05095 3.06786 Beta virt. eigenvalues -- 3.10002 3.11819 3.13358 3.15118 3.16626 Beta virt. eigenvalues -- 3.18293 3.19704 3.20380 3.22159 3.23767 Beta virt. eigenvalues -- 3.25165 3.26282 3.27445 3.29085 3.30468 Beta virt. eigenvalues -- 3.32081 3.33232 3.35787 3.36926 3.37806 Beta virt. eigenvalues -- 3.39383 3.41160 3.43056 3.43454 3.44285 Beta virt. eigenvalues -- 3.45486 3.46417 3.47853 3.48211 3.50161 Beta virt. eigenvalues -- 3.51462 3.52117 3.53885 3.55377 3.56607 Beta virt. eigenvalues -- 3.58870 3.61165 3.62172 3.64042 3.64506 Beta virt. eigenvalues -- 3.65762 3.66338 3.69433 3.70726 3.72580 Beta virt. eigenvalues -- 3.72980 3.73849 3.74192 3.75928 3.76878 Beta virt. eigenvalues -- 3.77694 3.79992 3.80867 3.82269 3.83509 Beta virt. eigenvalues -- 3.84221 3.84862 3.86648 3.89349 3.89675 Beta virt. eigenvalues -- 3.92074 3.93079 3.95131 3.96185 3.96697 Beta virt. eigenvalues -- 3.98760 3.99416 4.00529 4.02113 4.03878 Beta virt. eigenvalues -- 4.04972 4.05599 4.07368 4.08449 4.09211 Beta virt. eigenvalues -- 4.10794 4.12224 4.14758 4.15086 4.15451 Beta virt. eigenvalues -- 4.17532 4.17718 4.19160 4.21090 4.22568 Beta virt. eigenvalues -- 4.22757 4.23303 4.26127 4.26609 4.28817 Beta virt. eigenvalues -- 4.31683 4.31959 4.34727 4.37015 4.37515 Beta virt. eigenvalues -- 4.39730 4.40319 4.41307 4.42951 4.43694 Beta virt. eigenvalues -- 4.46151 4.46497 4.48656 4.50176 4.51279 Beta virt. eigenvalues -- 4.53729 4.55407 4.56098 4.56682 4.58803 Beta virt. eigenvalues -- 4.59520 4.61752 4.63788 4.63991 4.66393 Beta virt. eigenvalues -- 4.66988 4.68945 4.70794 4.71344 4.73181 Beta virt. eigenvalues -- 4.73654 4.75279 4.77927 4.79061 4.79688 Beta virt. eigenvalues -- 4.81834 4.83695 4.86052 4.87357 4.88663 Beta virt. eigenvalues -- 4.89248 4.93425 4.94029 4.96025 4.97355 Beta virt. eigenvalues -- 4.98433 4.99932 5.01204 5.02983 5.04808 Beta virt. eigenvalues -- 5.05030 5.07866 5.09494 5.10722 5.12599 Beta virt. eigenvalues -- 5.13912 5.16686 5.17013 5.17561 5.19067 Beta virt. eigenvalues -- 5.21031 5.22473 5.23517 5.24497 5.25652 Beta virt. eigenvalues -- 5.27302 5.30549 5.31650 5.32542 5.35713 Beta virt. eigenvalues -- 5.39123 5.39585 5.42771 5.46927 5.48703 Beta virt. eigenvalues -- 5.49840 5.55512 5.57185 5.57887 5.60998 Beta virt. eigenvalues -- 5.64106 5.69795 5.70493 5.76310 5.79999 Beta virt. eigenvalues -- 5.81306 5.85616 5.88288 5.92491 5.93357 Beta virt. eigenvalues -- 5.96473 5.96809 6.01248 6.02130 6.07895 Beta virt. eigenvalues -- 6.13912 6.16122 6.27268 6.30176 6.33029 Beta virt. eigenvalues -- 6.34499 6.36237 6.39581 6.48572 6.49461 Beta virt. eigenvalues -- 6.50979 6.52275 6.52477 6.53641 6.56060 Beta virt. eigenvalues -- 6.57822 6.59357 6.61704 6.65765 6.70692 Beta virt. eigenvalues -- 6.74896 6.76003 6.77691 6.80565 6.81605 Beta virt. eigenvalues -- 6.85719 6.88686 6.90474 6.92986 6.93508 Beta virt. eigenvalues -- 6.95620 6.98945 6.99860 7.00915 7.03201 Beta virt. eigenvalues -- 7.04607 7.08877 7.09009 7.11361 7.17192 Beta virt. eigenvalues -- 7.20564 7.22515 7.25385 7.31281 7.40428 Beta virt. eigenvalues -- 7.42404 7.50924 7.54488 7.62528 7.71954 Beta virt. eigenvalues -- 7.75033 7.81335 7.92314 8.11160 8.16976 Beta virt. eigenvalues -- 8.29776 8.38903 14.62914 14.75345 15.30850 Beta virt. eigenvalues -- 15.67120 16.21812 16.87627 17.42893 18.11489 Beta virt. eigenvalues -- 19.14221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.351164 0.314570 -0.003952 -0.026077 0.000223 0.017218 2 C 0.314570 6.094716 0.420336 0.451144 -0.184491 -0.152515 3 H -0.003952 0.420336 0.402312 -0.003994 -0.012758 -0.003607 4 H -0.026077 0.451144 -0.003994 0.414553 -0.056057 -0.043742 5 C 0.000223 -0.184491 -0.012758 -0.056057 5.736549 0.371090 6 H 0.017218 -0.152515 -0.003607 -0.043742 0.371090 0.670591 7 C 0.001181 0.086799 -0.027047 0.016327 -0.122440 -0.113906 8 H 0.019869 -0.021805 -0.024807 -0.007905 -0.166397 0.015567 9 C -0.026947 0.014548 0.000300 0.010523 0.134128 -0.042269 10 H 0.007748 -0.002551 0.001036 -0.001851 -0.049826 -0.006057 11 C -0.000129 -0.003412 0.003054 -0.002205 -0.022110 0.013176 12 H -0.000466 -0.001937 -0.000026 -0.000070 0.002470 0.000635 13 H -0.000813 -0.000822 0.000704 0.000005 0.002235 0.001416 14 H 0.000149 0.000794 0.000261 -0.000064 0.004889 -0.000692 15 O 0.002107 0.028868 0.003595 0.015519 -0.152615 -0.117806 16 O -0.000879 -0.011915 -0.002442 0.000168 -0.073420 0.020150 17 H 0.000960 0.003645 -0.000101 -0.001925 -0.003776 0.009279 18 O 0.002607 -0.010181 0.002391 -0.003845 0.066216 0.054855 19 O -0.000886 0.002509 0.000494 0.000360 0.004692 -0.005828 20 H -0.000314 0.000800 -0.000795 0.000450 0.017058 -0.003283 7 8 9 10 11 12 1 H 0.001181 0.019869 -0.026947 0.007748 -0.000129 -0.000466 2 C 0.086799 -0.021805 0.014548 -0.002551 -0.003412 -0.001937 3 H -0.027047 -0.024807 0.000300 0.001036 0.003054 -0.000026 4 H 0.016327 -0.007905 0.010523 -0.001851 -0.002205 -0.000070 5 C -0.122440 -0.166397 0.134128 -0.049826 -0.022110 0.002470 6 H -0.113906 0.015567 -0.042269 -0.006057 0.013176 0.000635 7 C 5.618513 0.408378 -0.345021 -0.033561 0.004034 -0.002497 8 H 0.408378 0.725657 -0.274096 0.035270 -0.004317 -0.008672 9 C -0.345021 -0.274096 7.043259 0.183215 -0.059773 -0.009920 10 H -0.033561 0.035270 0.183215 0.539389 -0.055824 -0.006660 11 C 0.004034 -0.004317 -0.059773 -0.055824 5.917819 0.380133 12 H -0.002497 -0.008672 -0.009920 -0.006660 0.380133 0.335558 13 H -0.010334 -0.003422 0.026240 -0.000344 0.379171 0.010902 14 H -0.008707 -0.002741 -0.033042 -0.019050 0.410795 -0.000404 15 O 0.041514 0.039946 0.014857 0.006939 -0.002116 -0.000164 16 O 0.043489 -0.011085 -0.015569 -0.001115 0.000186 -0.000077 17 H -0.007499 0.000890 0.002563 -0.000261 -0.000075 0.000028 18 O -0.121271 -0.075421 0.009916 -0.015023 0.007806 0.009304 19 O -0.083620 0.017924 -0.016195 0.002229 0.010660 -0.001165 20 H -0.022783 0.005867 0.005742 0.000933 -0.003169 -0.000360 13 14 15 16 17 18 1 H -0.000813 0.000149 0.002107 -0.000879 0.000960 0.002607 2 C -0.000822 0.000794 0.028868 -0.011915 0.003645 -0.010181 3 H 0.000704 0.000261 0.003595 -0.002442 -0.000101 0.002391 4 H 0.000005 -0.000064 0.015519 0.000168 -0.001925 -0.003845 5 C 0.002235 0.004889 -0.152615 -0.073420 -0.003776 0.066216 6 H 0.001416 -0.000692 -0.117806 0.020150 0.009279 0.054855 7 C -0.010334 -0.008707 0.041514 0.043489 -0.007499 -0.121271 8 H -0.003422 -0.002741 0.039946 -0.011085 0.000890 -0.075421 9 C 0.026240 -0.033042 0.014857 -0.015569 0.002563 0.009916 10 H -0.000344 -0.019050 0.006939 -0.001115 -0.000261 -0.015023 11 C 0.379171 0.410795 -0.002116 0.000186 -0.000075 0.007806 12 H 0.010902 -0.000404 -0.000164 -0.000077 0.000028 0.009304 13 H 0.359008 -0.014110 -0.000446 -0.000075 0.000021 -0.007746 14 H -0.014110 0.394603 -0.000436 0.000115 -0.000014 0.002493 15 O -0.000446 -0.000436 8.767972 -0.135201 0.021868 0.001025 16 O -0.000075 0.000115 -0.135201 8.352438 0.159538 -0.013527 17 H 0.000021 -0.000014 0.021868 0.159538 0.671729 0.003790 18 O -0.007746 0.002493 0.001025 -0.013527 0.003790 8.702412 19 O 0.000782 -0.000526 -0.011768 -0.025502 0.001113 -0.162940 20 H -0.000590 0.000037 0.001031 -0.011075 -0.007082 0.017374 19 20 1 H -0.000886 -0.000314 2 C 0.002509 0.000800 3 H 0.000494 -0.000795 4 H 0.000360 0.000450 5 C 0.004692 0.017058 6 H -0.005828 -0.003283 7 C -0.083620 -0.022783 8 H 0.017924 0.005867 9 C -0.016195 0.005742 10 H 0.002229 0.000933 11 C 0.010660 -0.003169 12 H -0.001165 -0.000360 13 H 0.000782 -0.000590 14 H -0.000526 0.000037 15 O -0.011768 0.001031 16 O -0.025502 -0.011075 17 H 0.001113 -0.007082 18 O -0.162940 0.017374 19 O 8.542163 0.173402 20 H 0.173402 0.518615 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000041 0.006407 -0.000333 -0.001391 -0.001016 -0.001729 2 C 0.006407 0.026117 0.002564 -0.004398 -0.009774 0.001202 3 H -0.000333 0.002564 -0.002571 0.000838 -0.001006 -0.001005 4 H -0.001391 -0.004398 0.000838 0.003970 -0.001215 0.001168 5 C -0.001016 -0.009774 -0.001006 -0.001215 0.010020 0.001300 6 H -0.001729 0.001202 -0.001005 0.001168 0.001300 -0.006866 7 C 0.002562 0.009550 -0.000052 -0.001842 0.001107 -0.002954 8 H 0.000726 0.004002 -0.000256 -0.000752 0.001889 0.000934 9 C -0.005992 -0.010647 0.000376 0.006159 -0.017323 0.004264 10 H -0.001667 -0.005322 -0.000269 0.000057 0.007990 0.001487 11 C 0.000392 0.000429 -0.000262 -0.000345 -0.001860 -0.001372 12 H -0.000302 -0.000154 -0.000015 0.000031 -0.000596 0.000018 13 H -0.000181 -0.000632 -0.000077 0.000005 0.000208 0.000031 14 H 0.000459 0.000467 0.000020 -0.000052 0.000017 -0.000143 15 O -0.000702 -0.001896 -0.000061 0.000807 0.002599 0.000928 16 O 0.000036 0.000366 0.000106 0.000104 -0.001299 0.000235 17 H 0.000040 0.000063 0.000014 -0.000069 0.000172 0.000012 18 O -0.000612 -0.001724 -0.000165 0.000150 0.007454 -0.000727 19 O 0.000283 0.001133 0.000129 -0.000059 -0.002216 0.000017 20 H 0.000023 -0.000124 0.000012 -0.000039 0.000338 0.000165 7 8 9 10 11 12 1 H 0.002562 0.000726 -0.005992 -0.001667 0.000392 -0.000302 2 C 0.009550 0.004002 -0.010647 -0.005322 0.000429 -0.000154 3 H -0.000052 -0.000256 0.000376 -0.000269 -0.000262 -0.000015 4 H -0.001842 -0.000752 0.006159 0.000057 -0.000345 0.000031 5 C 0.001107 0.001889 -0.017323 0.007990 -0.001860 -0.000596 6 H -0.002954 0.000934 0.004264 0.001487 -0.001372 0.000018 7 C -0.058271 0.028066 -0.061879 0.012116 0.020382 -0.000239 8 H 0.028066 0.039674 -0.047054 0.000521 0.005796 -0.000291 9 C -0.061879 -0.047054 1.359759 -0.059961 -0.076793 -0.006087 10 H 0.012116 0.000521 -0.059961 -0.071393 0.007489 0.000675 11 C 0.020382 0.005796 -0.076793 0.007489 -0.040031 0.017702 12 H -0.000239 -0.000291 -0.006087 0.000675 0.017702 0.037801 13 H 0.000891 0.000796 -0.008123 0.000817 0.000545 0.002463 14 H 0.002749 0.000197 -0.002402 -0.000200 0.007761 -0.005460 15 O -0.002304 -0.003684 0.003203 -0.000303 -0.000101 0.000077 16 O 0.000156 -0.000428 0.000572 -0.000068 -0.000015 -0.000002 17 H 0.000061 0.000101 -0.000101 -0.000036 0.000006 -0.000002 18 O -0.016182 -0.018293 -0.001908 0.000164 0.003034 -0.000005 19 O 0.004446 0.004524 0.000962 -0.000400 -0.000081 -0.000294 20 H -0.000596 -0.000565 -0.000062 -0.000016 0.000104 -0.000021 13 14 15 16 17 18 1 H -0.000181 0.000459 -0.000702 0.000036 0.000040 -0.000612 2 C -0.000632 0.000467 -0.001896 0.000366 0.000063 -0.001724 3 H -0.000077 0.000020 -0.000061 0.000106 0.000014 -0.000165 4 H 0.000005 -0.000052 0.000807 0.000104 -0.000069 0.000150 5 C 0.000208 0.000017 0.002599 -0.001299 0.000172 0.007454 6 H 0.000031 -0.000143 0.000928 0.000235 0.000012 -0.000727 7 C 0.000891 0.002749 -0.002304 0.000156 0.000061 -0.016182 8 H 0.000796 0.000197 -0.003684 -0.000428 0.000101 -0.018293 9 C -0.008123 -0.002402 0.003203 0.000572 -0.000101 -0.001908 10 H 0.000817 -0.000200 -0.000303 -0.000068 -0.000036 0.000164 11 C 0.000545 0.007761 -0.000101 -0.000015 0.000006 0.003034 12 H 0.002463 -0.005460 0.000077 -0.000002 -0.000002 -0.000005 13 H -0.002712 0.002531 0.000027 0.000008 -0.000002 0.001214 14 H 0.002531 0.011847 -0.000051 -0.000004 0.000002 -0.000448 15 O 0.000027 -0.000051 0.001668 -0.000607 -0.000116 0.002105 16 O 0.000008 -0.000004 -0.000607 0.001411 -0.000414 -0.000400 17 H -0.000002 0.000002 -0.000116 -0.000414 0.000254 0.000055 18 O 0.001214 -0.000448 0.002105 -0.000400 0.000055 0.073090 19 O -0.000279 0.000152 -0.001486 0.000484 -0.000009 -0.009328 20 H 0.000009 0.000013 0.000204 -0.000211 0.000008 0.000855 19 20 1 H 0.000283 0.000023 2 C 0.001133 -0.000124 3 H 0.000129 0.000012 4 H -0.000059 -0.000039 5 C -0.002216 0.000338 6 H 0.000017 0.000165 7 C 0.004446 -0.000596 8 H 0.004524 -0.000565 9 C 0.000962 -0.000062 10 H -0.000400 -0.000016 11 C -0.000081 0.000104 12 H -0.000294 -0.000021 13 H -0.000279 0.000009 14 H 0.000152 0.000013 15 O -0.001486 0.000204 16 O 0.000484 -0.000211 17 H -0.000009 0.000008 18 O -0.009328 0.000855 19 O 0.027913 0.000489 20 H 0.000489 -0.000596 Mulliken charges and spin densities: 1 2 1 H 0.342669 -0.002957 2 C -1.029101 0.017631 3 H 0.245047 -0.002014 4 H 0.238686 0.003127 5 C 0.504340 -0.003212 6 H 0.315728 -0.003035 7 C 0.678450 -0.062233 8 H 0.331298 0.015903 9 C -0.622458 1.076961 10 H 0.415364 -0.108319 11 C -0.973705 -0.057223 12 H 0.293387 0.045298 13 H 0.258219 -0.002462 14 H 0.265650 0.017455 15 O -0.524689 0.000307 16 O -0.274204 0.000033 17 H 0.145306 0.000041 18 O -0.470233 0.038328 19 O -0.447898 0.026377 20 H 0.308143 -0.000008 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.202699 0.015787 5 C 0.820068 -0.006247 7 C 1.009748 -0.046330 9 C -0.207093 0.968642 11 C -0.156448 0.003069 15 O -0.524689 0.000307 16 O -0.128898 0.000074 18 O -0.470233 0.038328 19 O -0.139755 0.026369 Electronic spatial extent (au): = 1404.3348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9629 Y= 2.9956 Z= -0.5523 Tot= 3.1946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0413 YY= -58.6728 ZZ= -55.6226 XY= 2.6819 XZ= 1.4829 YZ= -0.3397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.4042 YY= -6.2272 ZZ= -3.1770 XY= 2.6819 XZ= 1.4829 YZ= -0.3397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.4155 YYY= 1.8365 ZZZ= 0.6228 XYY= -12.1473 XXY= -14.0411 XXZ= -6.8737 XZZ= -3.8595 YZZ= -0.4671 YYZ= -3.1312 XYZ= -0.4723 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -844.6170 YYYY= -636.3961 ZZZZ= -133.5795 XXXY= 31.3679 XXXZ= 19.3244 YYYX= 7.5836 YYYZ= 4.4056 ZZZX= 3.7532 ZZZY= -1.0425 XXYY= -263.1224 XXZZ= -196.2370 YYZZ= -127.6850 XXYZ= -4.9269 YYXZ= -1.4865 ZZXY= 1.5890 N-N= 5.019839734820D+02 E-N=-2.171329943219D+03 KE= 4.946515548179D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00120 5.35959 1.91243 1.78777 2 C(13) 0.00621 6.97780 2.48985 2.32754 3 H(1) -0.00002 -0.08802 -0.03141 -0.02936 4 H(1) 0.00079 3.52015 1.25608 1.17420 5 C(13) 0.00041 0.46400 0.16556 0.15477 6 H(1) -0.00001 -0.02674 -0.00954 -0.00892 7 C(13) -0.01461 -16.42158 -5.85963 -5.47765 8 H(1) 0.00768 34.33261 12.25073 11.45212 9 C(13) 0.04207 47.29668 16.87663 15.77647 10 H(1) -0.01262 -56.40385 -20.12630 -18.81430 11 C(13) -0.02578 -28.97773 -10.33998 -9.66593 12 H(1) 0.02941 131.45085 46.90493 43.84728 13 H(1) 0.00649 29.03134 10.35910 9.68381 14 H(1) 0.00743 33.18938 11.84280 11.07079 15 O(17) 0.00000 -0.00027 -0.00010 -0.00009 16 O(17) -0.00004 0.02454 0.00876 0.00819 17 H(1) 0.00000 -0.00451 -0.00161 -0.00151 18 O(17) 0.11887 -72.05713 -25.71178 -24.03567 19 O(17) 0.00174 -1.05776 -0.37744 -0.35283 20 H(1) -0.00016 -0.72535 -0.25882 -0.24195 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002498 0.006790 -0.009288 2 Atom 0.012336 -0.005440 -0.006896 3 Atom 0.001431 -0.001439 0.000008 4 Atom 0.002111 0.000164 -0.002274 5 Atom 0.013452 -0.007891 -0.005561 6 Atom 0.008216 -0.004566 -0.003649 7 Atom 0.009298 -0.006982 -0.002316 8 Atom 0.000205 -0.005040 0.004834 9 Atom -0.546603 0.586566 -0.039963 10 Atom -0.072072 0.016845 0.055226 11 Atom 0.000661 0.009370 -0.010032 12 Atom 0.003972 0.004039 -0.008012 13 Atom 0.000802 -0.003840 0.003038 14 Atom 0.017179 -0.009552 -0.007627 15 Atom 0.002695 0.001843 -0.004538 16 Atom 0.003112 -0.002825 -0.000287 17 Atom 0.001889 -0.000892 -0.000998 18 Atom -0.087854 0.048751 0.039103 19 Atom -0.008066 0.050483 -0.042418 20 Atom 0.004748 -0.001220 -0.003528 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009419 -0.002451 0.001364 2 Atom -0.005457 -0.008584 0.001567 3 Atom -0.003600 -0.003990 0.002497 4 Atom -0.003472 -0.000192 -0.000114 5 Atom -0.002474 0.000786 0.000650 6 Atom -0.002808 0.005023 -0.000326 7 Atom 0.000051 -0.010893 -0.005182 8 Atom 0.005772 -0.013088 -0.004402 9 Atom 0.074815 0.049877 0.758359 10 Atom 0.002819 0.003215 -0.030066 11 Atom -0.010090 0.005428 0.008105 12 Atom -0.011864 0.001028 0.002071 13 Atom -0.005247 0.010685 -0.007430 14 Atom 0.000386 0.001423 0.000148 15 Atom -0.004703 0.002949 -0.002385 16 Atom 0.000563 0.001006 0.000152 17 Atom 0.000332 0.000106 0.000014 18 Atom 0.045948 0.062566 0.128711 19 Atom 0.066773 -0.026362 -0.053393 20 Atom 0.002312 0.000880 -0.002489 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0098 -5.231 -1.867 -1.745 0.2341 0.0531 0.9708 1 H(1) Bbb -0.0048 -2.552 -0.911 -0.851 0.7451 0.6317 -0.2142 Bcc 0.0146 7.783 2.777 2.596 -0.6246 0.7734 0.1083 Baa -0.0102 -1.373 -0.490 -0.458 0.3804 0.1338 0.9151 2 C(13) Bbb -0.0068 -0.912 -0.326 -0.304 0.1778 0.9605 -0.2143 Bcc 0.0170 2.286 0.816 0.762 0.9076 -0.2442 -0.3415 Baa -0.0039 -2.085 -0.744 -0.695 0.6305 0.7600 0.1579 3 H(1) Bbb -0.0031 -1.664 -0.594 -0.555 0.3508 -0.4604 0.8154 Bcc 0.0070 3.748 1.337 1.250 0.6924 -0.4588 -0.5569 Baa -0.0026 -1.387 -0.495 -0.463 0.5145 0.6685 0.5370 4 H(1) Bbb -0.0021 -1.144 -0.408 -0.382 -0.3162 -0.4341 0.8435 Bcc 0.0047 2.531 0.903 0.844 0.7970 -0.6038 -0.0120 Baa -0.0084 -1.123 -0.401 -0.375 0.1180 0.9596 -0.2554 5 C(13) Bbb -0.0054 -0.724 -0.258 -0.241 -0.0065 0.2579 0.9661 Bcc 0.0138 1.847 0.659 0.616 0.9930 -0.1124 0.0366 Baa -0.0060 -3.181 -1.135 -1.061 -0.3718 -0.5785 0.7260 6 H(1) Bbb -0.0046 -2.452 -0.875 -0.818 -0.0618 0.7958 0.6024 Bcc 0.0106 5.633 2.010 1.879 0.9263 -0.1791 0.3316 Baa -0.0125 -1.682 -0.600 -0.561 0.3421 0.6393 0.6887 7 C(13) Bbb -0.0036 -0.487 -0.174 -0.162 -0.4210 0.7595 -0.4960 Bcc 0.0162 2.169 0.774 0.723 0.8401 0.1203 -0.5289 Baa -0.0113 -6.051 -2.159 -2.019 0.7749 -0.3356 0.5357 8 H(1) Bbb -0.0067 -3.551 -1.267 -1.184 0.0842 0.8947 0.4387 Bcc 0.0180 9.602 3.426 3.203 -0.6265 -0.2948 0.7215 Baa -0.5515 -74.009 -26.408 -24.687 0.9980 -0.0630 -0.0038 9 C(13) Bbb -0.5472 -73.430 -26.202 -24.494 -0.0318 -0.5542 0.8317 Bcc 1.0987 147.439 52.610 49.180 0.0546 0.8300 0.5551 Baa -0.0723 -38.580 -13.766 -12.869 0.9984 -0.0435 -0.0354 10 H(1) Bbb 0.0006 0.315 0.112 0.105 0.0552 0.8761 0.4789 Bcc 0.0717 38.266 13.654 12.764 0.0102 -0.4801 0.8772 Baa -0.0175 -2.346 -0.837 -0.782 -0.4635 -0.4111 0.7850 11 C(13) Bbb 0.0009 0.115 0.041 0.038 0.7401 0.3076 0.5981 Bcc 0.0166 2.231 0.796 0.744 -0.4873 0.8581 0.1617 Baa -0.0101 -5.409 -1.930 -1.804 -0.4761 -0.5037 0.7209 12 H(1) Bbb -0.0058 -3.071 -1.096 -1.024 0.5274 0.4924 0.6924 Bcc 0.0159 8.480 3.026 2.829 -0.7037 0.7098 0.0312 Baa -0.0094 -5.032 -1.796 -1.679 -0.5019 0.4827 0.7177 13 H(1) Bbb -0.0072 -3.853 -1.375 -1.285 0.6235 0.7770 -0.0866 Bcc 0.0167 8.885 3.170 2.964 0.5995 -0.4040 0.6909 Baa -0.0096 -5.104 -1.821 -1.703 -0.0108 0.9976 -0.0683 14 H(1) Bbb -0.0077 -4.108 -1.466 -1.370 -0.0580 0.0676 0.9960 Bcc 0.0173 9.213 3.287 3.073 0.9983 0.0147 0.0572 Baa -0.0057 0.411 0.147 0.137 -0.2564 0.1427 0.9560 15 O(17) Bbb -0.0024 0.176 0.063 0.059 0.6542 0.7537 0.0630 Bcc 0.0081 -0.588 -0.210 -0.196 0.7115 -0.6416 0.2866 Baa -0.0029 0.208 0.074 0.069 -0.0896 0.9957 -0.0234 16 O(17) Bbb -0.0006 0.041 0.015 0.014 -0.2639 -0.0011 0.9646 Bcc 0.0034 -0.249 -0.089 -0.083 0.9604 0.0926 0.2628 Baa -0.0010 -0.534 -0.191 -0.178 -0.0343 -0.0210 0.9992 17 H(1) Bbb -0.0009 -0.497 -0.177 -0.166 -0.1176 0.9929 0.0168 Bcc 0.0019 1.031 0.368 0.344 0.9925 0.1169 0.0366 Baa -0.1142 8.262 2.948 2.756 0.8861 0.1064 -0.4510 18 O(17) Bbb -0.0794 5.744 2.050 1.916 -0.3817 0.7196 -0.5801 Bcc 0.1936 -14.006 -4.998 -4.672 0.2628 0.6862 0.6783 Baa -0.0673 4.872 1.738 1.625 -0.1572 0.4802 0.8630 19 O(17) Bbb -0.0489 3.536 1.262 1.179 0.8517 -0.3765 0.3646 Bcc 0.1162 -8.408 -3.000 -2.804 0.5000 0.7923 -0.3498 Baa -0.0055 -2.943 -1.050 -0.982 -0.1966 0.5686 0.7988 20 H(1) Bbb 0.0000 -0.012 -0.004 -0.004 -0.2558 0.7568 -0.6016 Bcc 0.0055 2.955 1.054 0.986 0.9465 0.3226 0.0034 --------------------------------------------------------------------------------- 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 -0.002889962 -0.001972004 0.000991711 2 6 0.000500072 -0.001228186 -0.000707918 3 1 -0.000077227 -0.000613347 -0.003760636 4 1 0.003023930 -0.002753807 0.000823427 5 6 -0.004244089 -0.000991379 0.002735058 6 1 0.000941004 -0.000162493 0.003094388 7 6 -0.000790733 -0.005566471 -0.002348755 8 1 -0.000204029 0.000848150 -0.002797366 9 6 -0.000073554 -0.001392503 0.000013594 10 1 -0.000252499 -0.001474851 0.003424207 11 6 -0.000571660 0.000081397 0.000225442 12 1 -0.001579506 0.003682049 0.001529617 13 1 -0.000582251 0.000836943 -0.003858537 14 1 -0.003494665 -0.002373500 0.000706076 15 8 0.001422015 -0.010110663 -0.011931305 16 8 -0.004914790 0.014786545 0.010599498 17 1 0.011731344 -0.001804153 -0.000975929 18 8 -0.007953700 -0.000374391 0.013195142 19 8 -0.000131182 0.011800188 -0.014344344 20 1 0.010141482 -0.001217525 0.003386631 ------------------------------------------------------------------- Cartesian Forces: Max 0.014786545 RMS 0.005229669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018178003 RMS 0.004055437 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00371 0.00393 0.00540 0.00847 Eigenvalues --- 0.00882 0.00972 0.00990 0.01179 0.04153 Eigenvalues --- 0.04767 0.04855 0.05229 0.05609 0.05653 Eigenvalues --- 0.07133 0.07285 0.07506 0.08339 0.15490 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16241 0.17680 Eigenvalues --- 0.19611 0.19704 0.22086 0.25000 0.25000 Eigenvalues --- 0.28188 0.29433 0.33027 0.33313 0.33332 Eigenvalues --- 0.33804 0.33965 0.33979 0.34041 0.34132 Eigenvalues --- 0.34318 0.34339 0.34894 0.35961 0.37331 Eigenvalues --- 0.37850 0.39750 0.51206 0.52576 RFO step: Lambda=-4.06132767D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03916135 RMS(Int)= 0.00114641 Iteration 2 RMS(Cart)= 0.00108366 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06761 -0.00359 0.00000 -0.01034 -0.01034 2.05728 R2 2.07107 -0.00374 0.00000 -0.01082 -0.01082 2.06025 R3 2.06796 -0.00415 0.00000 -0.01194 -0.01194 2.05602 R4 2.89108 -0.00698 0.00000 -0.02338 -0.02338 2.86770 R5 2.07389 -0.00317 0.00000 -0.00922 -0.00922 2.06467 R6 2.91730 -0.00730 0.00000 -0.02554 -0.02554 2.89175 R7 2.71894 -0.00896 0.00000 -0.02230 -0.02230 2.69664 R8 2.07662 -0.00286 0.00000 -0.00835 -0.00835 2.06827 R9 2.82304 -0.00668 0.00000 -0.01998 -0.01998 2.80306 R10 2.74584 -0.01053 0.00000 -0.02752 -0.02752 2.71831 R11 2.05847 -0.00370 0.00000 -0.01048 -0.01048 2.04799 R12 2.81805 -0.00671 0.00000 -0.01989 -0.01989 2.79817 R13 2.08473 -0.00422 0.00000 -0.01250 -0.01250 2.07223 R14 2.07366 -0.00394 0.00000 -0.01146 -0.01146 2.06220 R15 2.07261 -0.00426 0.00000 -0.01237 -0.01237 2.06023 R16 2.77442 -0.01751 0.00000 -0.04816 -0.04816 2.72626 R17 1.84052 -0.01190 0.00000 -0.02247 -0.02247 1.81805 R18 2.75351 -0.01818 0.00000 -0.04817 -0.04817 2.70534 R19 1.85367 -0.01073 0.00000 -0.02078 -0.02078 1.83289 A1 1.88755 0.00059 0.00000 0.00252 0.00250 1.89005 A2 1.89854 0.00052 0.00000 0.00377 0.00377 1.90231 A3 1.92337 -0.00055 0.00000 -0.00363 -0.00364 1.91973 A4 1.89482 0.00068 0.00000 0.00466 0.00466 1.89948 A5 1.93247 -0.00086 0.00000 -0.00551 -0.00552 1.92694 A6 1.92618 -0.00033 0.00000 -0.00145 -0.00146 1.92472 A7 1.93676 0.00045 0.00000 0.00076 0.00071 1.93747 A8 1.95523 -0.00192 0.00000 -0.01218 -0.01220 1.94303 A9 1.80786 0.00105 0.00000 0.00543 0.00542 1.81328 A10 1.91299 0.00036 0.00000 -0.00138 -0.00141 1.91159 A11 1.87869 -0.00004 0.00000 0.00767 0.00766 1.88636 A12 1.96920 0.00020 0.00000 0.00077 0.00079 1.96999 A13 1.91044 0.00028 0.00000 -0.00006 -0.00008 1.91035 A14 1.95434 -0.00136 0.00000 -0.00911 -0.00912 1.94522 A15 1.96615 -0.00003 0.00000 -0.00044 -0.00043 1.96571 A16 1.93935 0.00022 0.00000 -0.00053 -0.00056 1.93879 A17 1.85840 0.00017 0.00000 0.00748 0.00747 1.86587 A18 1.83219 0.00081 0.00000 0.00357 0.00356 1.83575 A19 2.06352 0.00047 0.00000 0.00203 0.00202 2.06555 A20 2.11697 -0.00168 0.00000 -0.00708 -0.00709 2.10988 A21 2.07038 0.00119 0.00000 0.00655 0.00655 2.07693 A22 1.94109 -0.00091 0.00000 -0.00585 -0.00586 1.93523 A23 1.94882 -0.00065 0.00000 -0.00409 -0.00410 1.94472 A24 1.94681 -0.00022 0.00000 -0.00088 -0.00088 1.94593 A25 1.85888 0.00067 0.00000 0.00322 0.00321 1.86209 A26 1.86851 0.00065 0.00000 0.00421 0.00421 1.87273 A27 1.89564 0.00058 0.00000 0.00407 0.00407 1.89972 A28 1.88691 -0.00222 0.00000 -0.00872 -0.00872 1.87819 A29 1.72940 -0.00051 0.00000 -0.00310 -0.00310 1.72630 A30 1.91525 -0.00374 0.00000 -0.01472 -0.01472 1.90053 A31 1.75059 -0.00125 0.00000 -0.00763 -0.00763 1.74296 D1 -1.11603 0.00033 0.00000 0.00293 0.00294 -1.11309 D2 1.02840 -0.00026 0.00000 -0.00704 -0.00703 1.02137 D3 -3.12742 -0.00039 0.00000 -0.00924 -0.00924 -3.13666 D4 3.07962 0.00049 0.00000 0.00565 0.00565 3.08526 D5 -1.05914 -0.00009 0.00000 -0.00432 -0.00432 -1.06345 D6 1.06823 -0.00023 0.00000 -0.00652 -0.00653 1.06170 D7 0.98117 0.00041 0.00000 0.00435 0.00435 0.98552 D8 3.12560 -0.00017 0.00000 -0.00562 -0.00561 3.11999 D9 -1.03022 -0.00031 0.00000 -0.00782 -0.00783 -1.03804 D10 1.03122 0.00004 0.00000 0.01316 0.01316 1.04437 D11 -1.12748 0.00051 0.00000 0.02020 0.02019 -1.10728 D12 3.09520 0.00043 0.00000 0.02220 0.02219 3.11739 D13 -3.09414 -0.00046 0.00000 0.00465 0.00467 -3.08947 D14 1.03036 0.00001 0.00000 0.01169 0.01170 1.04206 D15 -1.03015 -0.00007 0.00000 0.01369 0.01370 -1.01645 D16 -1.00092 -0.00013 0.00000 0.01392 0.01392 -0.98700 D17 3.12357 0.00034 0.00000 0.02096 0.02096 -3.13865 D18 1.06306 0.00025 0.00000 0.02297 0.02296 1.08602 D19 2.77895 0.00080 0.00000 0.00289 0.00291 2.78187 D20 0.72661 -0.00020 0.00000 -0.00398 -0.00399 0.72263 D21 -1.38623 -0.00075 0.00000 -0.00798 -0.00798 -1.39422 D22 -0.52108 0.00007 0.00000 0.00716 0.00716 -0.51392 D23 2.89461 -0.00007 0.00000 -0.00013 -0.00012 2.89449 D24 -2.66345 0.00053 0.00000 0.01417 0.01416 -2.64929 D25 0.75224 0.00040 0.00000 0.00689 0.00689 0.75913 D26 1.61761 -0.00022 0.00000 0.00370 0.00370 1.62131 D27 -1.24988 -0.00036 0.00000 -0.00358 -0.00358 -1.25346 D28 -1.50770 -0.00059 0.00000 -0.00849 -0.00850 -1.51620 D29 0.58657 -0.00015 0.00000 -0.00394 -0.00395 0.58263 D30 2.64444 0.00057 0.00000 0.00059 0.00061 2.64505 D31 1.43289 -0.00011 0.00000 -0.00083 -0.00082 1.43207 D32 -0.64095 0.00008 0.00000 0.00171 0.00171 -0.63924 D33 -2.76562 -0.00005 0.00000 -0.00002 -0.00001 -2.76563 D34 -1.43356 -0.00014 0.00000 -0.00744 -0.00744 -1.44099 D35 2.77579 0.00006 0.00000 -0.00490 -0.00491 2.77088 D36 0.65112 -0.00007 0.00000 -0.00663 -0.00663 0.64449 D37 -2.56264 0.00037 0.00000 0.04622 0.04622 -2.51642 D38 1.55801 -0.00100 0.00000 -0.10610 -0.10610 1.45190 Item Value Threshold Converged? Maximum Force 0.018178 0.000450 NO RMS Force 0.004055 0.000300 NO Maximum Displacement 0.187604 0.001800 NO RMS Displacement 0.039128 0.001200 NO Predicted change in Energy=-2.087233D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.519295 2.727553 -0.013065 2 6 0 -0.414343 2.299141 0.347449 3 1 0 -0.373911 2.257642 1.436145 4 1 0 -1.238129 2.945065 0.050962 5 6 0 -0.603306 0.907908 -0.228422 6 1 0 -0.702177 0.944223 -1.315908 7 6 0 0.558894 -0.013233 0.149005 8 1 0 0.623426 -0.090865 1.238822 9 6 0 1.839031 0.463969 -0.428706 10 1 0 1.808898 1.015457 -1.361157 11 6 0 3.134420 -0.074288 0.045421 12 1 0 3.362405 -1.029901 -0.441719 13 1 0 3.117133 -0.266318 1.119523 14 1 0 3.955725 0.607214 -0.177317 15 8 0 -1.850668 0.478406 0.315581 16 8 0 -2.350272 -0.583581 -0.523403 17 1 0 -3.289879 -0.382827 -0.474212 18 8 0 0.392499 -1.349653 -0.356452 19 8 0 -0.371183 -2.109955 0.585999 20 1 0 -1.267175 -1.843150 0.327607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088663 0.000000 3 H 1.766024 1.090237 0.000000 4 H 1.771991 1.088000 1.771484 0.000000 5 C 2.148887 1.517519 2.155269 2.151991 0.000000 6 H 2.523818 2.164580 3.067021 2.481723 1.092574 7 C 2.745858 2.516673 2.771953 3.462720 1.530249 8 H 3.085699 2.753841 2.559121 3.754100 2.157597 9 C 2.652974 3.007984 3.404709 3.981813 2.490423 10 H 2.532133 3.083826 3.759331 3.873221 2.667092 11 C 3.833094 4.279966 4.436259 5.313728 3.874312 12 H 4.731330 5.095993 5.319245 6.099837 4.418989 13 H 4.122472 4.432720 4.319492 5.515715 4.127642 14 H 4.041270 4.715453 4.906416 5.700331 4.569222 15 O 3.283808 2.319293 2.569466 2.555315 1.426999 16 O 4.411176 3.579985 3.977233 3.744076 2.315912 17 H 4.939324 4.017061 4.373146 3.944661 2.990666 18 O 4.093605 3.802653 4.100410 4.611891 2.470749 19 O 4.955130 4.415756 4.449569 5.156655 3.134432 20 H 4.919234 4.229219 4.340884 4.796288 2.884132 6 7 8 9 10 6 H 0.000000 7 C 2.157079 0.000000 8 H 3.058639 1.094482 0.000000 9 C 2.734138 1.483315 2.136864 0.000000 10 H 2.512492 2.213888 3.064177 1.083749 0.000000 11 C 4.196433 2.578331 2.780211 1.480726 2.218787 12 H 4.602412 3.040106 3.347838 2.133656 2.728047 13 H 4.688694 2.747824 2.502716 2.136323 3.083537 14 H 4.806871 3.468414 3.687409 2.136377 2.485358 15 O 2.048847 2.464843 2.701405 3.764048 4.061071 16 O 2.382953 3.039849 3.491574 4.319328 4.534033 17 H 3.027493 3.916383 4.281785 5.198543 5.360913 18 O 2.716751 1.438470 2.045184 2.320971 2.934172 19 O 3.613144 2.335006 2.343534 3.541153 4.279296 20 H 3.284785 2.591337 2.734079 3.942503 4.526123 11 12 13 14 15 11 C 0.000000 12 H 1.096576 0.000000 13 H 1.091270 1.755191 0.000000 14 H 1.090229 1.761273 1.774286 0.000000 15 O 5.022904 5.479474 5.087237 5.828700 0.000000 16 O 5.537580 5.730668 5.717725 6.426770 1.442677 17 H 6.452661 6.683760 6.603284 7.318955 1.853867 18 O 3.050605 2.988287 3.282643 4.069152 2.970729 19 O 4.089672 4.020249 3.981456 5.166023 2.993596 20 H 4.752109 4.763009 4.726064 5.791194 2.393791 16 17 18 19 20 16 O 0.000000 17 H 0.962072 0.000000 18 O 2.852636 3.809006 0.000000 19 O 2.734481 3.553281 1.431602 0.000000 20 H 1.866502 2.620456 1.861718 0.969924 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527044 2.727434 -0.015954 2 6 0 -0.408215 2.303083 0.345161 3 1 0 -0.368090 2.263318 1.433933 4 1 0 -1.229578 2.951517 0.047435 5 6 0 -0.602209 0.911560 -0.228331 6 1 0 -0.700791 0.946356 -1.315892 7 6 0 0.556542 -0.013194 0.150862 8 1 0 0.620633 -0.089177 1.240821 9 6 0 1.838508 0.458298 -0.427484 10 1 0 1.810535 1.008279 -1.360892 11 6 0 3.131841 -0.083897 0.047766 12 1 0 3.356380 -1.041183 -0.437688 13 1 0 3.113695 -0.274004 1.122195 14 1 0 3.955678 0.594195 -0.176029 15 8 0 -1.851220 0.487588 0.316229 16 8 0 -2.354606 -0.574005 -0.520992 17 1 0 -3.293475 -0.369713 -0.472288 18 8 0 0.385306 -1.349866 -0.352309 19 8 0 -0.381300 -2.105724 0.591342 20 1 0 -1.276269 -1.836074 0.332356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1005758 1.2667852 0.8634898 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.5633441926 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.5521354712 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.75D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000589 -0.000641 0.000930 Ang= -0.15 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.834839302 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000312183 0.000279906 0.000322854 2 6 0.000655582 0.000787105 -0.000602085 3 1 0.000023441 0.000091239 0.000071658 4 1 0.000055205 0.000282178 0.000185054 5 6 -0.001687182 0.002020671 0.002829077 6 1 -0.000033769 -0.000231976 -0.000164474 7 6 0.001396341 -0.002530325 -0.003671194 8 1 0.000038668 0.000185848 0.000285743 9 6 0.001195457 0.001104686 -0.000226935 10 1 0.000027974 0.000181852 0.000090562 11 6 0.000242768 0.000216277 -0.000067782 12 1 0.000132064 -0.000147581 0.000086444 13 1 0.000041114 -0.000017922 -0.000005206 14 1 0.000187325 -0.000258060 0.000037092 15 8 0.001321160 -0.003208771 -0.004797421 16 8 -0.001846363 0.004978079 0.004301368 17 1 0.000123979 -0.002068008 -0.001321045 18 8 -0.001313934 -0.000436291 0.005787080 19 8 0.000508096 0.002958609 -0.004286113 20 1 -0.000755741 -0.004187515 0.001145325 ------------------------------------------------------------------- Cartesian Forces: Max 0.005787080 RMS 0.001878762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009233053 RMS 0.001643565 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.76D-03 DEPred=-2.09D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0095D-01 Trust test= 8.44D-01 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00371 0.00394 0.00672 0.00847 Eigenvalues --- 0.00881 0.00968 0.00988 0.01178 0.04214 Eigenvalues --- 0.04779 0.04905 0.05286 0.05643 0.05693 Eigenvalues --- 0.07159 0.07337 0.07393 0.08277 0.15077 Eigenvalues --- 0.15525 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16124 0.16193 0.17450 Eigenvalues --- 0.19430 0.19663 0.21972 0.23394 0.25003 Eigenvalues --- 0.28474 0.29864 0.32870 0.33321 0.33460 Eigenvalues --- 0.33809 0.33967 0.34002 0.34086 0.34182 Eigenvalues --- 0.34321 0.34468 0.34905 0.35902 0.37435 Eigenvalues --- 0.39344 0.41276 0.50894 0.52379 RFO step: Lambda=-2.70670998D-03 EMin= 2.28849380D-03 Quartic linear search produced a step of -0.12740. Iteration 1 RMS(Cart)= 0.06447683 RMS(Int)= 0.02468786 Iteration 2 RMS(Cart)= 0.03611445 RMS(Int)= 0.00477386 Iteration 3 RMS(Cart)= 0.00610332 RMS(Int)= 0.00009381 Iteration 4 RMS(Cart)= 0.00011595 RMS(Int)= 0.00002598 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05728 -0.00026 0.00132 -0.00946 -0.00814 2.04913 R2 2.06025 0.00007 0.00138 -0.00902 -0.00764 2.05261 R3 2.05602 0.00008 0.00152 -0.00995 -0.00843 2.04760 R4 2.86770 0.00137 0.00298 -0.01577 -0.01279 2.85491 R5 2.06467 0.00016 0.00118 -0.00742 -0.00625 2.05842 R6 2.89175 0.00285 0.00325 -0.01277 -0.00951 2.88224 R7 2.69664 -0.00025 0.00284 -0.01952 -0.01668 2.67996 R8 2.06827 0.00027 0.00106 -0.00638 -0.00531 2.06296 R9 2.80306 0.00195 0.00255 -0.01176 -0.00921 2.79385 R10 2.71831 0.00080 0.00351 -0.02153 -0.01802 2.70029 R11 2.04799 0.00001 0.00133 -0.00887 -0.00753 2.04046 R12 2.79817 0.00062 0.00253 -0.01524 -0.01271 2.78545 R13 2.07223 0.00012 0.00159 -0.01030 -0.00871 2.06352 R14 2.06220 0.00000 0.00146 -0.00974 -0.00828 2.05392 R15 2.06023 -0.00003 0.00158 -0.01059 -0.00901 2.05122 R16 2.72626 -0.00328 0.00614 -0.04897 -0.04283 2.68343 R17 1.81805 -0.00062 0.00286 -0.02015 -0.01729 1.80077 R18 2.70534 -0.00128 0.00614 -0.04396 -0.03783 2.66751 R19 1.83289 -0.00076 0.00265 -0.01898 -0.01633 1.81656 A1 1.89005 -0.00028 -0.00032 0.00048 0.00016 1.89021 A2 1.90231 -0.00040 -0.00048 0.00161 0.00113 1.90344 A3 1.91973 0.00059 0.00046 0.00041 0.00088 1.92060 A4 1.89948 -0.00022 -0.00059 0.00218 0.00159 1.90107 A5 1.92694 -0.00006 0.00070 -0.00534 -0.00464 1.92231 A6 1.92472 0.00036 0.00019 0.00076 0.00094 1.92566 A7 1.93747 0.00017 -0.00009 -0.00170 -0.00184 1.93562 A8 1.94303 -0.00040 0.00155 -0.01116 -0.00964 1.93339 A9 1.81328 -0.00027 -0.00069 0.00524 0.00458 1.81786 A10 1.91159 -0.00024 0.00018 -0.00433 -0.00420 1.90738 A11 1.88636 -0.00032 -0.00098 0.00388 0.00291 1.88927 A12 1.96999 0.00107 -0.00010 0.00893 0.00885 1.97883 A13 1.91035 -0.00043 0.00001 -0.00468 -0.00481 1.90555 A14 1.94522 -0.00110 0.00116 -0.01118 -0.01010 1.93512 A15 1.96571 0.00293 0.00006 0.01886 0.01892 1.98463 A16 1.93879 0.00020 0.00007 -0.00820 -0.00822 1.93058 A17 1.86587 -0.00076 -0.00095 0.00306 0.00211 1.86797 A18 1.83575 -0.00080 -0.00045 0.00296 0.00256 1.83831 A19 2.06555 0.00008 -0.00026 0.00201 0.00175 2.06730 A20 2.10988 -0.00012 0.00090 -0.00653 -0.00562 2.10425 A21 2.07693 0.00003 -0.00083 0.00558 0.00475 2.08168 A22 1.93523 0.00014 0.00075 -0.00434 -0.00360 1.93163 A23 1.94472 -0.00006 0.00052 -0.00390 -0.00339 1.94133 A24 1.94593 0.00041 0.00011 0.00176 0.00187 1.94780 A25 1.86209 -0.00014 -0.00041 0.00148 0.00107 1.86316 A26 1.87273 -0.00025 -0.00054 0.00241 0.00187 1.87460 A27 1.89972 -0.00014 -0.00052 0.00291 0.00239 1.90211 A28 1.87819 0.00441 0.00111 0.00813 0.00924 1.88743 A29 1.72630 0.00431 0.00039 0.02095 0.02134 1.74764 A30 1.90053 0.00923 0.00188 0.02000 0.02188 1.92241 A31 1.74296 0.00653 0.00097 0.02924 0.03021 1.77317 D1 -1.11309 -0.00002 -0.00037 0.00489 0.00451 -1.10858 D2 1.02137 -0.00048 0.00090 -0.00968 -0.00878 1.01259 D3 -3.13666 0.00042 0.00118 -0.00172 -0.00055 -3.13721 D4 3.08526 0.00000 -0.00072 0.00740 0.00667 3.09194 D5 -1.06345 -0.00047 0.00055 -0.00718 -0.00662 -1.07008 D6 1.06170 0.00044 0.00083 0.00078 0.00161 1.06331 D7 0.98552 0.00008 -0.00055 0.00764 0.00708 0.99260 D8 3.11999 -0.00038 0.00071 -0.00694 -0.00621 3.11378 D9 -1.03804 0.00053 0.00100 0.00103 0.00202 -1.03602 D10 1.04437 -0.00025 -0.00168 0.02627 0.02459 1.06896 D11 -1.10728 0.00054 -0.00257 0.04760 0.04497 -1.06231 D12 3.11739 0.00036 -0.00283 0.03889 0.03605 -3.12974 D13 -3.08947 -0.00047 -0.00059 0.01351 0.01295 -3.07652 D14 1.04206 0.00032 -0.00149 0.03484 0.03333 1.07539 D15 -1.01645 0.00014 -0.00175 0.02613 0.02441 -0.99204 D16 -0.98700 -0.00033 -0.00177 0.02131 0.01956 -0.96744 D17 -3.13865 0.00046 -0.00267 0.04263 0.03994 -3.09871 D18 1.08602 0.00028 -0.00292 0.03393 0.03102 1.11704 D19 2.78187 -0.00017 -0.00037 -0.00987 -0.01026 2.77161 D20 0.72263 -0.00008 0.00051 -0.01231 -0.01179 0.71084 D21 -1.39422 -0.00024 0.00102 -0.01524 -0.01422 -1.40843 D22 -0.51392 -0.00114 -0.00091 -0.00101 -0.00189 -0.51581 D23 2.89449 -0.00113 0.00001 -0.00640 -0.00635 2.88814 D24 -2.64929 0.00004 -0.00180 0.01871 0.01687 -2.63241 D25 0.75913 0.00005 -0.00088 0.01332 0.01241 0.77154 D26 1.62131 0.00128 -0.00047 0.01743 0.01696 1.63827 D27 -1.25346 0.00129 0.00046 0.01204 0.01249 -1.24097 D28 -1.51620 -0.00072 0.00108 -0.03525 -0.03415 -1.55035 D29 0.58263 -0.00001 0.00050 -0.02779 -0.02725 0.55537 D30 2.64505 -0.00052 -0.00008 -0.03431 -0.03443 2.61062 D31 1.43207 -0.00012 0.00010 -0.00597 -0.00586 1.42621 D32 -0.63924 0.00000 -0.00022 -0.00245 -0.00267 -0.64191 D33 -2.76563 -0.00006 0.00000 -0.00467 -0.00467 -2.77030 D34 -1.44099 -0.00011 0.00095 -0.01084 -0.00989 -1.45089 D35 2.77088 0.00001 0.00063 -0.00732 -0.00670 2.76418 D36 0.64449 -0.00006 0.00084 -0.00955 -0.00870 0.63579 D37 -2.51642 -0.00028 -0.00589 -0.00337 -0.00926 -2.52568 D38 1.45190 0.00447 0.01352 0.41065 0.42417 1.87607 Item Value Threshold Converged? Maximum Force 0.009233 0.000450 NO RMS Force 0.001644 0.000300 NO Maximum Displacement 0.719873 0.001800 NO RMS Displacement 0.100101 0.001200 NO Predicted change in Energy=-1.689640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.558872 2.704969 -0.066320 2 6 0 -0.377036 2.311217 0.314285 3 1 0 -0.321341 2.287858 1.398798 4 1 0 -1.184642 2.970048 0.018013 5 6 0 -0.610512 0.919324 -0.224689 6 1 0 -0.718379 0.935263 -1.308486 7 6 0 0.540419 -0.007326 0.153407 8 1 0 0.604656 -0.074036 1.241142 9 6 0 1.816105 0.478314 -0.414540 10 1 0 1.788528 1.035241 -1.339180 11 6 0 3.102603 -0.056695 0.066461 12 1 0 3.329594 -1.008606 -0.418029 13 1 0 3.073932 -0.248498 1.135909 14 1 0 3.922754 0.620959 -0.148861 15 8 0 -1.852853 0.532772 0.339569 16 8 0 -2.396132 -0.508461 -0.458623 17 1 0 -3.323875 -0.299429 -0.398087 18 8 0 0.390667 -1.340192 -0.339433 19 8 0 -0.321710 -2.125825 0.592165 20 1 0 -1.170966 -2.224091 0.152651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.084354 0.000000 3 H 1.759354 1.086193 0.000000 4 H 1.765565 1.083541 1.765569 0.000000 5 C 2.140343 1.510752 2.142945 2.143362 0.000000 6 H 2.511215 2.154797 3.052300 2.473329 1.089269 7 C 2.721243 2.498649 2.749818 3.443678 1.525214 8 H 3.071551 2.740843 2.541825 3.736854 2.147570 9 C 2.580675 2.949677 3.336364 3.924325 2.473662 10 H 2.433149 3.008609 3.676564 3.798051 2.647814 11 C 3.756991 4.216197 4.358376 5.248237 3.850273 12 H 4.646637 5.029574 5.243745 6.033087 4.390755 13 H 4.061262 4.374516 4.246185 5.453822 4.097579 14 H 3.957981 4.643240 4.815200 5.624194 4.543707 15 O 3.271024 2.311177 2.558870 2.547591 1.418175 16 O 4.383159 3.553128 3.946412 3.714152 2.298203 17 H 4.920589 4.000850 4.351787 3.929242 2.979558 18 O 4.057857 3.788074 4.085480 4.602992 2.474052 19 O 4.954351 4.446080 4.486787 5.200214 3.166005 20 H 5.228376 4.607111 4.757355 5.195902 3.215206 6 7 8 9 10 6 H 0.000000 7 C 2.147132 0.000000 8 H 3.044620 1.091671 0.000000 9 C 2.726087 1.478440 2.124614 0.000000 10 H 2.509087 2.207383 3.047968 1.079763 0.000000 11 C 4.180235 2.564134 2.760420 1.473999 2.212452 12 H 4.577949 3.018045 3.324388 2.121695 2.720425 13 H 4.664544 2.728033 2.477667 2.124682 3.070230 14 H 4.794125 3.453448 3.664001 2.128122 2.478590 15 O 2.040862 2.460510 2.687080 3.746051 4.041080 16 O 2.370963 3.041225 3.476011 4.326501 4.546403 17 H 3.023558 3.914363 4.262772 5.198514 5.366905 18 O 2.710487 1.428932 2.036457 2.311813 2.931926 19 O 3.624925 2.328908 2.342896 3.516425 4.263277 20 H 3.510167 2.800515 2.993389 4.067836 4.648377 11 12 13 14 15 11 C 0.000000 12 H 1.091966 0.000000 13 H 1.086890 1.748671 0.000000 14 H 1.085461 1.754928 1.768358 0.000000 15 O 4.997860 5.459629 5.051509 5.796894 0.000000 16 O 5.542192 5.747672 5.703658 6.426497 1.420011 17 H 6.447817 6.691187 6.579336 7.309094 1.844072 18 O 3.027658 2.958618 3.250898 4.044511 3.000403 19 O 4.035292 3.949770 3.917958 5.109737 3.078367 20 H 4.792539 4.696607 4.784237 5.842192 2.846085 16 17 18 19 20 16 O 0.000000 17 H 0.952925 0.000000 18 O 2.910709 3.858037 0.000000 19 O 2.832534 3.650934 1.411585 0.000000 20 H 2.195011 2.939839 1.860678 0.961283 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.528574 2.697665 -0.049701 2 6 0 -0.402811 2.289488 0.326780 3 1 0 -0.347057 2.256240 1.411032 4 1 0 -1.217892 2.941824 0.036675 5 6 0 -0.620142 0.900299 -0.225752 6 1 0 -0.727978 0.925520 -1.309377 7 6 0 0.541310 -0.016669 0.143676 8 1 0 0.606104 -0.093196 1.230732 9 6 0 1.811429 0.489117 -0.419143 10 1 0 1.777617 1.054644 -1.338340 11 6 0 3.103910 -0.035692 0.057031 12 1 0 3.341938 -0.980177 -0.436610 13 1 0 3.077245 -0.238189 1.124557 14 1 0 3.916245 0.653417 -0.151454 15 8 0 -1.858057 0.494010 0.334350 16 8 0 -2.389159 -0.545608 -0.474078 17 1 0 -3.319259 -0.347867 -0.411796 18 8 0 0.407009 -1.346321 -0.362126 19 8 0 -0.296452 -2.149113 0.561585 20 1 0 -1.144437 -2.252876 0.120881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0870246 1.2776172 0.8615193 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.0919448530 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.0807296479 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.69D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.003837 -0.002764 -0.005593 Ang= -0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.832541813 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0053 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 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 0.001816269 0.001840651 -0.000395200 2 6 0.000736403 0.001579904 -0.000106308 3 1 0.000092096 0.000538888 0.002926289 4 1 -0.002216879 0.002129253 -0.000468035 5 6 -0.002187634 0.000201467 0.001229905 6 1 -0.000493736 -0.000204490 -0.002927539 7 6 -0.001604834 0.000092928 0.000258835 8 1 -0.000218517 -0.000160206 0.002564319 9 6 0.001538282 0.000747194 -0.000564808 10 1 0.000130245 0.001397748 -0.002221547 11 6 0.000740081 0.000184224 -0.000329594 12 1 0.001263016 -0.002911196 -0.001038101 13 1 0.000414716 -0.000628073 0.002923845 14 1 0.002744468 0.001539720 -0.000463547 15 8 0.001351708 0.002253436 0.003858709 16 8 0.004266004 -0.008810664 -0.004072192 17 1 -0.008076122 0.001883954 -0.000269731 18 8 0.004427533 0.000231738 -0.006922172 19 8 -0.000234460 -0.006013221 0.006002176 20 1 -0.004488638 0.004106747 0.000014696 ------------------------------------------------------------------- Cartesian Forces: Max 0.008810664 RMS 0.002810737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008976582 RMS 0.002906600 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.30D-03 DEPred=-1.69D-03 R=-1.36D+00 Trust test=-1.36D+00 RLast= 4.50D-01 DXMaxT set to 2.50D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77147. Iteration 1 RMS(Cart)= 0.05696105 RMS(Int)= 0.01494466 Iteration 2 RMS(Cart)= 0.02542724 RMS(Int)= 0.00180782 Iteration 3 RMS(Cart)= 0.00174445 RMS(Int)= 0.00000537 Iteration 4 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000470 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04913 0.00237 0.00628 0.00000 0.00628 2.05541 R2 2.05261 0.00291 0.00589 0.00000 0.00589 2.05850 R3 2.04760 0.00308 0.00650 0.00000 0.00650 2.05410 R4 2.85491 0.00637 0.00987 0.00000 0.00987 2.86477 R5 2.05842 0.00296 0.00482 0.00000 0.00482 2.06324 R6 2.88224 0.00447 0.00734 0.00000 0.00734 2.88958 R7 2.67996 0.00324 0.01286 0.00000 0.01286 2.69283 R8 2.06296 0.00255 0.00410 0.00000 0.00410 2.06706 R9 2.79385 0.00666 0.00711 0.00000 0.00711 2.80095 R10 2.70029 0.00190 0.01390 0.00000 0.01390 2.71419 R11 2.04046 0.00262 0.00581 0.00000 0.00581 2.04627 R12 2.78545 0.00552 0.00981 0.00000 0.00981 2.79526 R13 2.06352 0.00326 0.00672 0.00000 0.00672 2.07024 R14 2.05392 0.00298 0.00639 0.00000 0.00639 2.06031 R15 2.05122 0.00313 0.00695 0.00000 0.00695 2.05818 R16 2.68343 0.00898 0.03304 0.00000 0.03304 2.71648 R17 1.80077 0.00826 0.01333 0.00000 0.01333 1.81410 R18 2.66751 0.00742 0.02918 0.00000 0.02918 2.69669 R19 1.81656 0.00354 0.01260 0.00000 0.01260 1.82916 A1 1.89021 -0.00078 -0.00012 0.00000 -0.00012 1.89009 A2 1.90344 -0.00076 -0.00087 0.00000 -0.00087 1.90257 A3 1.92060 0.00144 -0.00068 0.00000 -0.00067 1.91993 A4 1.90107 -0.00059 -0.00122 0.00000 -0.00122 1.89984 A5 1.92231 0.00050 0.00358 0.00000 0.00358 1.92588 A6 1.92566 0.00014 -0.00073 0.00000 -0.00072 1.92494 A7 1.93562 -0.00075 0.00142 0.00000 0.00143 1.93706 A8 1.93339 0.00316 0.00744 0.00000 0.00744 1.94083 A9 1.81786 0.00126 -0.00354 0.00000 -0.00354 1.81432 A10 1.90738 -0.00052 0.00324 0.00000 0.00325 1.91064 A11 1.88927 0.00008 -0.00225 0.00000 -0.00225 1.88702 A12 1.97883 -0.00323 -0.00683 0.00000 -0.00683 1.97201 A13 1.90555 -0.00032 0.00371 0.00000 0.00373 1.90928 A14 1.93512 0.00501 0.00779 0.00000 0.00781 1.94293 A15 1.98463 -0.00615 -0.01460 0.00000 -0.01460 1.97003 A16 1.93058 -0.00136 0.00634 0.00000 0.00636 1.93693 A17 1.86797 0.00109 -0.00162 0.00000 -0.00162 1.86635 A18 1.83831 0.00161 -0.00197 0.00000 -0.00198 1.83633 A19 2.06730 -0.00041 -0.00135 0.00000 -0.00135 2.06595 A20 2.10425 0.00122 0.00434 0.00000 0.00434 2.10859 A21 2.08168 -0.00079 -0.00366 0.00000 -0.00366 2.07802 A22 1.93163 0.00080 0.00278 0.00000 0.00278 1.93441 A23 1.94133 0.00041 0.00261 0.00000 0.00261 1.94395 A24 1.94780 0.00052 -0.00144 0.00000 -0.00144 1.94635 A25 1.86316 -0.00061 -0.00082 0.00000 -0.00082 1.86234 A26 1.87460 -0.00067 -0.00144 0.00000 -0.00144 1.87315 A27 1.90211 -0.00055 -0.00185 0.00000 -0.00185 1.90026 A28 1.88743 0.00126 -0.00713 0.00000 -0.00713 1.88030 A29 1.74764 0.00074 -0.01646 0.00000 -0.01646 1.73118 A30 1.92241 -0.00800 -0.01688 0.00000 -0.01688 1.90553 A31 1.77317 -0.00134 -0.02331 0.00000 -0.02331 1.74987 D1 -1.10858 -0.00008 -0.00348 0.00000 -0.00348 -1.11206 D2 1.01259 0.00090 0.00677 0.00000 0.00677 1.01937 D3 -3.13721 -0.00051 0.00042 0.00000 0.00042 -3.13678 D4 3.09194 -0.00033 -0.00515 0.00000 -0.00515 3.08679 D5 -1.07008 0.00065 0.00511 0.00000 0.00511 -1.06497 D6 1.06331 -0.00076 -0.00124 0.00000 -0.00124 1.06207 D7 0.99260 0.00000 -0.00546 0.00000 -0.00546 0.98714 D8 3.11378 0.00097 0.00479 0.00000 0.00479 3.11857 D9 -1.03602 -0.00043 -0.00156 0.00000 -0.00156 -1.03758 D10 1.06896 0.00091 -0.01897 0.00000 -0.01897 1.04999 D11 -1.06231 -0.00043 -0.03469 0.00000 -0.03468 -1.09700 D12 -3.12974 -0.00190 -0.02781 0.00000 -0.02781 3.12563 D13 -3.07652 0.00169 -0.00999 0.00000 -0.01000 -3.08652 D14 1.07539 0.00035 -0.02571 0.00000 -0.02571 1.04968 D15 -0.99204 -0.00112 -0.01883 0.00000 -0.01884 -1.01088 D16 -0.96744 -0.00073 -0.01509 0.00000 -0.01509 -0.98253 D17 -3.09871 -0.00207 -0.03081 0.00000 -0.03081 -3.12952 D18 1.11704 -0.00355 -0.02393 0.00000 -0.02394 1.09311 D19 2.77161 -0.00043 0.00792 0.00000 0.00792 2.77952 D20 0.71084 -0.00025 0.00910 0.00000 0.00909 0.71993 D21 -1.40843 0.00247 0.01097 0.00000 0.01097 -1.39747 D22 -0.51581 0.00188 0.00146 0.00000 0.00145 -0.51436 D23 2.88814 0.00196 0.00490 0.00000 0.00489 2.89304 D24 -2.63241 -0.00016 -0.01302 0.00000 -0.01301 -2.64542 D25 0.77154 -0.00009 -0.00957 0.00000 -0.00957 0.76197 D26 1.63827 -0.00166 -0.01308 0.00000 -0.01308 1.62518 D27 -1.24097 -0.00159 -0.00964 0.00000 -0.00964 -1.25061 D28 -1.55035 0.00271 0.02635 0.00000 0.02634 -1.52401 D29 0.55537 -0.00072 0.02103 0.00000 0.02102 0.57639 D30 2.61062 -0.00098 0.02656 0.00000 0.02657 2.63719 D31 1.42621 -0.00008 0.00452 0.00000 0.00452 1.43073 D32 -0.64191 -0.00010 0.00206 0.00000 0.00206 -0.63985 D33 -2.77030 -0.00005 0.00360 0.00000 0.00360 -2.76670 D34 -1.45089 -0.00007 0.00763 0.00000 0.00763 -1.44326 D35 2.76418 -0.00008 0.00517 0.00000 0.00517 2.76935 D36 0.63579 -0.00004 0.00672 0.00000 0.00672 0.64250 D37 -2.52568 0.00121 0.00714 0.00000 0.00714 -2.51854 D38 1.87607 -0.00871 -0.32723 0.00000 -0.32723 1.54884 Item Value Threshold Converged? Maximum Force 0.008977 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.557336 0.001800 NO RMS Displacement 0.077564 0.001200 NO Predicted change in Energy=-3.174012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.528400 2.722577 -0.026271 2 6 0 -0.405679 2.301928 0.339236 3 1 0 -0.361644 2.265223 1.427040 4 1 0 -1.226054 2.950397 0.042589 5 6 0 -0.604459 0.909989 -0.227478 6 1 0 -0.705480 0.940999 -1.314171 7 6 0 0.555519 -0.011820 0.150491 8 1 0 0.620125 -0.086347 1.239875 9 6 0 1.834430 0.467428 -0.425380 10 1 0 1.804612 1.019651 -1.356347 11 6 0 3.128018 -0.069394 0.050487 12 1 0 3.356044 -1.024353 -0.435545 13 1 0 3.108295 -0.260793 1.123643 14 1 0 3.948816 0.611380 -0.171010 15 8 0 -1.850583 0.490171 0.321615 16 8 0 -2.360109 -0.567890 -0.507413 17 1 0 -3.297091 -0.365539 -0.455609 18 8 0 0.393351 -1.347779 -0.351348 19 8 0 -0.358251 -2.113860 0.589196 20 1 0 -1.257574 -1.929161 0.282551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087678 0.000000 3 H 1.764500 1.089313 0.000000 4 H 1.770523 1.086981 1.770133 0.000000 5 C 2.146935 1.515972 2.152452 2.150019 0.000000 6 H 2.520946 2.162351 3.063663 2.479814 1.091819 7 C 2.740238 2.512559 2.766891 3.458377 1.529098 8 H 3.082466 2.750869 2.555148 3.750158 2.155323 9 C 2.636418 2.994681 3.389140 3.968714 2.486605 10 H 2.509537 3.066695 3.740502 3.856130 2.662704 11 C 3.815627 4.265390 4.418492 5.298787 3.868829 12 H 4.711960 5.080846 5.302051 6.084643 4.412546 13 H 4.108365 4.419371 4.302706 5.501545 4.120777 14 H 4.022108 4.698928 4.885593 5.682948 4.563405 15 O 3.280887 2.317439 2.567044 2.553548 1.424982 16 O 4.404788 3.573859 3.970202 3.737236 2.311882 17 H 4.935097 4.013406 4.368310 3.941171 2.988191 18 O 4.085550 3.799436 4.097129 4.609987 2.471535 19 O 4.955408 4.423111 4.458516 5.167065 3.141852 20 H 4.992369 4.316370 4.439077 4.885557 2.957611 6 7 8 9 10 6 H 0.000000 7 C 2.154812 0.000000 8 H 3.055457 1.093840 0.000000 9 C 2.732281 1.482201 2.134076 0.000000 10 H 2.511678 2.212403 3.060492 1.082838 0.000000 11 C 4.192719 2.575086 2.775691 1.479188 2.217342 12 H 4.596800 3.035063 3.342476 2.130921 2.726311 13 H 4.683174 2.743297 2.496985 2.133662 3.080500 14 H 4.803949 3.464997 3.682065 2.134492 2.483811 15 O 2.047023 2.463860 2.698142 3.760032 4.056643 16 O 2.380211 3.040221 3.488079 4.321200 4.537166 17 H 3.026652 3.916003 4.277522 5.198775 5.362598 18 O 2.715320 1.436290 2.043190 2.318872 2.933668 19 O 3.616011 2.333669 2.343376 3.535571 4.275746 20 H 3.330488 2.642148 2.799676 3.975587 4.556146 11 12 13 14 15 11 C 0.000000 12 H 1.095523 0.000000 13 H 1.090269 1.753703 0.000000 14 H 1.089139 1.759824 1.772932 0.000000 15 O 5.017279 5.475038 5.079140 5.821546 0.000000 16 O 5.538889 5.734801 5.714727 6.427004 1.437497 17 H 6.451811 6.685705 6.598029 7.317003 1.851676 18 O 3.045347 2.981484 3.275372 4.063515 2.977613 19 O 4.077268 4.004136 3.966917 5.153219 3.013242 20 H 4.769277 4.756029 4.748863 5.810900 2.491255 16 17 18 19 20 16 O 0.000000 17 H 0.959982 0.000000 18 O 2.866030 3.820345 0.000000 19 O 2.756812 3.575615 1.427027 0.000000 20 H 1.921637 2.673841 1.861555 0.967949 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.529282 2.720404 -0.023279 2 6 0 -0.405347 2.300246 0.341384 3 1 0 -0.361580 2.261806 1.429138 4 1 0 -1.224927 2.950102 0.045573 5 6 0 -0.605585 0.909412 -0.227528 6 1 0 -0.706344 0.942220 -1.314192 7 6 0 0.553271 -0.014293 0.149251 8 1 0 0.617566 -0.090581 1.238532 9 6 0 1.832843 0.464399 -0.425613 10 1 0 1.803843 1.018097 -1.355729 11 6 0 3.125724 -0.074624 0.049689 12 1 0 3.352771 -1.029086 -0.437776 13 1 0 3.105562 -0.267662 1.122543 14 1 0 3.947338 0.605564 -0.170585 15 8 0 -1.852297 0.490155 0.320657 16 8 0 -2.362848 -0.566043 -0.510114 17 1 0 -3.299611 -0.362713 -0.458190 18 8 0 0.389696 -1.349289 -0.354690 19 8 0 -0.362967 -2.115975 0.584510 20 1 0 -1.262017 -1.929784 0.277967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0977086 1.2692017 0.8630038 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.6673271830 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.6561050862 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.73D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000983 -0.000642 -0.000944 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.002844 0.002112 0.004657 Ang= 0.67 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835157983 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0056 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176719 0.000624219 0.000161403 2 6 0.000640021 0.000953485 -0.000482447 3 1 0.000030875 0.000182509 0.000717067 4 1 -0.000464495 0.000700174 0.000038451 5 6 -0.001759853 0.001526055 0.002484484 6 1 -0.000129615 -0.000205213 -0.000799176 7 6 0.000732070 -0.001831599 -0.002753168 8 1 -0.000042916 0.000090466 0.000764170 9 6 0.001253960 0.001057439 -0.000311138 10 1 0.000056743 0.000467117 -0.000439328 11 6 0.000344600 0.000212574 -0.000132071 12 1 0.000388384 -0.000774399 -0.000168855 13 1 0.000129771 -0.000155738 0.000657943 14 1 0.000766136 0.000148345 -0.000079961 15 8 0.001192730 -0.002331424 -0.002922930 16 8 -0.000108305 0.001717493 0.002602683 17 1 -0.001681151 -0.001246697 -0.001120404 18 8 -0.000143291 -0.000436192 0.003385639 19 8 0.000187621 0.000444966 -0.002927296 20 1 -0.001570004 -0.001143581 0.001324935 ------------------------------------------------------------------- Cartesian Forces: Max 0.003385639 RMS 0.001222317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004030915 RMS 0.001057457 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00371 0.00395 0.00845 0.00880 Eigenvalues --- 0.00965 0.00972 0.01153 0.02467 0.04296 Eigenvalues --- 0.04843 0.05067 0.05283 0.05644 0.05696 Eigenvalues --- 0.07160 0.07340 0.07423 0.08403 0.14070 Eigenvalues --- 0.15512 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16054 0.16470 0.18922 Eigenvalues --- 0.19668 0.21011 0.22118 0.24601 0.27960 Eigenvalues --- 0.29046 0.29951 0.33127 0.33324 0.33586 Eigenvalues --- 0.33826 0.33975 0.34016 0.34100 0.34240 Eigenvalues --- 0.34324 0.34677 0.34932 0.35785 0.37310 Eigenvalues --- 0.39369 0.40636 0.51336 0.52531 RFO step: Lambda=-5.39443539D-04 EMin= 2.35268404D-03 Quartic linear search produced a step of 0.01876. Iteration 1 RMS(Cart)= 0.03365661 RMS(Int)= 0.00037318 Iteration 2 RMS(Cart)= 0.00046696 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05541 0.00034 -0.00003 -0.00068 -0.00071 2.05470 R2 2.05850 0.00071 -0.00003 0.00042 0.00039 2.05889 R3 2.05410 0.00076 -0.00004 0.00037 0.00034 2.05444 R4 2.86477 0.00247 -0.00005 0.00517 0.00511 2.86988 R5 2.06324 0.00080 -0.00003 0.00098 0.00095 2.06419 R6 2.88958 0.00259 -0.00004 0.00615 0.00611 2.89569 R7 2.69283 0.00051 -0.00007 -0.00226 -0.00234 2.69049 R8 2.06706 0.00075 -0.00002 0.00101 0.00099 2.06805 R9 2.80095 0.00303 -0.00004 0.00656 0.00652 2.80747 R10 2.71419 0.00060 -0.00008 -0.00252 -0.00260 2.71160 R11 2.04627 0.00061 -0.00003 0.00014 0.00010 2.04637 R12 2.79526 0.00172 -0.00005 0.00224 0.00219 2.79745 R13 2.07024 0.00083 -0.00004 0.00059 0.00055 2.07079 R14 2.06031 0.00067 -0.00004 0.00021 0.00017 2.06048 R15 2.05818 0.00069 -0.00004 0.00009 0.00005 2.05823 R16 2.71648 -0.00057 -0.00018 -0.00980 -0.00999 2.70649 R17 1.81410 0.00132 -0.00007 -0.00105 -0.00113 1.81297 R18 2.69669 0.00005 -0.00016 -0.00756 -0.00772 2.68897 R19 1.82916 0.00082 -0.00007 -0.00189 -0.00196 1.82720 A1 1.89009 -0.00039 0.00000 -0.00193 -0.00193 1.88816 A2 1.90257 -0.00047 0.00000 -0.00180 -0.00181 1.90076 A3 1.91993 0.00074 0.00000 0.00492 0.00492 1.92485 A4 1.89984 -0.00031 0.00001 -0.00232 -0.00231 1.89753 A5 1.92588 0.00007 -0.00002 -0.00087 -0.00089 1.92500 A6 1.92494 0.00033 0.00000 0.00185 0.00185 1.92678 A7 1.93706 -0.00022 -0.00001 0.00106 0.00107 1.93813 A8 1.94083 0.00096 -0.00004 0.00580 0.00575 1.94658 A9 1.81432 0.00050 0.00002 0.00745 0.00747 1.82179 A10 1.91064 -0.00034 -0.00002 -0.00597 -0.00601 1.90463 A11 1.88702 -0.00006 0.00001 -0.00521 -0.00522 1.88180 A12 1.97201 -0.00083 0.00004 -0.00274 -0.00276 1.96924 A13 1.90928 -0.00036 -0.00002 -0.00652 -0.00654 1.90274 A14 1.94293 0.00100 -0.00004 0.00627 0.00621 1.94913 A15 1.97003 -0.00069 0.00008 0.00040 0.00042 1.97046 A16 1.93693 -0.00039 -0.00003 -0.00312 -0.00314 1.93380 A17 1.86635 -0.00002 0.00001 -0.00439 -0.00439 1.86196 A18 1.83633 0.00044 0.00001 0.00736 0.00734 1.84367 A19 2.06595 -0.00002 0.00001 0.00025 0.00025 2.06620 A20 2.10859 0.00018 -0.00002 -0.00040 -0.00042 2.10817 A21 2.07802 -0.00016 0.00002 0.00006 0.00008 2.07810 A22 1.93441 0.00029 -0.00002 0.00084 0.00082 1.93523 A23 1.94395 0.00005 -0.00001 -0.00050 -0.00052 1.94343 A24 1.94635 0.00044 0.00001 0.00306 0.00307 1.94942 A25 1.86234 -0.00025 0.00000 -0.00157 -0.00157 1.86077 A26 1.87315 -0.00035 0.00001 -0.00139 -0.00138 1.87177 A27 1.90026 -0.00023 0.00001 -0.00069 -0.00068 1.89959 A28 1.88030 0.00328 0.00004 0.01323 0.01327 1.89357 A29 1.73118 0.00358 0.00009 0.02384 0.02393 1.75510 A30 1.90553 0.00395 0.00009 0.01646 0.01655 1.92208 A31 1.74987 0.00403 0.00013 0.02729 0.02742 1.77728 D1 -1.11206 0.00001 0.00002 0.00367 0.00368 -1.10838 D2 1.01937 0.00008 -0.00004 0.00081 0.00076 1.02012 D3 -3.13678 -0.00010 0.00000 0.00517 0.00518 -3.13161 D4 3.08679 -0.00003 0.00003 0.00349 0.00352 3.09031 D5 -1.06497 0.00005 -0.00003 0.00064 0.00060 -1.06437 D6 1.06207 -0.00013 0.00001 0.00500 0.00502 1.06708 D7 0.98714 0.00010 0.00003 0.00576 0.00579 0.99293 D8 3.11857 0.00018 -0.00003 0.00290 0.00286 3.12143 D9 -1.03758 0.00000 0.00001 0.00726 0.00728 -1.03030 D10 1.04999 0.00029 0.00011 -0.03585 -0.03575 1.01424 D11 -1.09700 0.00036 0.00019 -0.03159 -0.03139 -1.12839 D12 3.12563 -0.00042 0.00015 -0.04553 -0.04537 3.08025 D13 -3.08652 0.00042 0.00006 -0.03473 -0.03470 -3.12121 D14 1.04968 0.00049 0.00014 -0.03048 -0.03034 1.01934 D15 -1.01088 -0.00029 0.00010 -0.04442 -0.04432 -1.05520 D16 -0.98253 -0.00044 0.00008 -0.04735 -0.04726 -1.02980 D17 -3.12952 -0.00037 0.00017 -0.04309 -0.04291 3.11076 D18 1.09311 -0.00115 0.00013 -0.05704 -0.05689 1.03621 D19 2.77952 0.00003 -0.00004 0.02501 0.02496 2.80448 D20 0.71993 0.00006 -0.00005 0.02242 0.02238 0.74231 D21 -1.39747 0.00106 -0.00006 0.03533 0.03526 -1.36221 D22 -0.51436 0.00004 -0.00001 0.00362 0.00359 -0.51077 D23 2.89304 0.00006 -0.00003 0.00399 0.00394 2.89698 D24 -2.64542 0.00008 0.00007 0.00978 0.00985 -2.63557 D25 0.76197 0.00011 0.00005 0.01015 0.01020 0.77217 D26 1.62518 0.00005 0.00007 0.01238 0.01247 1.63766 D27 -1.25061 0.00007 0.00005 0.01275 0.01283 -1.23778 D28 -1.52401 0.00086 -0.00015 0.02042 0.02028 -1.50373 D29 0.57639 -0.00002 -0.00012 0.00964 0.00953 0.58592 D30 2.63719 -0.00027 -0.00015 0.00760 0.00745 2.64464 D31 1.43073 -0.00011 -0.00003 -0.00834 -0.00836 1.42237 D32 -0.63985 -0.00002 -0.00001 -0.00659 -0.00660 -0.64645 D33 -2.76670 -0.00006 -0.00002 -0.00751 -0.00753 -2.77422 D34 -1.44326 -0.00010 -0.00004 -0.00799 -0.00803 -1.45129 D35 2.76935 -0.00001 -0.00003 -0.00624 -0.00627 2.76308 D36 0.64250 -0.00006 -0.00004 -0.00716 -0.00720 0.63531 D37 -2.51854 0.00005 -0.00004 0.02350 0.02346 -2.49508 D38 1.54884 0.00005 0.00182 0.00428 0.00610 1.55494 Item Value Threshold Converged? Maximum Force 0.004031 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.126015 0.001800 NO RMS Displacement 0.033657 0.001200 NO Predicted change in Energy=-2.760479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.510952 2.751934 0.012668 2 6 0 -0.421542 2.314326 0.360777 3 1 0 -0.388454 2.264438 1.448651 4 1 0 -1.245212 2.959752 0.065973 5 6 0 -0.602087 0.924844 -0.224989 6 1 0 -0.688810 0.966067 -1.313083 7 6 0 0.560618 0.000444 0.151367 8 1 0 0.632734 -0.056029 1.241892 9 6 0 1.842978 0.463438 -0.438839 10 1 0 1.812110 1.009035 -1.373733 11 6 0 3.135250 -0.084063 0.032011 12 1 0 3.346473 -1.049204 -0.442010 13 1 0 3.122977 -0.261154 1.107823 14 1 0 3.964656 0.580723 -0.205540 15 8 0 -1.851030 0.481371 0.295132 16 8 0 -2.329293 -0.591392 -0.524425 17 1 0 -3.270971 -0.407934 -0.522294 18 8 0 0.380844 -1.342975 -0.319686 19 8 0 -0.378322 -2.094091 0.620659 20 1 0 -1.283188 -1.926724 0.323799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087301 0.000000 3 H 1.763131 1.089520 0.000000 4 H 1.769221 1.087160 1.768981 0.000000 5 C 2.152578 1.518677 2.154349 2.153862 0.000000 6 H 2.527126 2.165882 3.066457 2.487200 1.092323 7 C 2.755431 2.522408 2.776572 3.467827 1.532332 8 H 3.067650 2.739789 2.543648 3.742246 2.153748 9 C 2.686143 3.032032 3.433003 4.002916 2.497392 10 H 2.579305 3.114725 3.792674 3.901957 2.674892 11 C 3.863961 4.302456 4.465291 5.334268 3.879643 12 H 4.763986 5.114268 5.338962 6.116646 4.419852 13 H 4.135304 4.444636 4.338771 5.526370 4.130264 14 H 4.085320 4.750245 4.951850 5.733780 4.579731 15 O 3.288495 2.325397 2.578578 2.561621 1.423746 16 O 4.419648 3.586962 3.976890 3.759578 2.317731 17 H 4.957206 4.038535 4.397170 3.973798 2.997938 18 O 4.110434 3.805615 4.090509 4.615870 2.473484 19 O 4.964314 4.416282 4.436491 5.157568 3.143113 20 H 5.020515 4.327853 4.430765 4.893421 2.982701 6 7 8 9 10 6 H 0.000000 7 C 2.153628 0.000000 8 H 3.052712 1.094364 0.000000 9 C 2.725231 1.485649 2.135274 0.000000 10 H 2.502025 2.215721 3.060520 1.082892 0.000000 11 C 4.187540 2.578782 2.779782 1.480347 2.218486 12 H 4.593865 3.035597 3.344594 2.132744 2.731067 13 H 4.679378 2.747531 2.502272 2.134384 3.080564 14 H 4.798946 3.471539 3.688119 2.137686 2.486278 15 O 2.042557 2.463332 2.711870 3.766262 4.059820 16 O 2.395588 3.026310 3.489999 4.304397 4.520388 17 H 3.029981 3.911735 4.298267 5.188326 5.345135 18 O 2.731789 1.434916 2.039167 2.327050 2.948133 19 O 3.633225 2.342844 2.358360 3.549319 4.290103 20 H 3.376522 2.672700 2.830750 4.008416 4.591423 11 12 13 14 15 11 C 0.000000 12 H 1.095814 0.000000 13 H 1.090359 1.752985 0.000000 14 H 1.089167 1.759184 1.772598 0.000000 15 O 5.025131 5.468097 5.094366 5.838043 0.000000 16 O 5.516180 5.694796 5.700925 6.410096 1.432212 17 H 6.438309 6.648928 6.600106 7.309725 1.864211 18 O 3.048820 2.982653 3.275273 4.069072 2.947457 19 O 4.090466 4.011877 3.981970 5.167078 2.984601 20 H 4.796158 4.773915 4.775260 5.840150 2.474306 16 17 18 19 20 16 O 0.000000 17 H 0.959385 0.000000 18 O 2.819865 3.775064 0.000000 19 O 2.715807 3.537921 1.422940 0.000000 20 H 1.896558 2.640810 1.877189 0.966912 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.515661 2.748226 0.021016 2 6 0 -0.418465 2.311764 0.366176 3 1 0 -0.387031 2.257689 1.453899 4 1 0 -1.240025 2.960462 0.072666 5 6 0 -0.601838 0.924980 -0.225079 6 1 0 -0.686931 0.970532 -1.313129 7 6 0 0.557907 -0.003889 0.149401 8 1 0 0.628349 -0.064662 1.239804 9 6 0 1.842303 0.457952 -0.437272 10 1 0 1.814176 1.007149 -1.370143 11 6 0 3.132473 -0.094718 0.033303 12 1 0 3.341824 -1.058618 -0.444063 13 1 0 3.118230 -0.275831 1.108421 14 1 0 3.963953 0.568774 -0.200586 15 8 0 -1.852668 0.482837 0.291629 16 8 0 -2.332600 -0.585567 -0.532634 17 1 0 -3.273795 -0.399641 -0.531117 18 8 0 0.375266 -1.345044 -0.326968 19 8 0 -0.387185 -2.097700 0.609481 20 1 0 -1.291192 -1.926834 0.311998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0906961 1.2698590 0.8643613 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.7476557728 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.7364836453 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001419 0.001404 0.000710 Ang= 0.24 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835266407 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000610476 -0.000008018 -0.000408950 2 6 -0.000491963 -0.000902091 0.000060939 3 1 -0.000023750 0.000036458 0.000622287 4 1 -0.000470234 0.000437824 -0.000168911 5 6 -0.000209603 -0.000316400 -0.001046721 6 1 0.000096862 0.000377034 -0.000886197 7 6 -0.000218329 -0.000986932 0.000531572 8 1 0.000257588 0.000219136 0.000918589 9 6 -0.000503366 -0.000069038 0.000091646 10 1 -0.000111752 0.000584447 -0.000322104 11 6 -0.000084280 0.000044365 -0.000050876 12 1 0.000130378 -0.000622993 -0.000169251 13 1 0.000087365 -0.000120797 0.000655338 14 1 0.000470206 0.000348223 -0.000172231 15 8 -0.001097148 0.000784299 0.001332717 16 8 0.001414252 -0.000671208 -0.000809745 17 1 -0.001695572 0.001257440 0.000196330 18 8 -0.000240847 -0.000510658 -0.000926004 19 8 0.003022370 -0.001191035 0.002165099 20 1 -0.000942653 0.001309946 -0.001613525 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022370 RMS 0.000833503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002956238 RMS 0.000900452 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -1.08D-04 DEPred=-2.76D-04 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.51D-01 DXMaxT set to 2.50D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00369 0.00378 0.00820 0.00874 Eigenvalues --- 0.00967 0.01009 0.01421 0.02077 0.04206 Eigenvalues --- 0.04740 0.04971 0.05404 0.05634 0.05676 Eigenvalues --- 0.07141 0.07332 0.07689 0.08529 0.14368 Eigenvalues --- 0.15516 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16033 0.16267 0.17435 0.19097 Eigenvalues --- 0.19769 0.21934 0.22557 0.26190 0.26878 Eigenvalues --- 0.29321 0.31180 0.33199 0.33324 0.33421 Eigenvalues --- 0.33881 0.33982 0.34040 0.34107 0.34238 Eigenvalues --- 0.34319 0.34801 0.35452 0.36713 0.37953 Eigenvalues --- 0.39332 0.40633 0.51523 0.54240 RFO step: Lambda=-2.58918027D-04 EMin= 2.38650858D-03 Quartic linear search produced a step of -0.37455. Iteration 1 RMS(Cart)= 0.03908204 RMS(Int)= 0.00111335 Iteration 2 RMS(Cart)= 0.00115811 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05470 0.00065 0.00027 0.00000 0.00027 2.05497 R2 2.05889 0.00062 -0.00015 0.00091 0.00077 2.05966 R3 2.05444 0.00066 -0.00013 0.00089 0.00076 2.05520 R4 2.86988 -0.00040 -0.00191 0.00274 0.00082 2.87071 R5 2.06419 0.00089 -0.00036 0.00195 0.00160 2.06579 R6 2.89569 0.00229 -0.00229 0.00891 0.00662 2.90231 R7 2.69049 0.00105 0.00087 -0.00157 -0.00069 2.68980 R8 2.06805 0.00092 -0.00037 0.00208 0.00171 2.06976 R9 2.80747 0.00003 -0.00244 0.00499 0.00255 2.81002 R10 2.71160 0.00026 0.00097 -0.00321 -0.00224 2.70936 R11 2.04637 0.00058 -0.00004 0.00058 0.00054 2.04691 R12 2.79745 0.00074 -0.00082 0.00236 0.00154 2.79899 R13 2.07079 0.00065 -0.00021 0.00106 0.00085 2.07164 R14 2.06048 0.00067 -0.00006 0.00077 0.00071 2.06119 R15 2.05823 0.00061 -0.00002 0.00053 0.00051 2.05874 R16 2.70649 0.00001 0.00374 -0.01108 -0.00734 2.69915 R17 1.81297 0.00191 0.00042 0.00008 0.00050 1.81348 R18 2.68897 -0.00081 0.00289 -0.01039 -0.00749 2.68147 R19 1.82720 0.00160 0.00073 -0.00081 -0.00008 1.82712 A1 1.88816 0.00017 0.00072 -0.00111 -0.00039 1.88777 A2 1.90076 0.00014 0.00068 -0.00127 -0.00059 1.90017 A3 1.92485 -0.00054 -0.00184 0.00206 0.00022 1.92506 A4 1.89753 -0.00008 0.00087 -0.00170 -0.00083 1.89670 A5 1.92500 0.00017 0.00033 -0.00026 0.00008 1.92507 A6 1.92678 0.00014 -0.00069 0.00215 0.00146 1.92824 A7 1.93813 0.00040 -0.00040 -0.00272 -0.00314 1.93499 A8 1.94658 -0.00161 -0.00216 -0.00156 -0.00372 1.94286 A9 1.82179 -0.00133 -0.00280 0.00111 -0.00168 1.82011 A10 1.90463 0.00021 0.00225 -0.00280 -0.00057 1.90407 A11 1.88180 -0.00030 0.00196 -0.00182 0.00014 1.88194 A12 1.96924 0.00264 0.00103 0.00792 0.00897 1.97822 A13 1.90274 0.00016 0.00245 -0.00411 -0.00168 1.90106 A14 1.94913 -0.00157 -0.00232 -0.00022 -0.00255 1.94658 A15 1.97046 0.00247 -0.00016 0.00899 0.00885 1.97931 A16 1.93380 0.00033 0.00117 -0.00603 -0.00488 1.92892 A17 1.86196 -0.00044 0.00164 -0.00201 -0.00037 1.86160 A18 1.84367 -0.00090 -0.00275 0.00334 0.00060 1.84427 A19 2.06620 -0.00008 -0.00010 0.00026 0.00016 2.06637 A20 2.10817 -0.00003 0.00016 -0.00061 -0.00045 2.10772 A21 2.07810 0.00013 -0.00003 0.00109 0.00105 2.07915 A22 1.93523 0.00007 -0.00031 0.00071 0.00040 1.93563 A23 1.94343 0.00011 0.00019 -0.00025 -0.00006 1.94337 A24 1.94942 -0.00003 -0.00115 0.00264 0.00149 1.95091 A25 1.86077 -0.00011 0.00059 -0.00170 -0.00111 1.85965 A26 1.87177 -0.00001 0.00052 -0.00108 -0.00056 1.87121 A27 1.89959 -0.00004 0.00025 -0.00056 -0.00030 1.89928 A28 1.89357 0.00070 -0.00497 0.01301 0.00804 1.90160 A29 1.75510 -0.00154 -0.00896 0.01572 0.00676 1.76186 A30 1.92208 -0.00088 -0.00620 0.01183 0.00563 1.92771 A31 1.77728 -0.00296 -0.01027 0.01330 0.00303 1.78031 D1 -1.10838 -0.00010 -0.00138 0.00268 0.00130 -1.10708 D2 1.02012 -0.00067 -0.00028 -0.00393 -0.00420 1.01592 D3 -3.13161 0.00079 -0.00194 0.00548 0.00353 -3.12808 D4 3.09031 -0.00007 -0.00132 0.00292 0.00160 3.09191 D5 -1.06437 -0.00065 -0.00022 -0.00369 -0.00390 -1.06827 D6 1.06708 0.00082 -0.00188 0.00572 0.00383 1.07091 D7 0.99293 -0.00018 -0.00217 0.00382 0.00165 0.99458 D8 3.12143 -0.00075 -0.00107 -0.00279 -0.00385 3.11758 D9 -1.03030 0.00071 -0.00273 0.00661 0.00388 -1.02642 D10 1.01424 -0.00065 0.01339 -0.01564 -0.00225 1.01199 D11 -1.12839 -0.00013 0.01176 -0.00501 0.00674 -1.12165 D12 3.08025 0.00043 0.01700 -0.01532 0.00167 3.08193 D13 -3.12121 -0.00108 0.01300 -0.02209 -0.00909 -3.13031 D14 1.01934 -0.00056 0.01136 -0.01146 -0.00010 1.01924 D15 -1.05520 0.00000 0.01660 -0.02177 -0.00517 -1.06037 D16 -1.02980 0.00038 0.01770 -0.02122 -0.00351 -1.03331 D17 3.11076 0.00090 0.01607 -0.01059 0.00548 3.11624 D18 1.03621 0.00146 0.02131 -0.02089 0.00041 1.03663 D19 2.80448 -0.00067 -0.00935 -0.02472 -0.03407 2.77042 D20 0.74231 -0.00032 -0.00838 -0.02131 -0.02969 0.71262 D21 -1.36221 -0.00203 -0.01321 -0.02150 -0.03471 -1.39691 D22 -0.51077 -0.00059 -0.00135 0.00820 0.00687 -0.50390 D23 2.89698 -0.00067 -0.00148 0.00491 0.00344 2.90042 D24 -2.63557 0.00006 -0.00369 0.01785 0.01415 -2.62142 D25 0.77217 -0.00001 -0.00382 0.01455 0.01073 0.78290 D26 1.63766 0.00092 -0.00467 0.02131 0.01663 1.65428 D27 -1.23778 0.00085 -0.00480 0.01801 0.01320 -1.22458 D28 -1.50373 -0.00157 -0.00760 -0.02793 -0.03552 -1.53925 D29 0.58592 -0.00022 -0.00357 -0.02905 -0.03262 0.55330 D30 2.64464 -0.00050 -0.00279 -0.03530 -0.03810 2.60655 D31 1.42237 -0.00004 0.00313 -0.00947 -0.00633 1.41603 D32 -0.64645 -0.00003 0.00247 -0.00763 -0.00516 -0.65161 D33 -2.77422 -0.00003 0.00282 -0.00861 -0.00579 -2.78001 D34 -1.45129 -0.00008 0.00301 -0.01266 -0.00965 -1.46094 D35 2.76308 -0.00007 0.00235 -0.01082 -0.00848 2.75460 D36 0.63531 -0.00007 0.00270 -0.01180 -0.00910 0.62621 D37 -2.49508 0.00067 -0.00879 0.11402 0.10524 -2.38984 D38 1.55494 -0.00023 -0.00229 -0.03035 -0.03264 1.52230 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.193251 0.001800 NO RMS Displacement 0.039028 0.001200 NO Predicted change in Energy=-1.928935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.507267 2.739072 0.013381 2 6 0 -0.425995 2.303497 0.362418 3 1 0 -0.391688 2.253909 1.450675 4 1 0 -1.248265 2.952085 0.069164 5 6 0 -0.610371 0.913853 -0.222899 6 1 0 -0.696421 0.958246 -1.311771 7 6 0 0.558571 -0.009292 0.151492 8 1 0 0.634951 -0.060879 1.242878 9 6 0 1.838613 0.464248 -0.438779 10 1 0 1.803049 1.019075 -1.368391 11 6 0 3.134860 -0.081061 0.026212 12 1 0 3.346892 -1.045482 -0.449953 13 1 0 3.127033 -0.260759 1.102013 14 1 0 3.962842 0.585420 -0.212782 15 8 0 -1.862051 0.477557 0.295708 16 8 0 -2.374054 -0.561068 -0.540494 17 1 0 -3.296917 -0.305670 -0.603941 18 8 0 0.392541 -1.355475 -0.313060 19 8 0 -0.315202 -2.126774 0.644898 20 1 0 -1.234969 -1.957693 0.399383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087442 0.000000 3 H 1.763325 1.089926 0.000000 4 H 1.769287 1.087562 1.769109 0.000000 5 C 2.153223 1.519112 2.155093 2.155597 0.000000 6 H 2.525120 2.164657 3.066385 2.487349 1.093168 7 C 2.752310 2.522470 2.777220 3.470041 1.535836 8 H 3.060668 2.736986 2.540750 3.741932 2.156254 9 C 2.674276 3.025426 3.427414 3.997018 2.499254 10 H 2.558659 3.100658 3.780056 3.887623 2.673541 11 C 3.854550 4.298702 4.462927 5.330441 3.883126 12 H 4.754050 5.109822 5.336230 6.112732 4.421592 13 H 4.128835 4.443694 4.338953 5.525610 4.135613 14 H 4.078035 4.748109 4.951048 5.730291 4.585003 15 O 3.287525 2.323954 2.579020 2.559559 1.423380 16 O 4.415848 3.579933 3.977264 3.739161 2.320956 17 H 4.911553 3.997974 4.383292 3.906790 2.974887 18 O 4.109141 3.809770 4.093096 4.625301 2.482702 19 O 4.975110 4.440650 4.454830 5.195853 3.175785 20 H 5.024339 4.337458 4.421983 4.920888 3.003853 6 7 8 9 10 6 H 0.000000 7 C 2.156914 0.000000 8 H 3.055716 1.095270 0.000000 9 C 2.726270 1.487000 2.133666 0.000000 10 H 2.500852 2.217276 3.057692 1.083179 0.000000 11 C 4.189161 2.580331 2.780329 1.481160 2.220120 12 H 4.594131 3.034824 3.345107 2.134084 2.736672 13 H 4.683069 2.750222 2.504050 2.135346 3.081202 14 H 4.801616 3.474973 3.689378 2.139651 2.487608 15 O 2.042974 2.473304 2.724347 3.772872 4.061457 16 O 2.391158 3.063265 3.533372 4.336840 4.542076 17 H 2.976757 3.939963 4.350890 5.195548 5.324377 18 O 2.745281 1.433730 2.038549 2.327728 2.956644 19 O 3.673041 2.343215 2.351232 3.539303 4.293796 20 H 3.423563 2.659793 2.793920 4.001902 4.606053 11 12 13 14 15 11 C 0.000000 12 H 1.096265 0.000000 13 H 1.090735 1.752920 0.000000 14 H 1.089436 1.759399 1.772931 0.000000 15 O 5.035256 5.478024 5.107465 5.848040 0.000000 16 O 5.558749 5.742132 5.748911 6.448107 1.428329 17 H 6.466474 6.686645 6.646760 7.324694 1.865919 18 O 3.042950 2.973722 3.267764 4.064994 2.968803 19 O 4.058404 3.972257 3.942074 5.137438 3.049134 20 H 4.770368 4.748363 4.732899 5.818884 2.516828 16 17 18 19 20 16 O 0.000000 17 H 0.959650 0.000000 18 O 2.887362 3.846921 0.000000 19 O 2.845253 3.710343 1.418974 0.000000 20 H 2.032596 2.826211 1.875908 0.966870 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.455625 2.748682 0.040712 2 6 0 -0.468862 2.292491 0.386750 3 1 0 -0.430875 2.230624 1.474256 4 1 0 -1.303258 2.929800 0.103180 5 6 0 -0.630072 0.906826 -0.214621 6 1 0 -0.719703 0.962587 -1.302680 7 6 0 0.556020 0.000219 0.145994 8 1 0 0.636116 -0.062936 1.236504 9 6 0 1.825936 0.503387 -0.441630 10 1 0 1.778142 1.068475 -1.364489 11 6 0 3.132844 -0.024282 0.013770 12 1 0 3.360719 -0.979072 -0.474335 13 1 0 3.130979 -0.216829 1.087373 14 1 0 3.948258 0.659589 -0.219237 15 8 0 -1.872476 0.442248 0.301721 16 8 0 -2.368133 -0.595324 -0.545565 17 1 0 -3.295540 -0.355627 -0.603784 18 8 0 0.412694 -1.343099 -0.334147 19 8 0 -0.278787 -2.138150 0.616240 20 1 0 -1.202039 -1.982536 0.374931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0743302 1.2562884 0.8576412 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 506.0672256857 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 = 506.0560283225 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.003792 -0.002523 -0.011212 Ang= -1.39 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835045511 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000556909 0.000087382 -0.000254379 2 6 0.000103900 -0.000599377 0.000260524 3 1 -0.000042724 0.000029907 0.000402774 4 1 -0.000343185 0.000065998 -0.000200501 5 6 0.000337623 -0.000037020 -0.002300577 6 1 0.000100738 0.000101390 -0.000300497 7 6 0.000085763 0.000760608 0.001887389 8 1 0.000010020 0.000075505 0.000442713 9 6 -0.000642935 -0.000111811 -0.000051036 10 1 -0.000010979 0.000421613 -0.000151970 11 6 -0.000237011 -0.000186689 -0.000111306 12 1 0.000008387 -0.000356292 -0.000083758 13 1 0.000054826 -0.000040944 0.000472047 14 1 0.000170423 0.000344369 -0.000156383 15 8 -0.000505602 0.001030691 0.002815326 16 8 0.003474288 -0.003976351 -0.000706138 17 1 -0.001239213 0.001382490 0.000429316 18 8 0.000453229 0.000297119 -0.003384806 19 8 -0.001346515 0.000336069 0.002545654 20 1 -0.000987943 0.000375345 -0.001554392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976351 RMS 0.001134525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004536423 RMS 0.001386867 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 6 5 DE= 2.21D-04 DEPred=-1.93D-04 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.46D-01 DXMaxT set to 1.25D-01 ITU= -1 0 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.71697. Iteration 1 RMS(Cart)= 0.02778597 RMS(Int)= 0.00057632 Iteration 2 RMS(Cart)= 0.00060913 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 0.00059 -0.00019 0.00000 -0.00019 2.05478 R2 2.05966 0.00040 -0.00055 0.00000 -0.00055 2.05911 R3 2.05520 0.00035 -0.00054 0.00000 -0.00054 2.05465 R4 2.87071 -0.00027 -0.00059 0.00000 -0.00059 2.87012 R5 2.06579 0.00029 -0.00115 0.00000 -0.00115 2.06464 R6 2.90231 -0.00305 -0.00475 0.00000 -0.00475 2.89756 R7 2.68980 -0.00011 0.00050 0.00000 0.00050 2.69029 R8 2.06976 0.00044 -0.00123 0.00000 -0.00123 2.06853 R9 2.81002 -0.00050 -0.00183 0.00000 -0.00183 2.80819 R10 2.70936 0.00005 0.00161 0.00000 0.00161 2.71096 R11 2.04691 0.00035 -0.00039 0.00000 -0.00039 2.04652 R12 2.79899 0.00012 -0.00110 0.00000 -0.00110 2.79788 R13 2.07164 0.00035 -0.00061 0.00000 -0.00061 2.07103 R14 2.06119 0.00047 -0.00051 0.00000 -0.00051 2.06068 R15 2.05874 0.00038 -0.00036 0.00000 -0.00036 2.05837 R16 2.69915 0.00125 0.00526 0.00000 0.00526 2.70441 R17 1.81348 0.00153 -0.00036 0.00000 -0.00036 1.81312 R18 2.68147 0.00145 0.00537 0.00000 0.00537 2.68685 R19 1.82712 0.00140 0.00006 0.00000 0.00006 1.82718 A1 1.88777 0.00007 0.00028 0.00000 0.00028 1.88805 A2 1.90017 0.00020 0.00043 0.00000 0.00043 1.90059 A3 1.92506 -0.00020 -0.00016 0.00000 -0.00016 1.92491 A4 1.89670 0.00006 0.00060 0.00000 0.00060 1.89729 A5 1.92507 0.00015 -0.00005 0.00000 -0.00005 1.92502 A6 1.92824 -0.00027 -0.00105 0.00000 -0.00105 1.92720 A7 1.93499 -0.00078 0.00225 0.00000 0.00225 1.93724 A8 1.94286 0.00220 0.00267 0.00000 0.00267 1.94553 A9 1.82011 0.00149 0.00120 0.00000 0.00120 1.82131 A10 1.90407 0.00008 0.00041 0.00000 0.00041 1.90447 A11 1.88194 0.00136 -0.00010 0.00000 -0.00010 1.88184 A12 1.97822 -0.00436 -0.00643 0.00000 -0.00643 1.97178 A13 1.90106 -0.00011 0.00120 0.00000 0.00121 1.90227 A14 1.94658 0.00238 0.00183 0.00000 0.00183 1.94841 A15 1.97931 -0.00454 -0.00635 0.00000 -0.00635 1.97296 A16 1.92892 -0.00060 0.00350 0.00000 0.00350 1.93242 A17 1.86160 0.00145 0.00026 0.00000 0.00026 1.86186 A18 1.84427 0.00140 -0.00043 0.00000 -0.00043 1.84384 A19 2.06637 0.00008 -0.00012 0.00000 -0.00012 2.06625 A20 2.10772 -0.00016 0.00032 0.00000 0.00033 2.10804 A21 2.07915 0.00009 -0.00076 0.00000 -0.00076 2.07840 A22 1.93563 0.00003 -0.00029 0.00000 -0.00029 1.93534 A23 1.94337 0.00010 0.00004 0.00000 0.00004 1.94341 A24 1.95091 -0.00027 -0.00107 0.00000 -0.00107 1.94985 A25 1.85965 -0.00003 0.00080 0.00000 0.00080 1.86045 A26 1.87121 0.00013 0.00040 0.00000 0.00040 1.87161 A27 1.89928 0.00005 0.00022 0.00000 0.00022 1.89950 A28 1.90160 -0.00332 -0.00576 0.00000 -0.00576 1.89584 A29 1.76186 -0.00204 -0.00484 0.00000 -0.00484 1.75702 A30 1.92771 -0.00335 -0.00404 0.00000 -0.00404 1.92367 A31 1.78031 -0.00196 -0.00217 0.00000 -0.00217 1.77814 D1 -1.10708 0.00034 -0.00093 0.00000 -0.00093 -1.10801 D2 1.01592 0.00141 0.00301 0.00000 0.00301 1.01893 D3 -3.12808 -0.00170 -0.00253 0.00000 -0.00253 -3.13061 D4 3.09191 0.00029 -0.00114 0.00000 -0.00114 3.09076 D5 -1.06827 0.00136 0.00280 0.00000 0.00280 -1.06548 D6 1.07091 -0.00176 -0.00275 0.00000 -0.00275 1.06817 D7 0.99458 0.00028 -0.00118 0.00000 -0.00118 0.99340 D8 3.11758 0.00136 0.00276 0.00000 0.00276 3.12034 D9 -1.02642 -0.00176 -0.00278 0.00000 -0.00278 -1.02920 D10 1.01199 0.00092 0.00162 0.00000 0.00162 1.01361 D11 -1.12165 0.00019 -0.00483 0.00000 -0.00483 -1.12648 D12 3.08193 -0.00018 -0.00120 0.00000 -0.00120 3.08073 D13 -3.13031 0.00144 0.00652 0.00000 0.00652 -3.12379 D14 1.01924 0.00072 0.00007 0.00000 0.00007 1.01931 D15 -1.06037 0.00035 0.00370 0.00000 0.00370 -1.05667 D16 -1.03331 0.00039 0.00252 0.00000 0.00252 -1.03079 D17 3.11624 -0.00033 -0.00393 0.00000 -0.00393 3.11231 D18 1.03663 -0.00070 -0.00030 0.00000 -0.00030 1.03633 D19 2.77042 0.00160 0.02443 0.00000 0.02443 2.79484 D20 0.71262 0.00112 0.02129 0.00000 0.02129 0.73391 D21 -1.39691 0.00284 0.02488 0.00000 0.02488 -1.37203 D22 -0.50390 0.00153 -0.00492 0.00000 -0.00493 -0.50883 D23 2.90042 0.00150 -0.00247 0.00000 -0.00247 2.89795 D24 -2.62142 0.00047 -0.01015 0.00000 -0.01015 -2.63157 D25 0.78290 0.00044 -0.00769 0.00000 -0.00769 0.77521 D26 1.65428 -0.00170 -0.01192 0.00000 -0.01192 1.64236 D27 -1.22458 -0.00174 -0.00946 0.00000 -0.00946 -1.23404 D28 -1.53925 0.00324 0.02547 0.00000 0.02547 -1.51378 D29 0.55330 0.00139 0.02339 0.00000 0.02339 0.57669 D30 2.60655 0.00206 0.02731 0.00000 0.02732 2.63386 D31 1.41603 -0.00002 0.00454 0.00000 0.00454 1.42057 D32 -0.65161 -0.00007 0.00370 0.00000 0.00370 -0.64791 D33 -2.78001 -0.00002 0.00415 0.00000 0.00415 -2.77586 D34 -1.46094 -0.00005 0.00692 0.00000 0.00692 -1.45402 D35 2.75460 -0.00010 0.00608 0.00000 0.00608 2.76068 D36 0.62621 -0.00005 0.00653 0.00000 0.00653 0.63273 D37 -2.38984 0.00027 -0.07545 0.00000 -0.07545 -2.46529 D38 1.52230 0.00115 0.02340 0.00000 0.02340 1.54570 Item Value Threshold Converged? Maximum Force 0.004536 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.138585 0.001800 NO RMS Displacement 0.027928 0.001200 NO Predicted change in Energy=-5.390129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.509954 2.748321 0.012880 2 6 0 -0.422747 2.311274 0.361262 3 1 0 -0.389301 2.261470 1.449244 4 1 0 -1.246035 2.957584 0.066907 5 6 0 -0.604362 0.921743 -0.224377 6 1 0 -0.690910 0.963862 -1.312691 7 6 0 0.560126 -0.002288 0.151412 8 1 0 0.633467 -0.057381 1.242183 9 6 0 1.841825 0.463707 -0.438829 10 1 0 1.809620 1.011922 -1.372240 11 6 0 3.135235 -0.083162 0.030355 12 1 0 3.346695 -1.048098 -0.444273 13 1 0 3.124229 -0.260991 1.106167 14 1 0 3.964230 0.582113 -0.207611 15 8 0 -1.854072 0.480284 0.295331 16 8 0 -2.341962 -0.582932 -0.529059 17 1 0 -3.279353 -0.379006 -0.545672 18 8 0 0.384252 -1.346510 -0.317795 19 8 0 -0.360427 -2.103516 0.627700 20 1 0 -1.269781 -1.935590 0.345259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087341 0.000000 3 H 1.763186 1.089635 0.000000 4 H 1.769240 1.087274 1.769017 0.000000 5 C 2.152760 1.518800 2.154560 2.154353 0.000000 6 H 2.526561 2.165537 3.066438 2.487244 1.092562 7 C 2.754552 2.522428 2.776757 3.468457 1.533324 8 H 3.065681 2.739002 2.542833 3.742167 2.154461 9 C 2.682793 3.030171 3.431428 4.001259 2.497923 10 H 2.573474 3.110757 3.789115 3.897919 2.674515 11 C 3.861307 4.301401 4.464627 5.333197 3.880632 12 H 4.761184 5.113018 5.338193 6.115550 4.420348 13 H 4.133481 4.444374 4.338825 5.526164 4.131779 14 H 4.083270 4.749650 4.951630 5.732807 4.581229 15 O 3.288220 2.324987 2.578700 2.561035 1.423643 16 O 4.418639 3.585037 3.977084 3.753862 2.318649 17 H 4.944796 4.027448 4.393656 3.955056 2.991782 18 O 4.110083 3.806803 4.091250 4.618555 2.476097 19 O 4.967482 4.423261 4.441719 5.168512 3.152417 20 H 5.021648 4.330540 4.428243 4.901142 2.988582 6 7 8 9 10 6 H 0.000000 7 C 2.154561 0.000000 8 H 3.053570 1.094621 0.000000 9 C 2.725534 1.486032 2.134822 0.000000 10 H 2.501701 2.216162 3.059730 1.082973 0.000000 11 C 4.188008 2.579221 2.779934 1.480577 2.218949 12 H 4.593950 3.035379 3.344736 2.133123 2.732654 13 H 4.680430 2.748292 2.502769 2.134656 3.080747 14 H 4.799714 3.472512 3.688473 2.138242 2.486652 15 O 2.042677 2.466159 2.715411 3.768146 4.060304 16 O 2.394290 3.036825 3.502382 4.313661 4.526605 17 H 3.015237 3.920388 4.313934 5.191151 5.339995 18 O 2.735619 1.434580 2.038993 2.327242 2.950547 19 O 3.644604 2.342953 2.356285 3.546552 4.291248 20 H 3.389795 2.669043 2.820371 4.006683 4.595687 11 12 13 14 15 11 C 0.000000 12 H 1.095942 0.000000 13 H 1.090465 1.752967 0.000000 14 H 1.089243 1.759245 1.772692 0.000000 15 O 5.028008 5.470917 5.098080 5.840886 0.000000 16 O 5.528327 5.708273 5.714618 6.420959 1.431113 17 H 6.447191 6.660516 6.614255 7.314884 1.864696 18 O 3.047156 2.980119 3.273147 4.067919 2.953505 19 O 4.081458 4.000723 3.970725 5.158779 3.002909 20 H 4.789031 4.766849 4.763463 5.834325 2.486028 16 17 18 19 20 16 O 0.000000 17 H 0.959460 0.000000 18 O 2.839002 3.796050 0.000000 19 O 2.752589 3.587599 1.421817 0.000000 20 H 1.934861 2.693528 1.876827 0.966900 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.498905 2.748503 0.026590 2 6 0 -0.432567 2.306513 0.372011 3 1 0 -0.399301 2.250206 1.459681 4 1 0 -1.257731 2.952089 0.081319 5 6 0 -0.609772 0.920017 -0.222112 6 1 0 -0.696117 0.968478 -1.310178 7 6 0 0.557409 -0.002731 0.148438 8 1 0 0.630585 -0.064222 1.238878 9 6 0 1.837864 0.470737 -0.438550 10 1 0 1.804274 1.024508 -1.368625 11 6 0 3.132789 -0.075032 0.027724 12 1 0 3.347331 -1.036420 -0.452685 13 1 0 3.121997 -0.259422 1.102433 14 1 0 3.959827 0.594195 -0.205932 15 8 0 -1.858290 0.471609 0.294503 16 8 0 -2.342690 -0.588062 -0.536483 17 1 0 -3.280693 -0.386892 -0.552161 18 8 0 0.385772 -1.344609 -0.328977 19 8 0 -0.356886 -2.109603 0.611664 20 1 0 -1.266661 -1.942734 0.329954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0858477 1.2660404 0.8624515 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2567867552 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2456084923 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001071 -0.000709 -0.003132 Ang= -0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002721 0.001814 0.008080 Ang= 1.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835319374 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000595812 0.000018928 -0.000365156 2 6 -0.000322981 -0.000817292 0.000117582 3 1 -0.000028980 0.000034876 0.000560479 4 1 -0.000433723 0.000331469 -0.000178064 5 6 -0.000070641 -0.000241990 -0.001400858 6 1 0.000097830 0.000298844 -0.000720187 7 6 -0.000142775 -0.000481926 0.000917608 8 1 0.000188093 0.000177692 0.000782032 9 6 -0.000542508 -0.000085519 0.000050816 10 1 -0.000084026 0.000539423 -0.000272735 11 6 -0.000127710 -0.000019955 -0.000067863 12 1 0.000096042 -0.000547463 -0.000145326 13 1 0.000078341 -0.000098276 0.000603183 14 1 0.000385234 0.000346850 -0.000167964 15 8 -0.000949853 0.000919078 0.001750999 16 8 0.002213968 -0.001780428 -0.000667924 17 1 -0.001549176 0.001275209 0.000278753 18 8 -0.000047473 -0.000282764 -0.001607027 19 8 0.001614808 -0.000621398 0.002167449 20 1 -0.000970284 0.001034644 -0.001635796 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213968 RMS 0.000821791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002714280 RMS 0.000550632 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 ITU= 0 -1 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00308 0.00371 0.00805 0.00874 Eigenvalues --- 0.00965 0.01087 0.01996 0.03467 0.04405 Eigenvalues --- 0.04888 0.05103 0.05565 0.05658 0.05697 Eigenvalues --- 0.07138 0.07331 0.07771 0.08845 0.15454 Eigenvalues --- 0.15690 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16047 0.17023 0.18349 0.19110 Eigenvalues --- 0.19783 0.21710 0.22639 0.26279 0.28373 Eigenvalues --- 0.29565 0.32013 0.33308 0.33359 0.33847 Eigenvalues --- 0.33977 0.34025 0.34080 0.34168 0.34315 Eigenvalues --- 0.34436 0.34907 0.36170 0.37501 0.38892 Eigenvalues --- 0.39392 0.51122 0.52846 0.54987 RFO step: Lambda=-2.15983383D-04 EMin= 2.61732304D-03 Quartic linear search produced a step of -0.01463. Iteration 1 RMS(Cart)= 0.03419894 RMS(Int)= 0.00150471 Iteration 2 RMS(Cart)= 0.00162768 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05478 0.00064 0.00000 0.00177 0.00177 2.05654 R2 2.05911 0.00056 0.00000 0.00201 0.00201 2.06112 R3 2.05465 0.00057 0.00000 0.00207 0.00207 2.05672 R4 2.87012 -0.00036 0.00000 0.00129 0.00128 2.87140 R5 2.06464 0.00072 -0.00001 0.00272 0.00272 2.06736 R6 2.89756 0.00052 -0.00003 0.00568 0.00566 2.90322 R7 2.69029 0.00062 0.00000 0.00133 0.00134 2.69163 R8 2.06853 0.00078 -0.00001 0.00286 0.00285 2.07138 R9 2.80819 -0.00013 -0.00001 0.00266 0.00265 2.81084 R10 2.71096 0.00016 0.00001 -0.00012 -0.00011 2.71086 R11 2.04652 0.00051 0.00000 0.00173 0.00173 2.04825 R12 2.79788 0.00057 -0.00001 0.00304 0.00303 2.80092 R13 2.07103 0.00056 0.00000 0.00218 0.00218 2.07321 R14 2.06068 0.00061 0.00000 0.00210 0.00209 2.06277 R15 2.05837 0.00054 0.00000 0.00189 0.00188 2.06025 R16 2.70441 0.00037 0.00003 -0.00174 -0.00170 2.70271 R17 1.81312 0.00178 0.00000 0.00342 0.00341 1.81653 R18 2.68685 -0.00020 0.00003 -0.00277 -0.00274 2.68410 R19 1.82718 0.00157 0.00000 0.00276 0.00276 1.82994 A1 1.88805 0.00014 0.00000 0.00003 0.00003 1.88808 A2 1.90059 0.00016 0.00000 -0.00035 -0.00035 1.90024 A3 1.92491 -0.00044 0.00000 -0.00111 -0.00111 1.92380 A4 1.89729 -0.00004 0.00000 -0.00068 -0.00068 1.89661 A5 1.92502 0.00017 0.00000 0.00105 0.00105 1.92607 A6 1.92720 0.00003 -0.00001 0.00104 0.00103 1.92822 A7 1.93724 -0.00002 0.00001 -0.00189 -0.00188 1.93536 A8 1.94553 -0.00022 0.00002 -0.00224 -0.00223 1.94330 A9 1.82131 -0.00039 0.00001 -0.00272 -0.00271 1.81861 A10 1.90447 0.00013 0.00000 0.00086 0.00085 1.90533 A11 1.88184 0.00031 0.00000 0.00379 0.00378 1.88562 A12 1.97178 0.00020 -0.00004 0.00222 0.00217 1.97396 A13 1.90227 0.00004 0.00001 -0.00101 -0.00100 1.90127 A14 1.94841 -0.00014 0.00001 -0.00058 -0.00057 1.94784 A15 1.97296 0.00002 -0.00004 0.00183 0.00179 1.97475 A16 1.93242 -0.00002 0.00002 -0.00267 -0.00265 1.92976 A17 1.86186 0.00024 0.00000 0.00226 0.00226 1.86412 A18 1.84384 -0.00014 0.00000 0.00025 0.00025 1.84408 A19 2.06625 -0.00003 0.00000 0.00010 0.00010 2.06635 A20 2.10804 -0.00009 0.00000 -0.00004 -0.00004 2.10801 A21 2.07840 0.00012 0.00000 0.00095 0.00094 2.07934 A22 1.93534 0.00005 0.00000 0.00080 0.00080 1.93614 A23 1.94341 0.00011 0.00000 0.00055 0.00055 1.94396 A24 1.94985 -0.00009 -0.00001 0.00071 0.00070 1.95055 A25 1.86045 -0.00009 0.00000 -0.00123 -0.00122 1.85923 A26 1.87161 0.00003 0.00000 -0.00048 -0.00048 1.87113 A27 1.89950 -0.00002 0.00000 -0.00050 -0.00049 1.89901 A28 1.89584 -0.00071 -0.00003 0.00334 0.00331 1.89915 A29 1.75702 -0.00168 -0.00003 -0.00103 -0.00106 1.75596 A30 1.92367 -0.00166 -0.00002 -0.00055 -0.00058 1.92310 A31 1.77814 -0.00271 -0.00001 -0.00703 -0.00704 1.77110 D1 -1.10801 0.00006 -0.00001 0.00013 0.00012 -1.10789 D2 1.01893 0.00005 0.00002 -0.00166 -0.00164 1.01729 D3 -3.13061 -0.00008 -0.00001 -0.00192 -0.00193 -3.13254 D4 3.09076 0.00006 -0.00001 0.00013 0.00012 3.09089 D5 -1.06548 0.00005 0.00002 -0.00166 -0.00164 -1.06712 D6 1.06817 -0.00007 -0.00002 -0.00192 -0.00193 1.06624 D7 0.99340 -0.00002 -0.00001 -0.00036 -0.00037 0.99303 D8 3.12034 -0.00002 0.00002 -0.00215 -0.00213 3.11821 D9 -1.02920 -0.00015 -0.00002 -0.00241 -0.00242 -1.03162 D10 1.01361 -0.00010 0.00001 0.03760 0.03760 1.05121 D11 -1.12648 -0.00002 -0.00003 0.04205 0.04202 -1.08446 D12 3.08073 0.00025 -0.00001 0.04088 0.04087 3.12160 D13 -3.12379 -0.00019 0.00004 0.03430 0.03434 -3.08945 D14 1.01931 -0.00011 0.00000 0.03876 0.03875 1.05807 D15 -1.05667 0.00016 0.00002 0.03759 0.03761 -1.01906 D16 -1.03079 0.00041 0.00001 0.04111 0.04112 -0.98967 D17 3.11231 0.00050 -0.00002 0.04556 0.04554 -3.12534 D18 1.03633 0.00076 0.00000 0.04439 0.04439 1.08072 D19 2.79484 0.00017 0.00014 -0.00106 -0.00092 2.79392 D20 0.73391 0.00025 0.00012 0.00072 0.00085 0.73476 D21 -1.37203 -0.00024 0.00014 -0.00434 -0.00420 -1.37623 D22 -0.50883 0.00015 -0.00003 0.01371 0.01368 -0.49515 D23 2.89795 0.00009 -0.00001 0.00922 0.00921 2.90716 D24 -2.63157 0.00020 -0.00006 0.01726 0.01720 -2.61437 D25 0.77521 0.00015 -0.00004 0.01277 0.01272 0.78793 D26 1.64236 0.00001 -0.00007 0.01577 0.01570 1.65807 D27 -1.23404 -0.00005 -0.00005 0.01128 0.01123 -1.22281 D28 -1.51378 0.00015 0.00015 0.01372 0.01387 -1.49992 D29 0.57669 0.00038 0.00014 0.01505 0.01518 0.59188 D30 2.63386 0.00040 0.00016 0.01318 0.01333 2.64719 D31 1.42057 -0.00004 0.00003 -0.00664 -0.00661 1.41396 D32 -0.64791 -0.00004 0.00002 -0.00598 -0.00595 -0.65387 D33 -2.77586 -0.00003 0.00002 -0.00623 -0.00620 -2.78207 D34 -1.45402 -0.00007 0.00004 -0.01103 -0.01099 -1.46501 D35 2.76068 -0.00007 0.00004 -0.01037 -0.01033 2.75035 D36 0.63273 -0.00007 0.00004 -0.01062 -0.01058 0.62215 D37 -2.46529 0.00051 -0.00044 0.13308 0.13265 -2.33265 D38 1.54570 0.00022 0.00014 -0.00710 -0.00696 1.53874 Item Value Threshold Converged? Maximum Force 0.002714 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.142023 0.001800 NO RMS Displacement 0.033937 0.001200 NO Predicted change in Energy=-1.117856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.512052 2.733438 -0.035440 2 6 0 -0.416768 2.307096 0.338555 3 1 0 -0.363891 2.278632 1.427597 4 1 0 -1.243100 2.952472 0.046648 5 6 0 -0.613590 0.906915 -0.217835 6 1 0 -0.719211 0.931054 -1.306456 7 6 0 0.559184 -0.012839 0.154893 8 1 0 0.628013 -0.076614 1.246998 9 6 0 1.841134 0.473242 -0.421986 10 1 0 1.808325 1.044311 -1.342648 11 6 0 3.137697 -0.075974 0.040776 12 1 0 3.354313 -1.034083 -0.447817 13 1 0 3.126836 -0.270593 1.114805 14 1 0 3.965466 0.596257 -0.186219 15 8 0 -1.854985 0.482042 0.336416 16 8 0 -2.368939 -0.593480 -0.453904 17 1 0 -3.283573 -0.316170 -0.556751 18 8 0 0.400288 -1.353656 -0.329689 19 8 0 -0.357255 -2.122055 0.593960 20 1 0 -1.261311 -1.947188 0.294249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088276 0.000000 3 H 1.764823 1.090697 0.000000 4 H 1.770670 1.088367 1.770336 0.000000 5 C 2.153259 1.519479 2.156711 2.156511 0.000000 6 H 2.525882 2.165877 3.068756 2.488269 1.094000 7 C 2.753268 2.523552 2.778971 3.471745 1.536318 8 H 3.091034 2.756613 2.561967 3.757295 2.157462 9 C 2.650351 3.006587 3.397429 3.984808 2.501083 10 H 2.498453 3.061390 3.730459 3.857773 2.673902 11 C 3.846117 4.289746 4.441684 5.325683 3.886529 12 H 4.737375 5.099305 5.321306 6.105188 4.423191 13 H 4.145403 4.450189 4.333770 5.534027 4.141647 14 H 4.064031 4.733533 4.917126 5.721463 4.589691 15 O 3.287845 2.323638 2.577164 2.561522 1.424350 16 O 4.420815 3.585011 3.976090 3.753911 2.321242 17 H 4.896798 3.987689 4.381229 3.900210 2.956282 18 O 4.099197 3.809887 4.106768 4.624402 2.480049 19 O 4.972691 4.436909 4.478956 5.180261 3.146328 20 H 5.016151 4.337528 4.466250 4.905946 2.971140 6 7 8 9 10 6 H 0.000000 7 C 2.158881 0.000000 8 H 3.057865 1.096129 0.000000 9 C 2.747225 1.487433 2.135301 0.000000 10 H 2.530331 2.218231 3.058738 1.083889 0.000000 11 C 4.207717 2.581809 2.784509 1.482182 2.221740 12 H 4.603544 3.036272 3.349904 2.135979 2.740533 13 H 4.700908 2.753308 2.509825 2.137299 3.083264 14 H 4.828376 3.477084 3.693977 2.140913 2.488240 15 O 2.047101 2.471047 2.703060 3.773135 4.068814 16 O 2.402634 3.046585 3.484528 4.343228 4.574031 17 H 2.948487 3.919850 4.314093 5.186901 5.328786 18 O 2.725298 1.434524 2.041724 2.328543 2.959544 19 O 3.614425 2.341247 2.362423 3.549737 4.297216 20 H 3.337725 2.659949 2.824238 3.999579 4.588155 11 12 13 14 15 11 C 0.000000 12 H 1.097096 0.000000 13 H 1.091573 1.753981 0.000000 14 H 1.090239 1.760667 1.774089 0.000000 15 O 5.032461 5.481829 5.098126 5.844985 0.000000 16 O 5.552978 5.740190 5.724391 6.450722 1.430211 17 H 6.453483 6.677484 6.624916 7.315625 1.864337 18 O 3.043539 2.973608 3.270115 4.066109 2.983244 19 O 4.087439 4.005587 3.979709 5.165639 3.015103 20 H 4.787167 4.763235 4.768660 5.832594 2.501077 16 17 18 19 20 16 O 0.000000 17 H 0.961266 0.000000 18 O 2.874355 3.833897 0.000000 19 O 2.735221 3.626113 1.420365 0.000000 20 H 1.902393 2.733855 1.871494 0.968360 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.513274 2.736080 -0.028932 2 6 0 -0.418147 2.308703 0.337334 3 1 0 -0.371721 2.274463 1.426504 4 1 0 -1.242119 2.956427 0.043963 5 6 0 -0.613034 0.911662 -0.227565 6 1 0 -0.712209 0.941628 -1.316648 7 6 0 0.556634 -0.011205 0.147223 8 1 0 0.618959 -0.080788 1.239364 9 6 0 1.842432 0.476625 -0.419526 10 1 0 1.815605 1.052558 -1.337348 11 6 0 3.135713 -0.076305 0.047972 12 1 0 3.354283 -1.032049 -0.444371 13 1 0 3.118330 -0.276556 1.120879 14 1 0 3.965455 0.596284 -0.170601 15 8 0 -1.858085 0.485118 0.317117 16 8 0 -2.368406 -0.585723 -0.481866 17 1 0 -3.282149 -0.306966 -0.588641 18 8 0 0.399306 -1.349298 -0.345336 19 8 0 -0.364413 -2.121787 0.569777 20 1 0 -1.266516 -1.944446 0.265669 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0915204 1.2638319 0.8569003 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 506.8656463858 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 = 506.8544440755 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000599 -0.000351 0.001307 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835338345 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000141230 -0.000045070 0.000021141 2 6 -0.000115849 -0.000197296 0.000340882 3 1 -0.000011611 -0.000004491 -0.000151987 4 1 0.000007147 -0.000180624 0.000009192 5 6 0.001172505 0.000240446 -0.001161372 6 1 0.000157235 -0.000044006 0.000253139 7 6 -0.000288346 0.000232292 0.000966290 8 1 -0.000142468 0.000135242 -0.000076614 9 6 -0.000338518 -0.000479009 -0.000225285 10 1 0.000119822 0.000010860 0.000220014 11 6 -0.000192488 -0.000191229 -0.000178134 12 1 -0.000145497 0.000116584 0.000124479 13 1 -0.000043073 0.000077328 -0.000062636 14 1 -0.000239888 0.000029893 -0.000034534 15 8 -0.000280136 0.000009895 0.000790900 16 8 -0.000053784 0.000443157 -0.000552961 17 1 0.000198422 -0.000284524 0.000035087 18 8 0.001034551 0.000989920 -0.002037595 19 8 -0.000630495 -0.000541282 0.001320214 20 1 -0.000066299 -0.000318086 0.000399778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037595 RMS 0.000502505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001957025 RMS 0.000384714 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 DE= -1.90D-05 DEPred=-1.12D-04 R= 1.70D-01 Trust test= 1.70D-01 RLast= 1.86D-01 DXMaxT set to 1.25D-01 ITU= 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00251 0.00368 0.00434 0.00769 0.00873 Eigenvalues --- 0.00963 0.01199 0.02220 0.03801 0.04391 Eigenvalues --- 0.04975 0.05108 0.05530 0.05652 0.05688 Eigenvalues --- 0.07133 0.07322 0.07712 0.08780 0.15497 Eigenvalues --- 0.15711 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16027 0.16085 0.17007 0.18149 0.19289 Eigenvalues --- 0.19813 0.21903 0.25180 0.26202 0.28443 Eigenvalues --- 0.29613 0.31957 0.33328 0.33330 0.33826 Eigenvalues --- 0.33961 0.33984 0.34040 0.34120 0.34300 Eigenvalues --- 0.34356 0.34881 0.37060 0.38681 0.38787 Eigenvalues --- 0.39325 0.47578 0.51509 0.52786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.03860348D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57410 0.42590 Iteration 1 RMS(Cart)= 0.02154514 RMS(Int)= 0.00014440 Iteration 2 RMS(Cart)= 0.00021635 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 -0.00014 -0.00075 0.00067 -0.00008 2.05647 R2 2.06112 -0.00015 -0.00085 0.00060 -0.00025 2.06086 R3 2.05672 -0.00012 -0.00088 0.00067 -0.00021 2.05651 R4 2.87140 -0.00035 -0.00055 -0.00043 -0.00097 2.87043 R5 2.06736 -0.00027 -0.00116 0.00061 -0.00055 2.06681 R6 2.90322 -0.00065 -0.00241 -0.00020 -0.00261 2.90061 R7 2.69163 0.00017 -0.00057 0.00099 0.00042 2.69206 R8 2.07138 -0.00009 -0.00121 0.00087 -0.00034 2.07104 R9 2.81084 -0.00081 -0.00113 -0.00070 -0.00183 2.80902 R10 2.71086 -0.00005 0.00005 0.00041 0.00046 2.71132 R11 2.04825 -0.00019 -0.00074 0.00049 -0.00024 2.04801 R12 2.80092 -0.00060 -0.00129 0.00024 -0.00105 2.79987 R13 2.07321 -0.00018 -0.00093 0.00061 -0.00032 2.07289 R14 2.06277 -0.00007 -0.00089 0.00076 -0.00013 2.06264 R15 2.06025 -0.00016 -0.00080 0.00060 -0.00021 2.06005 R16 2.70271 0.00011 0.00073 0.00119 0.00192 2.70463 R17 1.81653 -0.00027 -0.00145 0.00138 -0.00007 1.81646 R18 2.68410 0.00196 0.00117 0.00261 0.00378 2.68788 R19 1.82994 -0.00012 -0.00117 0.00136 0.00018 1.83012 A1 1.88808 0.00001 -0.00001 0.00042 0.00040 1.88848 A2 1.90024 0.00007 0.00015 0.00024 0.00038 1.90063 A3 1.92380 0.00004 0.00047 -0.00076 -0.00029 1.92351 A4 1.89661 0.00006 0.00029 0.00003 0.00032 1.89693 A5 1.92607 0.00002 -0.00045 0.00062 0.00017 1.92624 A6 1.92822 -0.00020 -0.00044 -0.00051 -0.00095 1.92728 A7 1.93536 0.00011 0.00080 0.00079 0.00159 1.93695 A8 1.94330 0.00011 0.00095 -0.00025 0.00070 1.94400 A9 1.81861 -0.00012 0.00115 -0.00182 -0.00067 1.81793 A10 1.90533 -0.00003 -0.00036 0.00112 0.00076 1.90609 A11 1.88562 -0.00001 -0.00161 0.00209 0.00048 1.88611 A12 1.97396 -0.00006 -0.00093 -0.00195 -0.00288 1.97108 A13 1.90127 0.00010 0.00043 0.00116 0.00159 1.90285 A14 1.94784 -0.00036 0.00024 -0.00096 -0.00072 1.94712 A15 1.97475 0.00049 -0.00076 -0.00084 -0.00160 1.97315 A16 1.92976 0.00026 0.00113 0.00090 0.00203 1.93179 A17 1.86412 -0.00013 -0.00096 0.00162 0.00066 1.86478 A18 1.84408 -0.00035 -0.00010 -0.00181 -0.00192 1.84217 A19 2.06635 0.00027 -0.00004 0.00054 0.00050 2.06685 A20 2.10801 -0.00033 0.00002 -0.00058 -0.00057 2.10744 A21 2.07934 0.00005 -0.00040 0.00025 -0.00015 2.07919 A22 1.93614 -0.00003 -0.00034 0.00023 -0.00012 1.93603 A23 1.94396 -0.00004 -0.00023 0.00015 -0.00008 1.94387 A24 1.95055 -0.00023 -0.00030 -0.00077 -0.00107 1.94948 A25 1.85923 0.00005 0.00052 -0.00012 0.00040 1.85963 A26 1.87113 0.00017 0.00020 0.00050 0.00070 1.87184 A27 1.89901 0.00011 0.00021 0.00005 0.00026 1.89927 A28 1.89915 -0.00136 -0.00141 -0.00328 -0.00469 1.89446 A29 1.75596 0.00032 0.00045 -0.00268 -0.00223 1.75373 A30 1.92310 -0.00105 0.00025 -0.00415 -0.00391 1.91919 A31 1.77110 0.00092 0.00300 -0.00345 -0.00045 1.77065 D1 -1.10789 0.00000 -0.00005 0.00107 0.00102 -1.10688 D2 1.01729 0.00011 0.00070 0.00287 0.00357 1.02086 D3 -3.13254 0.00002 0.00082 -0.00075 0.00008 -3.13246 D4 3.09089 -0.00006 -0.00005 0.00064 0.00059 3.09148 D5 -1.06712 0.00005 0.00070 0.00245 0.00315 -1.06397 D6 1.06624 -0.00004 0.00082 -0.00117 -0.00035 1.06589 D7 0.99303 -0.00002 0.00016 0.00054 0.00070 0.99372 D8 3.11821 0.00009 0.00091 0.00234 0.00325 3.12146 D9 -1.03162 0.00000 0.00103 -0.00128 -0.00025 -1.03187 D10 1.05121 -0.00034 -0.01602 -0.01060 -0.02661 1.02460 D11 -1.08446 -0.00049 -0.01790 -0.01189 -0.02979 -1.11425 D12 3.12160 -0.00013 -0.01741 -0.00831 -0.02572 3.09589 D13 -3.08945 -0.00015 -0.01462 -0.00900 -0.02362 -3.11307 D14 1.05807 -0.00030 -0.01651 -0.01029 -0.02679 1.03127 D15 -1.01906 0.00006 -0.01602 -0.00670 -0.02272 -1.04178 D16 -0.98967 -0.00022 -0.01751 -0.00684 -0.02435 -1.01402 D17 -3.12534 -0.00038 -0.01939 -0.00813 -0.02753 3.13032 D18 1.08072 -0.00001 -0.01891 -0.00455 -0.02345 1.05727 D19 2.79392 -0.00022 0.00039 0.00230 0.00269 2.79661 D20 0.73476 -0.00028 -0.00036 0.00135 0.00098 0.73574 D21 -1.37623 -0.00019 0.00179 -0.00027 0.00152 -1.37471 D22 -0.49515 -0.00001 -0.00583 0.00807 0.00225 -0.49290 D23 2.90716 0.00002 -0.00392 0.00714 0.00322 2.91038 D24 -2.61437 -0.00007 -0.00732 0.00663 -0.00069 -2.61506 D25 0.78793 -0.00003 -0.00542 0.00570 0.00028 0.78821 D26 1.65807 0.00015 -0.00669 0.00528 -0.00141 1.65666 D27 -1.22281 0.00019 -0.00478 0.00435 -0.00044 -1.22325 D28 -1.49992 -0.00090 -0.00591 -0.00886 -0.01476 -1.51468 D29 0.59188 -0.00057 -0.00647 -0.00684 -0.01331 0.57857 D30 2.64719 -0.00051 -0.00568 -0.00592 -0.01160 2.63559 D31 1.41396 -0.00006 0.00281 -0.00408 -0.00126 1.41270 D32 -0.65387 -0.00007 0.00254 -0.00417 -0.00163 -0.65550 D33 -2.78207 -0.00002 0.00264 -0.00380 -0.00116 -2.78323 D34 -1.46501 -0.00005 0.00468 -0.00506 -0.00038 -1.46539 D35 2.75035 -0.00006 0.00440 -0.00515 -0.00075 2.74960 D36 0.62215 -0.00001 0.00451 -0.00478 -0.00028 0.62187 D37 -2.33265 -0.00022 -0.05649 0.02463 -0.03186 -2.36451 D38 1.53874 0.00000 0.00296 0.01514 0.01811 1.55685 Item Value Threshold Converged? Maximum Force 0.001957 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.076561 0.001800 NO RMS Displacement 0.021595 0.001200 NO Predicted change in Energy=-5.515258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.506213 2.743494 -0.005448 2 6 0 -0.424631 2.309082 0.353817 3 1 0 -0.383552 2.268335 1.442843 4 1 0 -1.250861 2.953508 0.059945 5 6 0 -0.609293 0.915152 -0.220733 6 1 0 -0.702627 0.949749 -1.309904 7 6 0 0.559555 -0.005242 0.157034 8 1 0 0.631959 -0.060846 1.249174 9 6 0 1.840053 0.468692 -0.430586 10 1 0 1.805815 1.031529 -1.356099 11 6 0 3.135282 -0.084132 0.029838 12 1 0 3.342975 -1.047962 -0.450933 13 1 0 3.129355 -0.268229 1.105688 14 1 0 3.965100 0.581439 -0.208492 15 8 0 -1.854917 0.479275 0.315779 16 8 0 -2.349674 -0.591803 -0.494418 17 1 0 -3.271588 -0.333931 -0.581239 18 8 0 0.392654 -1.348934 -0.317511 19 8 0 -0.351665 -2.108541 0.627002 20 1 0 -1.259467 -1.947828 0.330396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088235 0.000000 3 H 1.764937 1.090562 0.000000 4 H 1.770789 1.088257 1.770338 0.000000 5 C 2.152565 1.518964 2.156281 2.155293 0.000000 6 H 2.525949 2.166341 3.068891 2.488393 1.093710 7 C 2.754050 2.522586 2.777031 3.470048 1.534939 8 H 3.074770 2.744924 2.548304 3.747748 2.157291 9 C 2.671066 3.021774 3.419483 3.996084 2.498531 10 H 2.538512 3.087206 3.762591 3.878460 2.671207 11 C 3.861180 4.301792 4.462384 5.335393 3.883708 12 H 4.756134 5.110012 5.335842 6.113599 4.418962 13 H 4.145597 4.454061 4.346072 5.537100 4.139719 14 H 4.084067 4.750861 4.948060 5.736290 4.586566 15 O 3.287067 2.322791 2.576029 2.559720 1.424575 16 O 4.418075 3.583354 3.974796 3.752857 2.318349 17 H 4.906512 3.995624 4.382858 3.911740 2.962767 18 O 4.105879 3.807849 4.097069 4.621107 2.477770 19 O 4.967715 4.426664 4.452376 5.172471 3.150833 20 H 5.023835 4.338062 4.447560 4.908800 2.987160 6 7 8 9 10 6 H 0.000000 7 C 2.158013 0.000000 8 H 3.057990 1.095948 0.000000 9 C 2.733100 1.486468 2.135765 0.000000 10 H 2.510200 2.217574 3.059195 1.083759 0.000000 11 C 4.194444 2.580072 2.784591 1.481628 2.221037 12 H 4.592992 3.033862 3.348786 2.135282 2.739794 13 H 4.690698 2.751905 2.510097 2.136701 3.082455 14 H 4.810035 3.474988 3.694205 2.139594 2.486382 15 O 2.047428 2.467717 2.710629 3.769612 4.062157 16 O 2.398784 3.038430 3.494591 4.322330 4.543764 17 H 2.962828 3.915449 4.320030 5.176463 5.314594 18 O 2.732843 1.434767 2.042287 2.326266 2.956738 19 O 3.637021 2.339884 2.355349 3.544608 4.295050 20 H 3.375886 2.666934 2.825305 4.003209 4.595301 11 12 13 14 15 11 C 0.000000 12 H 1.096926 0.000000 13 H 1.091504 1.754048 0.000000 14 H 1.090131 1.760899 1.774113 0.000000 15 O 5.030037 5.471597 5.101538 5.844476 0.000000 16 O 5.533291 5.711061 5.717063 6.429201 1.431227 17 H 6.440791 6.654266 6.619827 7.303869 1.863572 18 O 3.040129 2.968632 3.268479 4.062093 2.965633 19 O 4.075983 3.992134 3.966534 5.154465 3.008890 20 H 4.783045 4.754230 4.762761 5.829554 2.499121 16 17 18 19 20 16 O 0.000000 17 H 0.961229 0.000000 18 O 2.850422 3.811358 0.000000 19 O 2.747749 3.624230 1.422364 0.000000 20 H 1.925532 2.735758 1.872955 0.968457 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.489749 2.746925 0.008927 2 6 0 -0.440154 2.305096 0.361523 3 1 0 -0.402607 2.255941 1.450329 4 1 0 -1.268561 2.947739 0.069881 5 6 0 -0.615922 0.914858 -0.224646 6 1 0 -0.705692 0.957606 -1.313827 7 6 0 0.556178 -0.002712 0.149899 8 1 0 0.625112 -0.066593 1.241810 9 6 0 1.836314 0.482169 -0.429519 10 1 0 1.802457 1.052133 -1.350676 11 6 0 3.132685 -0.067876 0.031017 12 1 0 3.346808 -1.026838 -0.456621 13 1 0 3.123984 -0.260503 1.105354 14 1 0 3.960002 0.603647 -0.199175 15 8 0 -1.861200 0.468608 0.304087 16 8 0 -2.347853 -0.598459 -0.516247 17 1 0 -3.270732 -0.344463 -0.604227 18 8 0 0.397577 -1.343417 -0.335811 19 8 0 -0.346195 -2.114136 0.600092 20 1 0 -1.253762 -1.955566 0.301616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0876765 1.2659682 0.8610283 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.1098258721 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.0986344882 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.81D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000117 0.000212 -0.002922 Ang= 0.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835397985 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000011272 -0.000004142 -0.000021072 2 6 0.000073490 -0.000093665 0.000053407 3 1 -0.000018842 -0.000021219 -0.000091924 4 1 0.000036891 -0.000041429 -0.000003235 5 6 0.000410369 0.000151452 -0.000163972 6 1 0.000004316 0.000010724 0.000161318 7 6 0.000006168 0.000080824 0.000164024 8 1 -0.000078406 0.000027892 -0.000133136 9 6 -0.000079600 -0.000035546 -0.000100390 10 1 0.000043338 0.000148195 0.000172913 11 6 0.000010002 -0.000061854 -0.000120486 12 1 -0.000081305 0.000042371 0.000098262 13 1 -0.000004472 0.000043075 -0.000019363 14 1 -0.000088543 -0.000022945 -0.000014254 15 8 -0.000105538 -0.000128650 0.000028134 16 8 -0.000270047 0.000052211 -0.000010996 17 1 0.000088642 -0.000163887 -0.000002681 18 8 0.000339127 0.000262689 -0.000468950 19 8 -0.000443408 -0.000310590 0.000447732 20 1 0.000146545 0.000064493 0.000024669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468950 RMS 0.000158845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601812 RMS 0.000116753 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 DE= -5.96D-05 DEPred=-5.52D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 2.1062D-01 2.6828D-01 Trust test= 1.08D+00 RLast= 8.94D-02 DXMaxT set to 2.11D-01 ITU= 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00321 0.00367 0.00428 0.00689 0.00871 Eigenvalues --- 0.00963 0.01215 0.02357 0.03861 0.04400 Eigenvalues --- 0.04994 0.05152 0.05574 0.05659 0.05698 Eigenvalues --- 0.07137 0.07326 0.07747 0.08857 0.15500 Eigenvalues --- 0.15825 0.15988 0.16000 0.16000 0.16003 Eigenvalues --- 0.16026 0.16102 0.16955 0.18653 0.19495 Eigenvalues --- 0.20100 0.21925 0.24653 0.26843 0.28287 Eigenvalues --- 0.29587 0.32014 0.33322 0.33376 0.33860 Eigenvalues --- 0.33938 0.34026 0.34088 0.34221 0.34283 Eigenvalues --- 0.34357 0.34900 0.36794 0.37575 0.38870 Eigenvalues --- 0.39452 0.50178 0.52007 0.52854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.83130282D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93174 -0.01127 0.07953 Iteration 1 RMS(Cart)= 0.00595133 RMS(Int)= 0.00006386 Iteration 2 RMS(Cart)= 0.00006225 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05647 0.00002 -0.00014 0.00029 0.00015 2.05662 R2 2.06086 -0.00009 -0.00014 -0.00003 -0.00017 2.06069 R3 2.05651 -0.00005 -0.00015 0.00011 -0.00004 2.05646 R4 2.87043 -0.00016 -0.00004 -0.00053 -0.00057 2.86986 R5 2.06681 -0.00016 -0.00018 -0.00020 -0.00038 2.06643 R6 2.90061 -0.00031 -0.00027 -0.00074 -0.00102 2.89960 R7 2.69206 0.00033 -0.00014 0.00116 0.00103 2.69308 R8 2.07104 -0.00014 -0.00020 -0.00009 -0.00029 2.07075 R9 2.80902 -0.00015 -0.00009 -0.00047 -0.00056 2.80846 R10 2.71132 -0.00002 -0.00002 0.00021 0.00019 2.71151 R11 2.04801 -0.00007 -0.00012 0.00000 -0.00012 2.04789 R12 2.79987 -0.00016 -0.00017 -0.00025 -0.00042 2.79945 R13 2.07289 -0.00009 -0.00015 -0.00003 -0.00018 2.07271 R14 2.06264 -0.00003 -0.00016 0.00019 0.00003 2.06268 R15 2.06005 -0.00008 -0.00014 0.00001 -0.00012 2.05992 R16 2.70463 0.00015 0.00000 0.00083 0.00084 2.70546 R17 1.81646 -0.00013 -0.00027 0.00026 0.00000 1.81645 R18 2.68788 0.00060 -0.00004 0.00221 0.00217 2.69005 R19 1.83012 -0.00013 -0.00023 0.00026 0.00002 1.83014 A1 1.88848 0.00003 -0.00003 0.00031 0.00028 1.88876 A2 1.90063 0.00001 0.00000 0.00007 0.00007 1.90070 A3 1.92351 -0.00002 0.00011 -0.00036 -0.00025 1.92326 A4 1.89693 0.00002 0.00003 0.00012 0.00015 1.89708 A5 1.92624 -0.00003 -0.00010 0.00006 -0.00004 1.92620 A6 1.92728 -0.00002 -0.00002 -0.00018 -0.00020 1.92708 A7 1.93695 0.00001 0.00004 0.00004 0.00008 1.93703 A8 1.94400 -0.00013 0.00013 -0.00097 -0.00084 1.94316 A9 1.81793 0.00015 0.00026 0.00009 0.00035 1.81829 A10 1.90609 0.00007 -0.00012 0.00055 0.00044 1.90652 A11 1.88611 -0.00002 -0.00033 0.00077 0.00044 1.88655 A12 1.97108 -0.00006 0.00002 -0.00047 -0.00044 1.97064 A13 1.90285 0.00003 -0.00003 0.00023 0.00021 1.90306 A14 1.94712 -0.00011 0.00009 -0.00090 -0.00080 1.94632 A15 1.97315 -0.00004 -0.00003 -0.00007 -0.00010 1.97305 A16 1.93179 0.00004 0.00007 0.00053 0.00060 1.93239 A17 1.86478 -0.00003 -0.00022 0.00017 -0.00006 1.86472 A18 1.84217 0.00012 0.00011 0.00009 0.00020 1.84236 A19 2.06685 0.00009 -0.00004 0.00075 0.00071 2.06756 A20 2.10744 -0.00012 0.00004 -0.00049 -0.00045 2.10699 A21 2.07919 0.00003 -0.00006 0.00032 0.00025 2.07944 A22 1.93603 -0.00002 -0.00006 0.00001 -0.00004 1.93599 A23 1.94387 -0.00002 -0.00004 -0.00013 -0.00017 1.94371 A24 1.94948 -0.00005 0.00002 -0.00039 -0.00037 1.94911 A25 1.85963 0.00000 0.00007 -0.00015 -0.00008 1.85954 A26 1.87184 0.00006 -0.00001 0.00061 0.00060 1.87244 A27 1.89927 0.00003 0.00002 0.00009 0.00011 1.89938 A28 1.89446 0.00026 0.00006 0.00042 0.00048 1.89494 A29 1.75373 0.00021 0.00024 0.00049 0.00073 1.75445 A30 1.91919 -0.00030 0.00031 -0.00180 -0.00149 1.91770 A31 1.77065 -0.00013 0.00059 -0.00181 -0.00122 1.76943 D1 -1.10688 0.00002 -0.00008 -0.00018 -0.00025 -1.10713 D2 1.02086 0.00002 -0.00011 -0.00011 -0.00023 1.02064 D3 -3.13246 -0.00004 0.00015 -0.00115 -0.00100 -3.13346 D4 3.09148 0.00001 -0.00005 -0.00037 -0.00042 3.09106 D5 -1.06397 0.00001 -0.00008 -0.00031 -0.00039 -1.06436 D6 1.06589 -0.00004 0.00018 -0.00134 -0.00116 1.06473 D7 0.99372 0.00002 -0.00002 -0.00043 -0.00045 0.99327 D8 3.12146 0.00001 -0.00005 -0.00037 -0.00042 3.12104 D9 -1.03187 -0.00004 0.00021 -0.00140 -0.00120 -1.03306 D10 1.02460 0.00005 -0.00117 0.00265 0.00147 1.02607 D11 -1.11425 0.00005 -0.00131 0.00241 0.00110 -1.11315 D12 3.09589 0.00000 -0.00150 0.00297 0.00148 3.09737 D13 -3.11307 0.00002 -0.00112 0.00243 0.00131 -3.11176 D14 1.03127 0.00001 -0.00125 0.00219 0.00094 1.03221 D15 -1.04178 -0.00003 -0.00144 0.00276 0.00132 -1.04046 D16 -1.01402 -0.00001 -0.00161 0.00349 0.00188 -1.01214 D17 3.13032 -0.00001 -0.00174 0.00325 0.00151 3.13183 D18 1.05727 -0.00006 -0.00193 0.00382 0.00189 1.05916 D19 2.79661 0.00008 -0.00011 0.00136 0.00125 2.79786 D20 0.73574 0.00001 -0.00013 0.00091 0.00078 0.73652 D21 -1.37471 -0.00002 0.00023 -0.00002 0.00021 -1.37450 D22 -0.49290 0.00008 -0.00124 0.00973 0.00849 -0.48441 D23 2.91038 0.00006 -0.00095 0.00717 0.00622 2.91660 D24 -2.61506 0.00009 -0.00132 0.00968 0.00836 -2.60670 D25 0.78821 0.00007 -0.00103 0.00712 0.00609 0.79430 D26 1.65666 0.00004 -0.00115 0.00918 0.00803 1.66469 D27 -1.22325 0.00002 -0.00086 0.00661 0.00575 -1.21750 D28 -1.51468 -0.00002 -0.00010 -0.00205 -0.00215 -1.51682 D29 0.57857 -0.00003 -0.00030 -0.00169 -0.00199 0.57658 D30 2.63559 0.00006 -0.00027 -0.00096 -0.00122 2.63437 D31 1.41270 -0.00005 0.00061 -0.00491 -0.00430 1.40840 D32 -0.65550 -0.00003 0.00058 -0.00464 -0.00406 -0.65955 D33 -2.78323 -0.00002 0.00057 -0.00439 -0.00381 -2.78704 D34 -1.46539 -0.00008 0.00090 -0.00756 -0.00666 -1.47204 D35 2.74960 -0.00006 0.00087 -0.00729 -0.00641 2.74319 D36 0.62187 -0.00004 0.00086 -0.00703 -0.00617 0.61570 D37 -2.36451 -0.00011 -0.00837 -0.01863 -0.02700 -2.39151 D38 1.55685 -0.00011 -0.00068 -0.00361 -0.00429 1.55255 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.029132 0.001800 NO RMS Displacement 0.005952 0.001200 NO Predicted change in Energy=-6.256513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.508368 2.743131 -0.005680 2 6 0 -0.423636 2.309591 0.351871 3 1 0 -0.384851 2.268551 1.440881 4 1 0 -1.248746 2.954634 0.056293 5 6 0 -0.608295 0.916213 -0.223226 6 1 0 -0.699762 0.951058 -1.312345 7 6 0 0.559378 -0.003835 0.156825 8 1 0 0.628883 -0.060594 1.248940 9 6 0 1.840461 0.471627 -0.427528 10 1 0 1.807872 1.042082 -1.348353 11 6 0 3.134230 -0.086354 0.030052 12 1 0 3.338242 -1.049607 -0.453232 13 1 0 3.128659 -0.273171 1.105453 14 1 0 3.965545 0.577573 -0.207343 15 8 0 -1.855073 0.480093 0.311852 16 8 0 -2.348969 -0.591991 -0.498322 17 1 0 -3.276310 -0.348193 -0.565823 18 8 0 0.394134 -1.347181 -0.319576 19 8 0 -0.350948 -2.107607 0.625407 20 1 0 -1.258498 -1.943214 0.330008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088316 0.000000 3 H 1.765107 1.090473 0.000000 4 H 1.770881 1.088233 1.770341 0.000000 5 C 2.152183 1.518664 2.155922 2.154871 0.000000 6 H 2.525564 2.165981 3.068421 2.487744 1.093508 7 C 2.752241 2.521170 2.775627 3.468710 1.534401 8 H 3.073999 2.744141 2.547433 3.746931 2.156858 9 C 2.666863 3.018561 3.416416 3.992819 2.497159 10 H 2.526866 3.078469 3.753943 3.869599 2.668261 11 C 3.860365 4.301457 4.463177 5.334676 3.882755 12 H 4.753246 5.107263 5.334722 6.110156 4.415032 13 H 4.147122 4.456159 4.349439 5.539055 4.140634 14 H 4.084408 4.751581 4.949949 5.736615 4.586387 15 O 3.287555 2.323290 2.575819 2.560526 1.425119 16 O 4.419288 3.584538 3.975043 3.754549 2.319548 17 H 4.918722 4.005462 4.385743 3.925138 2.972271 18 O 4.103929 3.806780 4.096284 4.620167 2.477317 19 O 4.966523 4.426256 4.451618 5.172640 3.151173 20 H 5.019594 4.334031 4.442551 4.905499 2.984150 6 7 8 9 10 6 H 0.000000 7 C 2.157711 0.000000 8 H 3.057600 1.095795 0.000000 9 C 2.732304 1.486172 2.135819 0.000000 10 H 2.509543 2.217711 3.058078 1.083697 0.000000 11 C 4.192583 2.579292 2.786237 1.481405 2.220945 12 H 4.587615 3.031154 3.349053 2.134985 2.741977 13 H 4.690554 2.752025 2.512898 2.136402 3.081483 14 H 4.808910 3.474570 3.696124 2.139086 2.484598 15 O 2.048064 2.467345 2.709339 3.768783 4.060699 16 O 2.400733 3.038688 3.493266 4.322918 4.546655 17 H 2.980595 3.918329 4.315856 5.183877 5.328614 18 O 2.732051 1.434867 2.042218 2.326280 2.960678 19 O 3.637580 2.339683 2.353534 3.544488 4.298461 20 H 3.374362 2.663805 2.819734 4.001108 4.596902 11 12 13 14 15 11 C 0.000000 12 H 1.096832 0.000000 13 H 1.091522 1.753932 0.000000 14 H 1.090064 1.761160 1.774142 0.000000 15 O 5.029257 5.467711 5.102431 5.844542 0.000000 16 O 5.531756 5.705770 5.716480 6.428502 1.431670 17 H 6.443497 6.652590 6.619850 7.309584 1.864479 18 O 3.036454 2.962125 3.265246 4.058602 2.965901 19 O 4.072638 3.986596 3.962734 5.151289 3.009469 20 H 4.778490 4.747844 4.757889 5.825268 2.495726 16 17 18 19 20 16 O 0.000000 17 H 0.961226 0.000000 18 O 2.850767 3.811925 0.000000 19 O 2.748080 3.615565 1.423512 0.000000 20 H 1.923813 2.723632 1.873074 0.968470 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.491943 2.745926 0.009648 2 6 0 -0.438934 2.305090 0.361164 3 1 0 -0.402929 2.255587 1.449918 4 1 0 -1.266333 2.948492 0.068425 5 6 0 -0.615298 0.915454 -0.225475 6 1 0 -0.703954 0.958511 -1.314533 7 6 0 0.555754 -0.001968 0.150504 8 1 0 0.622546 -0.067067 1.242322 9 6 0 1.836123 0.484265 -0.426507 10 1 0 1.803300 1.061854 -1.342866 11 6 0 3.131312 -0.071116 0.030218 12 1 0 3.341287 -1.029509 -0.460122 13 1 0 3.123701 -0.266495 1.104085 14 1 0 3.960062 0.598659 -0.199598 15 8 0 -1.861417 0.469118 0.302669 16 8 0 -2.347920 -0.598856 -0.517347 17 1 0 -3.276238 -0.358983 -0.585483 18 8 0 0.398293 -1.342265 -0.336993 19 8 0 -0.345694 -2.113742 0.599861 20 1 0 -1.253215 -1.951365 0.303260 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0881589 1.2665468 0.8612161 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.1388779988 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.1276832159 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000003 0.000074 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835404678 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000067788 -0.000008075 0.000025374 2 6 -0.000065433 0.000051263 0.000005578 3 1 -0.000000416 -0.000003304 -0.000038853 4 1 0.000035697 -0.000000660 0.000015856 5 6 0.000014716 -0.000147781 0.000002388 6 1 -0.000068242 -0.000034069 0.000054485 7 6 0.000071296 -0.000052650 -0.000159270 8 1 -0.000034639 0.000017685 -0.000043787 9 6 0.000046156 -0.000021423 -0.000109042 10 1 0.000032663 0.000116192 0.000137983 11 6 0.000083788 -0.000016836 -0.000096964 12 1 -0.000042133 0.000007780 0.000084760 13 1 0.000007324 0.000026967 -0.000006198 14 1 -0.000036456 -0.000047670 -0.000004979 15 8 -0.000122431 0.000105866 0.000002282 16 8 0.000056461 -0.000075291 -0.000089197 17 1 0.000141305 0.000090753 0.000082192 18 8 -0.000038331 0.000031856 0.000175221 19 8 -0.000066158 -0.000055411 -0.000015649 20 1 0.000052619 0.000014807 -0.000022179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175221 RMS 0.000068724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265703 RMS 0.000061589 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 DE= -6.69D-06 DEPred=-6.26D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 3.5422D-01 1.0771D-01 Trust test= 1.07D+00 RLast= 3.59D-02 DXMaxT set to 2.11D-01 ITU= 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00293 0.00367 0.00380 0.00431 0.00870 Eigenvalues --- 0.00961 0.01253 0.02369 0.03912 0.04472 Eigenvalues --- 0.04991 0.05140 0.05624 0.05679 0.05893 Eigenvalues --- 0.07135 0.07314 0.07751 0.08846 0.15451 Eigenvalues --- 0.15914 0.15983 0.16000 0.16001 0.16016 Eigenvalues --- 0.16090 0.16431 0.17113 0.18527 0.19720 Eigenvalues --- 0.20149 0.21775 0.25140 0.28241 0.29299 Eigenvalues --- 0.30993 0.33145 0.33378 0.33697 0.33893 Eigenvalues --- 0.33973 0.34029 0.34100 0.34259 0.34420 Eigenvalues --- 0.34785 0.35253 0.36948 0.38186 0.38890 Eigenvalues --- 0.41166 0.51172 0.52132 0.53162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-9.83127109D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19875 -0.08688 -0.06812 -0.04375 Iteration 1 RMS(Cart)= 0.00750531 RMS(Int)= 0.00002451 Iteration 2 RMS(Cart)= 0.00003541 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 -0.00007 0.00010 -0.00012 -0.00002 2.05660 R2 2.06069 -0.00004 0.00003 -0.00013 -0.00010 2.06059 R3 2.05646 -0.00003 0.00006 -0.00004 0.00002 2.05648 R4 2.86986 0.00003 -0.00017 -0.00010 -0.00027 2.86959 R5 2.06643 -0.00005 -0.00002 -0.00020 -0.00021 2.06622 R6 2.89960 0.00003 -0.00025 0.00016 -0.00009 2.89951 R7 2.69308 -0.00010 0.00031 0.00015 0.00046 2.69354 R8 2.07075 -0.00005 0.00003 -0.00009 -0.00006 2.07069 R9 2.80846 0.00010 -0.00020 0.00029 0.00009 2.80855 R10 2.71151 -0.00003 0.00008 -0.00032 -0.00023 2.71127 R11 2.04789 -0.00006 0.00003 -0.00020 -0.00018 2.04772 R12 2.79945 0.00002 -0.00007 -0.00004 -0.00010 2.79935 R13 2.07271 -0.00005 0.00002 -0.00017 -0.00015 2.07256 R14 2.06268 -0.00001 0.00008 0.00008 0.00017 2.06285 R15 2.05992 -0.00006 0.00003 -0.00021 -0.00017 2.05975 R16 2.70546 -0.00008 0.00031 -0.00077 -0.00046 2.70500 R17 1.81645 -0.00012 0.00014 -0.00020 -0.00006 1.81640 R18 2.69005 0.00000 0.00073 0.00050 0.00123 2.69128 R19 1.83014 -0.00004 0.00015 -0.00007 0.00008 1.83022 A1 1.88876 -0.00001 0.00010 0.00006 0.00016 1.88891 A2 1.90070 -0.00003 0.00004 -0.00021 -0.00017 1.90053 A3 1.92326 0.00002 -0.00013 0.00010 -0.00003 1.92323 A4 1.89708 -0.00001 0.00004 -0.00009 -0.00005 1.89703 A5 1.92620 -0.00001 0.00006 -0.00011 -0.00005 1.92615 A6 1.92708 0.00003 -0.00010 0.00025 0.00015 1.92723 A7 1.93703 0.00000 0.00011 0.00030 0.00041 1.93744 A8 1.94316 0.00011 -0.00019 0.00030 0.00011 1.94327 A9 1.81829 -0.00008 -0.00012 -0.00043 -0.00056 1.81773 A10 1.90652 -0.00003 0.00021 0.00027 0.00048 1.90700 A11 1.88655 -0.00001 0.00031 -0.00060 -0.00029 1.88625 A12 1.97064 0.00001 -0.00032 0.00011 -0.00021 1.97043 A13 1.90306 -0.00003 0.00017 -0.00066 -0.00049 1.90257 A14 1.94632 0.00012 -0.00026 0.00047 0.00020 1.94652 A15 1.97305 -0.00008 -0.00012 0.00017 0.00005 1.97310 A16 1.93239 -0.00003 0.00023 0.00000 0.00023 1.93262 A17 1.86472 0.00000 0.00016 -0.00071 -0.00055 1.86418 A18 1.84236 0.00002 -0.00016 0.00072 0.00056 1.84292 A19 2.06756 0.00006 0.00020 0.00100 0.00120 2.06876 A20 2.10699 -0.00006 -0.00015 -0.00066 -0.00081 2.10618 A21 2.07944 0.00001 0.00007 0.00044 0.00051 2.07995 A22 1.93599 0.00001 0.00001 0.00008 0.00010 1.93608 A23 1.94371 -0.00002 -0.00002 -0.00033 -0.00034 1.94336 A24 1.94911 0.00002 -0.00016 0.00016 -0.00001 1.94910 A25 1.85954 -0.00002 -0.00003 -0.00053 -0.00056 1.85899 A26 1.87244 0.00001 0.00018 0.00061 0.00079 1.87323 A27 1.89938 0.00000 0.00003 0.00001 0.00004 1.89941 A28 1.89494 -0.00025 -0.00029 -0.00030 -0.00059 1.89435 A29 1.75445 -0.00027 -0.00015 -0.00059 -0.00074 1.75371 A30 1.91770 0.00014 -0.00076 0.00034 -0.00042 1.91728 A31 1.76943 -0.00008 -0.00060 -0.00050 -0.00110 1.76833 D1 -1.10713 -0.00003 0.00007 -0.00012 -0.00005 -1.10718 D2 1.02064 0.00001 0.00028 0.00065 0.00093 1.02157 D3 -3.13346 0.00003 -0.00027 0.00068 0.00040 -3.13306 D4 3.09106 -0.00003 -0.00001 -0.00018 -0.00019 3.09087 D5 -1.06436 0.00001 0.00020 0.00059 0.00079 -1.06357 D6 1.06473 0.00003 -0.00035 0.00061 0.00026 1.06499 D7 0.99327 -0.00003 -0.00003 -0.00016 -0.00019 0.99308 D8 3.12104 0.00001 0.00019 0.00060 0.00079 3.12183 D9 -1.03306 0.00003 -0.00037 0.00063 0.00026 -1.03280 D10 1.02607 0.00000 -0.00104 -0.00209 -0.00313 1.02293 D11 -1.11315 -0.00001 -0.00128 -0.00195 -0.00322 -1.11637 D12 3.09737 -0.00007 -0.00079 -0.00332 -0.00412 3.09325 D13 -3.11176 0.00006 -0.00088 -0.00132 -0.00220 -3.11396 D14 1.03221 0.00004 -0.00112 -0.00117 -0.00229 1.02992 D15 -1.04046 -0.00002 -0.00063 -0.00255 -0.00319 -1.04365 D16 -1.01214 0.00003 -0.00055 -0.00182 -0.00237 -1.01451 D17 3.13183 0.00001 -0.00079 -0.00167 -0.00246 3.12937 D18 1.05916 -0.00005 -0.00031 -0.00305 -0.00336 1.05580 D19 2.79786 -0.00003 0.00051 0.00012 0.00063 2.79848 D20 0.73652 0.00001 0.00030 0.00026 0.00056 0.73708 D21 -1.37450 0.00005 0.00003 0.00026 0.00029 -1.37421 D22 -0.48441 0.00006 0.00254 0.01355 0.01609 -0.46831 D23 2.91660 0.00005 0.00200 0.01007 0.01207 2.92867 D24 -2.60670 0.00004 0.00234 0.01408 0.01642 -2.59028 D25 0.79430 0.00003 0.00180 0.01060 0.01240 0.80669 D26 1.66469 0.00005 0.00212 0.01452 0.01664 1.68133 D27 -1.21750 0.00004 0.00159 0.01104 0.01262 -1.20488 D28 -1.51682 0.00011 -0.00147 0.00178 0.00031 -1.51651 D29 0.57658 0.00002 -0.00122 0.00059 -0.00063 0.57595 D30 2.63437 0.00000 -0.00096 0.00060 -0.00036 2.63401 D31 1.40840 -0.00005 -0.00128 -0.00873 -0.01002 1.39838 D32 -0.65955 -0.00002 -0.00125 -0.00791 -0.00916 -0.66872 D33 -2.78704 -0.00002 -0.00116 -0.00780 -0.00896 -2.79600 D34 -1.47204 -0.00007 -0.00185 -0.01232 -0.01416 -1.48621 D35 2.74319 -0.00004 -0.00181 -0.01150 -0.01331 2.72988 D36 0.61570 -0.00004 -0.00172 -0.01138 -0.01310 0.60260 D37 -2.39151 0.00002 -0.00313 0.00110 -0.00203 -2.39354 D38 1.55255 0.00001 0.00087 0.00044 0.00131 1.55386 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.027544 0.001800 NO RMS Displacement 0.007505 0.001200 NO Predicted change in Energy=-4.067136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503933 2.746583 -0.002768 2 6 0 -0.427837 2.310605 0.352384 3 1 0 -0.391588 2.268894 1.441402 4 1 0 -1.253688 2.954030 0.055313 5 6 0 -0.607821 0.917302 -0.224001 6 1 0 -0.696973 0.952204 -1.313196 7 6 0 0.560430 -0.000666 0.159107 8 1 0 0.628239 -0.055071 1.251416 9 6 0 1.841837 0.474979 -0.424508 10 1 0 1.810076 1.056658 -1.338204 11 6 0 3.134029 -0.092428 0.025697 12 1 0 3.328178 -1.057220 -0.458400 13 1 0 3.132664 -0.279626 1.101136 14 1 0 3.968652 0.565714 -0.215745 15 8 0 -1.855318 0.478662 0.307979 16 8 0 -2.344126 -0.594340 -0.503631 17 1 0 -3.272072 -0.353197 -0.571925 18 8 0 0.396821 -1.345270 -0.313931 19 8 0 -0.348866 -2.103770 0.633102 20 1 0 -1.255887 -1.941236 0.334925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088304 0.000000 3 H 1.765154 1.090418 0.000000 4 H 1.770773 1.088245 1.770274 0.000000 5 C 2.152024 1.518522 2.155719 2.154861 0.000000 6 H 2.525706 2.166066 3.068345 2.487983 1.093395 7 C 2.752594 2.521112 2.775162 3.468722 1.534356 8 H 3.072083 2.742258 2.544987 3.745264 2.156434 9 C 2.669838 3.020679 3.418762 3.994771 2.497333 10 H 2.518977 3.072251 3.747405 3.863749 2.665913 11 C 3.870168 4.309082 4.473258 5.341708 3.883728 12 H 4.759503 5.109527 5.339376 6.111262 4.409735 13 H 4.157737 4.466218 4.362464 5.548907 4.144859 14 H 4.099491 4.764088 4.965748 5.748944 4.589966 15 O 3.287262 2.322862 2.575283 2.559931 1.425361 16 O 4.418604 3.583801 3.974125 3.753985 2.319053 17 H 4.918413 4.004979 4.384750 3.924927 2.972112 18 O 4.105064 3.806502 4.094504 4.620011 2.477221 19 O 4.965634 4.423997 4.446950 5.170482 3.150961 20 H 5.018630 4.331757 4.438074 4.903246 2.983894 6 7 8 9 10 6 H 0.000000 7 C 2.157939 0.000000 8 H 3.057454 1.095763 0.000000 9 C 2.731861 1.486219 2.136000 0.000000 10 H 2.509348 2.218443 3.055947 1.083605 0.000000 11 C 4.190521 2.578688 2.789762 1.481350 2.221143 12 H 4.579334 3.026227 3.349245 2.134946 2.747211 13 H 4.691751 2.753475 2.518959 2.136178 3.079818 14 H 4.808516 3.475238 3.700851 2.138962 2.482014 15 O 2.047978 2.467338 2.709796 3.769018 4.059446 16 O 2.400064 3.037781 3.493702 4.321109 4.547493 17 H 2.980719 3.917493 4.315770 5.182631 5.329455 18 O 2.733734 1.434744 2.041685 2.326716 2.969121 19 O 3.639812 2.339773 2.352491 3.545091 4.305274 20 H 3.376489 2.663781 2.819132 4.001340 4.602918 11 12 13 14 15 11 C 0.000000 12 H 1.096753 0.000000 13 H 1.091611 1.753577 0.000000 14 H 1.089973 1.761534 1.774163 0.000000 15 O 5.029852 5.460302 5.107256 5.848118 0.000000 16 O 5.526508 5.691338 5.715728 6.424933 1.431425 17 H 6.439199 6.638662 6.620059 7.307485 1.863709 18 O 3.029401 2.949016 3.259271 4.052096 2.964056 19 O 4.067555 3.975839 3.958233 5.146616 3.007334 20 H 4.773372 4.735451 4.754725 5.820983 2.493180 16 17 18 19 20 16 O 0.000000 17 H 0.961196 0.000000 18 O 2.848275 3.809402 0.000000 19 O 2.748018 3.614101 1.424164 0.000000 20 H 1.923946 2.721993 1.872867 0.968511 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.479705 2.750176 0.016097 2 6 0 -0.449707 2.304041 0.364753 3 1 0 -0.415851 2.252323 1.453418 4 1 0 -1.279533 2.944163 0.071652 5 6 0 -0.618000 0.914955 -0.225186 6 1 0 -0.704707 0.959479 -1.314227 7 6 0 0.556024 0.002011 0.152235 8 1 0 0.621524 -0.062200 1.244152 9 6 0 1.835337 0.492533 -0.423608 10 1 0 1.801559 1.082559 -1.331864 11 6 0 3.130552 -0.069600 0.024523 12 1 0 3.332997 -1.028330 -0.468143 13 1 0 3.127900 -0.266944 1.098145 14 1 0 3.960903 0.596898 -0.208582 15 8 0 -1.863548 0.462173 0.299460 16 8 0 -2.342431 -0.606681 -0.523463 17 1 0 -3.271955 -0.371720 -0.591846 18 8 0 0.403491 -1.339234 -0.333861 19 8 0 -0.338937 -2.112088 0.604084 20 1 0 -1.246388 -1.953407 0.305141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0882818 1.2670276 0.8617920 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2022349690 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.1910398423 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.79D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000178 0.000160 -0.001436 Ang= -0.17 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835410765 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000052625 0.000016854 0.000052514 2 6 0.000008529 0.000127840 -0.000065585 3 1 0.000011184 -0.000003780 -0.000011033 4 1 0.000040854 -0.000016886 0.000005562 5 6 -0.000176528 -0.000145217 0.000194992 6 1 -0.000051194 -0.000027774 -0.000001449 7 6 0.000010859 -0.000047480 -0.000236404 8 1 0.000020994 0.000021750 0.000034771 9 6 0.000016905 -0.000041571 -0.000075664 10 1 0.000001460 0.000082692 0.000102229 11 6 0.000095094 0.000017908 -0.000049197 12 1 -0.000027510 -0.000000245 0.000063908 13 1 0.000013058 0.000016893 -0.000001600 14 1 -0.000023788 -0.000052494 0.000001282 15 8 0.000151546 0.000207519 -0.000014759 16 8 -0.000116106 -0.000174048 -0.000112523 17 1 0.000087551 0.000023571 0.000024861 18 8 -0.000149695 -0.000145303 0.000407890 19 8 0.000081164 0.000180268 -0.000346219 20 1 0.000058247 -0.000040496 0.000026428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407890 RMS 0.000110631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358833 RMS 0.000063690 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 DE= -6.09D-06 DEPred=-4.07D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 3.5422D-01 1.4001D-01 Trust test= 1.50D+00 RLast= 4.67D-02 DXMaxT set to 2.11D-01 ITU= 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00134 0.00365 0.00380 0.00448 0.00877 Eigenvalues --- 0.00959 0.01254 0.02384 0.03974 0.04457 Eigenvalues --- 0.04992 0.05176 0.05628 0.05679 0.06032 Eigenvalues --- 0.07136 0.07297 0.07767 0.08863 0.15533 Eigenvalues --- 0.15915 0.15993 0.16000 0.16002 0.16016 Eigenvalues --- 0.16149 0.16555 0.17144 0.19394 0.19813 Eigenvalues --- 0.20214 0.21723 0.24954 0.28450 0.29195 Eigenvalues --- 0.31212 0.33141 0.33369 0.33653 0.33924 Eigenvalues --- 0.33959 0.34034 0.34097 0.34268 0.34473 Eigenvalues --- 0.34725 0.35111 0.37346 0.38919 0.39958 Eigenvalues --- 0.46655 0.51325 0.52372 0.53299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.09395292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98972 -1.02953 -0.07101 0.10622 0.00460 Iteration 1 RMS(Cart)= 0.01005572 RMS(Int)= 0.00005871 Iteration 2 RMS(Cart)= 0.00008342 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05660 -0.00005 -0.00003 -0.00009 -0.00012 2.05648 R2 2.06059 -0.00001 -0.00008 0.00004 -0.00004 2.06055 R3 2.05648 -0.00004 0.00004 -0.00011 -0.00007 2.05642 R4 2.86959 0.00011 -0.00014 0.00035 0.00021 2.86980 R5 2.06622 0.00000 -0.00015 0.00011 -0.00004 2.06618 R6 2.89951 0.00006 0.00022 0.00002 0.00024 2.89975 R7 2.69354 -0.00016 0.00036 -0.00033 0.00003 2.69358 R8 2.07069 0.00003 -0.00002 0.00043 0.00041 2.07110 R9 2.80855 0.00005 0.00030 -0.00019 0.00011 2.80866 R10 2.71127 -0.00002 -0.00029 -0.00038 -0.00067 2.71061 R11 2.04772 -0.00004 -0.00015 -0.00014 -0.00029 2.04742 R12 2.79935 0.00006 0.00002 0.00010 0.00012 2.79946 R13 2.07256 -0.00003 -0.00011 -0.00008 -0.00019 2.07237 R14 2.06285 -0.00001 0.00017 0.00012 0.00029 2.06314 R15 2.05975 -0.00005 -0.00015 -0.00019 -0.00034 2.05941 R16 2.70500 0.00017 -0.00070 0.00056 -0.00014 2.70486 R17 1.81640 -0.00008 -0.00006 -0.00005 -0.00011 1.81629 R18 2.69128 -0.00036 0.00073 -0.00107 -0.00034 2.69094 R19 1.83022 -0.00007 0.00004 -0.00015 -0.00011 1.83011 A1 1.88891 -0.00003 0.00010 -0.00027 -0.00017 1.88874 A2 1.90053 -0.00003 -0.00021 -0.00013 -0.00034 1.90019 A3 1.92323 0.00007 0.00001 0.00078 0.00079 1.92402 A4 1.89703 0.00001 -0.00009 0.00000 -0.00009 1.89694 A5 1.92615 -0.00002 -0.00007 -0.00014 -0.00021 1.92594 A6 1.92723 0.00000 0.00025 -0.00025 0.00000 1.92723 A7 1.93744 -0.00001 0.00024 0.00003 0.00027 1.93771 A8 1.94327 0.00005 0.00008 0.00021 0.00029 1.94356 A9 1.81773 -0.00002 -0.00048 0.00037 -0.00010 1.81763 A10 1.90700 -0.00002 0.00037 -0.00023 0.00014 1.90714 A11 1.88625 -0.00002 -0.00038 -0.00018 -0.00056 1.88570 A12 1.97043 0.00002 0.00012 -0.00018 -0.00006 1.97037 A13 1.90257 -0.00003 -0.00066 0.00004 -0.00062 1.90195 A14 1.94652 0.00010 0.00032 0.00016 0.00048 1.94700 A15 1.97310 -0.00002 0.00023 0.00026 0.00048 1.97359 A16 1.93262 -0.00004 -0.00001 -0.00048 -0.00049 1.93213 A17 1.86418 0.00002 -0.00062 0.00055 -0.00008 1.86410 A18 1.84292 -0.00004 0.00076 -0.00054 0.00021 1.84314 A19 2.06876 0.00001 0.00110 0.00055 0.00164 2.07040 A20 2.10618 -0.00003 -0.00072 -0.00050 -0.00123 2.10494 A21 2.07995 0.00003 0.00051 0.00067 0.00117 2.08113 A22 1.93608 0.00000 0.00011 0.00002 0.00013 1.93621 A23 1.94336 0.00000 -0.00033 -0.00015 -0.00048 1.94288 A24 1.94910 0.00004 0.00012 0.00018 0.00030 1.94940 A25 1.85899 -0.00002 -0.00058 -0.00047 -0.00105 1.85793 A26 1.87323 0.00000 0.00068 0.00044 0.00112 1.87434 A27 1.89941 -0.00001 0.00000 -0.00002 -0.00002 1.89940 A28 1.89435 0.00002 -0.00010 0.00043 0.00033 1.89468 A29 1.75371 -0.00009 -0.00051 0.00085 0.00033 1.75405 A30 1.91728 0.00023 0.00008 0.00011 0.00019 1.91747 A31 1.76833 0.00004 -0.00096 0.00109 0.00012 1.76845 D1 -1.10718 -0.00002 -0.00015 -0.00065 -0.00081 -1.10799 D2 1.02157 -0.00002 0.00054 -0.00079 -0.00024 1.02132 D3 -3.13306 0.00002 0.00044 -0.00066 -0.00022 -3.13329 D4 3.09087 -0.00001 -0.00024 -0.00073 -0.00096 3.08990 D5 -1.06357 -0.00001 0.00046 -0.00086 -0.00040 -1.06397 D6 1.06499 0.00002 0.00035 -0.00073 -0.00038 1.06461 D7 0.99308 -0.00001 -0.00025 -0.00047 -0.00072 0.99236 D8 3.12183 -0.00001 0.00045 -0.00060 -0.00015 3.12168 D9 -1.03280 0.00003 0.00034 -0.00048 -0.00013 -1.03294 D10 1.02293 0.00002 -0.00038 -0.00004 -0.00043 1.02251 D11 -1.11637 0.00003 -0.00012 0.00042 0.00030 -1.11607 D12 3.09325 0.00001 -0.00147 0.00083 -0.00064 3.09261 D13 -3.11396 0.00002 0.00023 -0.00003 0.00020 -3.11376 D14 1.02992 0.00003 0.00049 0.00044 0.00093 1.03085 D15 -1.04365 0.00002 -0.00086 0.00085 -0.00001 -1.04366 D16 -1.01451 0.00000 0.00009 -0.00054 -0.00045 -1.01496 D17 3.12937 0.00001 0.00035 -0.00007 0.00028 3.12965 D18 1.05580 -0.00001 -0.00100 0.00034 -0.00066 1.05514 D19 2.79848 -0.00002 0.00028 0.00039 0.00067 2.79915 D20 0.73708 0.00001 0.00041 0.00025 0.00066 0.73775 D21 -1.37421 0.00004 0.00013 0.00079 0.00092 -1.37329 D22 -0.46831 0.00003 0.01528 0.00888 0.02415 -0.44416 D23 2.92867 0.00001 0.01130 0.00558 0.01688 2.94555 D24 -2.59028 0.00003 0.01591 0.00904 0.02496 -2.56533 D25 0.80669 0.00001 0.01194 0.00575 0.01768 0.82438 D26 1.68133 0.00004 0.01624 0.00893 0.02517 1.70650 D27 -1.20488 0.00003 0.01226 0.00564 0.01790 -1.18698 D28 -1.51651 0.00009 0.00196 -0.00149 0.00047 -1.51604 D29 0.57595 0.00006 0.00086 -0.00092 -0.00006 0.57589 D30 2.63401 0.00000 0.00092 -0.00147 -0.00055 2.63346 D31 1.39838 -0.00004 -0.00957 -0.00693 -0.01650 1.38188 D32 -0.66872 -0.00001 -0.00870 -0.00626 -0.01496 -0.68367 D33 -2.79600 -0.00002 -0.00856 -0.00625 -0.01480 -2.81080 D34 -1.48621 -0.00006 -0.01366 -0.01022 -0.02389 -1.51009 D35 2.72988 -0.00003 -0.01279 -0.00955 -0.02234 2.70754 D36 0.60260 -0.00003 -0.01264 -0.00954 -0.02218 0.58041 D37 -2.39354 0.00002 0.00199 0.00477 0.00677 -2.38677 D38 1.55386 0.00003 -0.00051 0.00170 0.00119 1.55505 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.044690 0.001800 NO RMS Displacement 0.010053 0.001200 NO Predicted change in Energy=-3.755981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.498781 2.750950 -0.002330 2 6 0 -0.432553 2.312632 0.350885 3 1 0 -0.398788 2.272235 1.440010 4 1 0 -1.259229 2.953735 0.051232 5 6 0 -0.608109 0.918059 -0.224079 6 1 0 -0.695790 0.951093 -1.313433 7 6 0 0.561465 0.002956 0.162335 8 1 0 0.627073 -0.049282 1.255099 9 6 0 1.843414 0.480364 -0.418791 10 1 0 1.813038 1.080307 -1.320461 11 6 0 3.133389 -0.100387 0.020840 12 1 0 3.313199 -1.067533 -0.463869 13 1 0 3.138245 -0.287912 1.096370 14 1 0 3.972753 0.549100 -0.226712 15 8 0 -1.855654 0.477287 0.306068 16 8 0 -2.340355 -0.598495 -0.504195 17 1 0 -3.267430 -0.356556 -0.580234 18 8 0 0.401868 -1.342586 -0.308327 19 8 0 -0.343975 -2.101040 0.638349 20 1 0 -1.250657 -1.942119 0.337396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088240 0.000000 3 H 1.764977 1.090397 0.000000 4 H 1.770477 1.088209 1.770171 0.000000 5 C 2.152643 1.518631 2.155644 2.154931 0.000000 6 H 2.526950 2.166341 3.068399 2.488041 1.093375 7 C 2.753637 2.521552 2.775638 3.469058 1.534481 8 H 3.072277 2.742088 2.544803 3.745068 2.156245 9 C 2.671524 3.021529 3.419564 3.995608 2.497891 10 H 2.501158 3.058546 3.732703 3.850987 2.662768 11 C 3.882244 4.318279 4.485494 5.350110 3.885360 12 H 4.766003 5.110773 5.343936 6.110893 4.401901 13 H 4.172361 4.479863 4.379845 5.562227 4.151280 14 H 4.119099 4.780208 4.985733 5.764821 4.595698 15 O 3.287556 2.322869 2.574903 2.559972 1.425379 16 O 4.419429 3.584067 3.973753 3.754420 2.319284 17 H 4.916799 4.003508 4.384180 3.922964 2.970433 18 O 4.106101 3.806762 4.094467 4.620270 2.477431 19 O 4.966137 4.423910 4.446482 5.170410 3.150953 20 H 5.020045 4.332711 4.438718 4.904217 2.984751 6 7 8 9 10 6 H 0.000000 7 C 2.158134 0.000000 8 H 3.057461 1.095978 0.000000 9 C 2.733044 1.486277 2.135865 0.000000 10 H 2.512163 2.219415 3.052211 1.083450 0.000000 11 C 4.189093 2.577885 2.794213 1.481412 2.221813 12 H 4.568216 3.018297 3.347680 2.135014 2.756347 13 H 4.694902 2.756234 2.527474 2.136012 3.077218 14 H 4.810182 3.476567 3.707749 2.139089 2.478474 15 O 2.047574 2.467410 2.709589 3.769422 4.058145 16 O 2.400143 3.037526 3.493191 4.321477 4.553608 17 H 2.976720 3.916771 4.316251 5.181431 5.331385 18 O 2.734237 1.434391 2.041484 2.326672 2.980977 19 O 3.639882 2.339489 2.352239 3.544836 4.314001 20 H 3.376950 2.664160 2.819731 4.001690 4.611917 11 12 13 14 15 11 C 0.000000 12 H 1.096652 0.000000 13 H 1.091767 1.752931 0.000000 14 H 1.089793 1.762032 1.774131 0.000000 15 O 5.030468 5.449432 5.113623 5.853148 0.000000 16 O 5.521381 5.673120 5.716059 6.422563 1.431352 17 H 6.434080 6.619947 6.621811 7.305165 1.863850 18 O 3.018711 2.928428 3.251657 4.041826 2.964089 19 O 4.059062 3.957011 3.952603 5.138649 3.007217 20 H 4.765715 4.715475 4.751305 5.814499 2.494099 16 17 18 19 20 16 O 0.000000 17 H 0.961137 0.000000 18 O 2.848126 3.809191 0.000000 19 O 2.747469 3.615904 1.423984 0.000000 20 H 1.923810 2.724597 1.872762 0.968453 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.464111 2.755814 0.019730 2 6 0 -0.463333 2.303695 0.365712 3 1 0 -0.431845 2.251747 1.454415 4 1 0 -1.296106 2.939136 0.070922 5 6 0 -0.622454 0.913694 -0.224896 6 1 0 -0.707774 0.957705 -1.314048 7 6 0 0.555926 0.007013 0.154553 8 1 0 0.619374 -0.056472 1.246849 9 6 0 1.834111 0.504471 -0.417986 10 1 0 1.799529 1.113884 -1.313130 11 6 0 3.129157 -0.067189 0.018639 12 1 0 3.320560 -1.026989 -0.476128 13 1 0 3.133353 -0.266409 1.092068 14 1 0 3.962103 0.593932 -0.219622 15 8 0 -1.866503 0.453795 0.297157 16 8 0 -2.337592 -0.618193 -0.526060 17 1 0 -3.267023 -0.385392 -0.601868 18 8 0 0.411977 -1.334932 -0.331182 19 8 0 -0.328021 -2.111655 0.605213 20 1 0 -1.235608 -1.959183 0.303652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0881833 1.2678374 0.8619736 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2524259340 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2412284250 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000224 0.000116 -0.001997 Ang= -0.23 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7549 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) = -497.835415842 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000029018 -0.000008126 0.000033156 2 6 -0.000015701 0.000074983 -0.000041979 3 1 0.000008618 -0.000004094 0.000005026 4 1 0.000009113 -0.000019542 -0.000001609 5 6 -0.000158247 -0.000168614 0.000118263 6 1 0.000016088 0.000000596 -0.000019220 7 6 0.000014359 0.000091293 -0.000151111 8 1 0.000010894 -0.000023351 0.000012848 9 6 0.000053530 -0.000014054 -0.000031786 10 1 -0.000002022 0.000012831 0.000031833 11 6 0.000045880 0.000030108 -0.000020212 12 1 -0.000014603 -0.000001535 0.000031007 13 1 0.000010080 0.000016891 0.000006593 14 1 -0.000010704 -0.000026379 0.000001778 15 8 0.000130803 0.000189588 0.000058259 16 8 -0.000032721 -0.000143089 -0.000125146 17 1 0.000034386 0.000034816 0.000033924 18 8 -0.000170597 -0.000150076 0.000319220 19 8 0.000091088 0.000134058 -0.000292972 20 1 0.000008774 -0.000026305 0.000032128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319220 RMS 0.000090022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281941 RMS 0.000049941 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 DE= -5.08D-06 DEPred=-3.76D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 3.5422D-01 2.1427D-01 Trust test= 1.35D+00 RLast= 7.14D-02 DXMaxT set to 2.14D-01 ITU= 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00116 0.00366 0.00389 0.00443 0.00913 Eigenvalues --- 0.00954 0.01259 0.02361 0.03895 0.04482 Eigenvalues --- 0.05009 0.05238 0.05628 0.05676 0.05974 Eigenvalues --- 0.07132 0.07291 0.07775 0.08892 0.15549 Eigenvalues --- 0.15968 0.16000 0.16002 0.16008 0.16042 Eigenvalues --- 0.16120 0.16661 0.17191 0.19237 0.19974 Eigenvalues --- 0.20312 0.21741 0.25196 0.28418 0.29353 Eigenvalues --- 0.31088 0.33233 0.33360 0.33727 0.33954 Eigenvalues --- 0.34002 0.34066 0.34110 0.34300 0.34389 Eigenvalues --- 0.34791 0.35045 0.37494 0.39002 0.40101 Eigenvalues --- 0.43945 0.51208 0.52472 0.53027 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.98728585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13069 -0.03415 -0.17761 0.06082 0.02025 Iteration 1 RMS(Cart)= 0.00214557 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05648 -0.00004 -0.00003 -0.00007 -0.00010 2.05638 R2 2.06055 0.00001 0.00000 0.00000 0.00001 2.06056 R3 2.05642 -0.00002 0.00000 -0.00005 -0.00005 2.05637 R4 2.86980 0.00004 0.00007 -0.00004 0.00002 2.86982 R5 2.06618 0.00002 0.00002 0.00002 0.00004 2.06622 R6 2.89975 -0.00001 0.00016 -0.00023 -0.00008 2.89967 R7 2.69358 -0.00015 -0.00004 -0.00022 -0.00026 2.69332 R8 2.07110 0.00001 0.00008 0.00005 0.00012 2.07122 R9 2.80866 0.00007 0.00011 0.00003 0.00014 2.80879 R10 2.71061 0.00003 -0.00013 0.00004 -0.00010 2.71051 R11 2.04742 -0.00002 -0.00004 -0.00007 -0.00011 2.04732 R12 2.79946 0.00002 0.00006 -0.00004 0.00002 2.79949 R13 2.07237 -0.00001 -0.00002 -0.00006 -0.00008 2.07230 R14 2.06314 0.00000 0.00005 0.00003 0.00008 2.06322 R15 2.05941 -0.00002 -0.00005 -0.00009 -0.00013 2.05928 R16 2.70486 0.00013 -0.00017 0.00037 0.00020 2.70506 R17 1.81629 -0.00003 -0.00002 -0.00003 -0.00005 1.81624 R18 2.69094 -0.00028 -0.00018 -0.00047 -0.00064 2.69030 R19 1.83011 -0.00002 -0.00001 -0.00004 -0.00005 1.83006 A1 1.88874 -0.00001 -0.00004 -0.00007 -0.00010 1.88864 A2 1.90019 0.00000 -0.00007 0.00011 0.00003 1.90022 A3 1.92402 0.00003 0.00013 0.00010 0.00023 1.92425 A4 1.89694 0.00001 -0.00003 0.00008 0.00004 1.89698 A5 1.92594 -0.00001 -0.00003 -0.00006 -0.00009 1.92585 A6 1.92723 -0.00002 0.00005 -0.00016 -0.00011 1.92712 A7 1.93771 -0.00001 0.00004 -0.00012 -0.00009 1.93763 A8 1.94356 0.00006 0.00010 0.00001 0.00011 1.94367 A9 1.81763 -0.00005 -0.00008 -0.00021 -0.00029 1.81734 A10 1.90714 -0.00003 0.00001 -0.00008 -0.00007 1.90707 A11 1.88570 0.00002 -0.00015 0.00037 0.00022 1.88592 A12 1.97037 0.00001 0.00007 0.00004 0.00011 1.97048 A13 1.90195 -0.00001 -0.00018 -0.00003 -0.00021 1.90174 A14 1.94700 0.00008 0.00016 0.00019 0.00035 1.94735 A15 1.97359 -0.00006 0.00011 -0.00018 -0.00007 1.97351 A16 1.93213 -0.00003 -0.00013 0.00004 -0.00009 1.93204 A17 1.86410 0.00001 -0.00007 -0.00010 -0.00017 1.86393 A18 1.84314 0.00001 0.00010 0.00008 0.00018 1.84332 A19 2.07040 -0.00002 0.00026 0.00009 0.00035 2.07075 A20 2.10494 0.00001 -0.00019 -0.00004 -0.00023 2.10471 A21 2.08113 0.00001 0.00019 0.00018 0.00036 2.08149 A22 1.93621 0.00000 0.00003 -0.00001 0.00002 1.93624 A23 1.94288 0.00000 -0.00008 -0.00006 -0.00014 1.94274 A24 1.94940 0.00002 0.00009 0.00003 0.00012 1.94952 A25 1.85793 -0.00001 -0.00019 -0.00009 -0.00028 1.85765 A26 1.87434 0.00000 0.00016 0.00017 0.00033 1.87468 A27 1.89940 -0.00001 -0.00001 -0.00004 -0.00006 1.89934 A28 1.89468 -0.00005 0.00004 -0.00009 -0.00004 1.89464 A29 1.75405 -0.00010 -0.00004 -0.00027 -0.00031 1.75373 A30 1.91747 0.00020 0.00018 0.00038 0.00057 1.91804 A31 1.76845 0.00007 0.00002 0.00034 0.00036 1.76881 D1 -1.10799 -0.00001 -0.00011 -0.00032 -0.00043 -1.10842 D2 1.02132 -0.00001 0.00000 -0.00051 -0.00051 1.02082 D3 -3.13329 0.00000 0.00009 -0.00058 -0.00049 -3.13378 D4 3.08990 0.00000 -0.00012 -0.00027 -0.00039 3.08951 D5 -1.06397 -0.00001 -0.00001 -0.00046 -0.00047 -1.06443 D6 1.06461 0.00001 0.00008 -0.00053 -0.00045 1.06415 D7 0.99236 0.00000 -0.00009 -0.00022 -0.00031 0.99205 D8 3.12168 0.00000 0.00002 -0.00041 -0.00039 3.12129 D9 -1.03294 0.00001 0.00011 -0.00048 -0.00037 -1.03331 D10 1.02251 0.00001 0.00006 -0.00059 -0.00053 1.02198 D11 -1.11607 0.00000 0.00024 -0.00074 -0.00050 -1.11656 D12 3.09261 -0.00002 -0.00008 -0.00085 -0.00093 3.09168 D13 -3.11376 0.00001 0.00019 -0.00080 -0.00061 -3.11438 D14 1.03085 0.00000 0.00037 -0.00095 -0.00058 1.03027 D15 -1.04366 -0.00002 0.00004 -0.00106 -0.00101 -1.04467 D16 -1.01496 0.00002 0.00005 -0.00036 -0.00031 -1.01528 D17 3.12965 0.00002 0.00023 -0.00051 -0.00028 3.12937 D18 1.05514 -0.00001 -0.00009 -0.00062 -0.00071 1.05443 D19 2.79915 -0.00003 -0.00001 -0.00114 -0.00115 2.79800 D20 0.73775 0.00000 0.00006 -0.00106 -0.00100 0.73674 D21 -1.37329 0.00001 0.00010 -0.00124 -0.00114 -1.37443 D22 -0.44416 0.00001 0.00398 0.00046 0.00444 -0.43972 D23 2.94555 0.00000 0.00280 -0.00061 0.00219 2.94774 D24 -2.56533 -0.00001 0.00418 0.00035 0.00453 -2.56080 D25 0.82438 -0.00002 0.00301 -0.00073 0.00228 0.82666 D26 1.70650 -0.00002 0.00427 0.00040 0.00468 1.71118 D27 -1.18698 -0.00002 0.00310 -0.00067 0.00243 -1.18455 D28 -1.51604 0.00007 0.00056 0.00114 0.00171 -1.51434 D29 0.57589 0.00003 0.00036 0.00093 0.00130 0.57719 D30 2.63346 0.00000 0.00023 0.00097 0.00119 2.63465 D31 1.38188 -0.00002 -0.00275 -0.00274 -0.00549 1.37639 D32 -0.68367 -0.00001 -0.00248 -0.00258 -0.00506 -0.68873 D33 -2.81080 -0.00001 -0.00247 -0.00250 -0.00497 -2.81577 D34 -1.51009 -0.00003 -0.00394 -0.00381 -0.00775 -1.51784 D35 2.70754 -0.00002 -0.00367 -0.00365 -0.00732 2.70022 D36 0.58041 -0.00002 -0.00366 -0.00357 -0.00723 0.57318 D37 -2.38677 -0.00001 0.00352 -0.00509 -0.00157 -2.38834 D38 1.55505 0.00000 0.00026 -0.00025 0.00001 1.55506 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.008341 0.001800 NO RMS Displacement 0.002145 0.001200 NO Predicted change in Energy=-6.564779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.497693 2.751573 -0.001287 2 6 0 -0.433617 2.312591 0.351004 3 1 0 -0.400728 2.272148 1.440158 4 1 0 -1.260466 2.953108 0.050667 5 6 0 -0.607954 0.917893 -0.224062 6 1 0 -0.695155 0.950977 -1.313471 7 6 0 0.562024 0.003517 0.162689 8 1 0 0.627442 -0.048194 1.255555 9 6 0 1.844079 0.481017 -0.418316 10 1 0 1.813938 1.084121 -1.317815 11 6 0 3.133725 -0.101439 0.020063 12 1 0 3.310016 -1.070564 -0.461889 13 1 0 3.140457 -0.285817 1.096172 14 1 0 3.974035 0.545306 -0.231126 15 8 0 -1.855319 0.476623 0.305726 16 8 0 -2.339999 -0.598540 -0.505553 17 1 0 -3.267324 -0.357153 -0.579946 18 8 0 0.402779 -1.342310 -0.307118 19 8 0 -0.344312 -2.100317 0.638419 20 1 0 -1.250631 -1.941733 0.336286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088188 0.000000 3 H 1.764872 1.090401 0.000000 4 H 1.770435 1.088183 1.770181 0.000000 5 C 2.152781 1.518643 2.155592 2.154842 0.000000 6 H 2.527223 2.166304 3.068331 2.487765 1.093394 7 C 2.753695 2.521624 2.775879 3.469020 1.534441 8 H 3.071674 2.741782 2.544641 3.744832 2.156106 9 C 2.672469 3.022320 3.420707 3.996170 2.498212 10 H 2.499228 3.057058 3.731296 3.849391 2.662609 11 C 3.884430 4.320069 4.488089 5.351645 3.885717 12 H 4.767604 5.110903 5.344262 6.110806 4.400115 13 H 4.173051 4.481184 4.381952 5.563437 4.152411 14 H 4.123759 4.784304 4.991365 5.768615 4.597118 15 O 3.287296 2.322512 2.574234 2.559664 1.425241 16 O 4.419280 3.583667 3.973338 3.753528 2.319221 17 H 4.916745 4.003011 4.383083 3.922114 2.970631 18 O 4.106387 3.806702 4.094252 4.620065 2.477296 19 O 4.965786 4.423160 4.445719 5.169322 3.150075 20 H 5.019732 4.332090 4.438205 4.903176 2.984038 6 7 8 9 10 6 H 0.000000 7 C 2.158061 0.000000 8 H 3.057368 1.096043 0.000000 9 C 2.733107 1.486350 2.135911 0.000000 10 H 2.512626 2.219658 3.051581 1.083393 0.000000 11 C 4.188820 2.577790 2.794768 1.481424 2.222005 12 H 4.566532 3.015826 3.345304 2.135011 2.759262 13 H 4.695525 2.757430 2.529252 2.135955 3.076315 14 H 4.810132 3.477131 3.709737 2.139132 2.477344 15 O 2.047630 2.467354 2.709559 3.769589 4.058125 16 O 2.399843 3.038217 3.494294 4.321986 4.554812 17 H 2.977469 3.917333 4.316680 5.182191 5.333005 18 O 2.734478 1.434339 2.041361 2.326850 2.983361 19 O 3.639143 2.339633 2.352949 3.545283 4.315732 20 H 3.376096 2.664555 2.820940 4.002046 4.613396 11 12 13 14 15 11 C 0.000000 12 H 1.096613 0.000000 13 H 1.091811 1.752750 0.000000 14 H 1.089723 1.762159 1.774073 0.000000 15 O 5.030538 5.446440 5.115065 5.854424 0.000000 16 O 5.521325 5.669867 5.718279 6.422672 1.431456 17 H 6.434192 6.616971 6.623754 7.305709 1.863695 18 O 3.017428 2.924009 3.252734 4.040140 2.963630 19 O 4.058893 3.952871 3.955447 5.138438 3.005736 20 H 4.765422 4.711213 4.754065 5.814159 2.492996 16 17 18 19 20 16 O 0.000000 17 H 0.961111 0.000000 18 O 2.848754 3.809807 0.000000 19 O 2.747139 3.614835 1.423643 0.000000 20 H 1.923430 2.723495 1.872710 0.968425 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.461912 2.756544 0.020824 2 6 0 -0.465324 2.303450 0.365922 3 1 0 -0.434630 2.251438 1.454649 4 1 0 -1.298495 2.938033 0.070501 5 6 0 -0.622786 0.913295 -0.224800 6 1 0 -0.707707 0.957351 -1.314001 7 6 0 0.556320 0.007736 0.154908 8 1 0 0.619656 -0.055224 1.247307 9 6 0 1.834405 0.505730 -0.417575 10 1 0 1.799758 1.118286 -1.310500 11 6 0 3.129364 -0.067192 0.017693 12 1 0 3.317562 -1.028966 -0.474375 13 1 0 3.135531 -0.263268 1.091735 14 1 0 3.963056 0.591524 -0.224270 15 8 0 -1.866462 0.452472 0.296953 16 8 0 -2.337219 -0.619031 -0.527264 17 1 0 -3.266981 -0.387118 -0.601374 18 8 0 0.413151 -1.334540 -0.329988 19 8 0 -0.327778 -2.111085 0.605299 20 1 0 -1.235065 -1.959236 0.302611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0886994 1.2676781 0.8619840 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2666251372 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2554280205 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000036 -0.000191 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835416782 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000533 0.000001162 0.000013252 2 6 0.000000417 0.000063771 -0.000021136 3 1 0.000001818 -0.000001505 0.000004968 4 1 0.000002041 -0.000005653 -0.000000907 5 6 -0.000089166 -0.000066249 0.000075082 6 1 -0.000006350 -0.000006623 -0.000004319 7 6 -0.000013059 0.000042732 -0.000046523 8 1 0.000018445 -0.000019331 0.000008224 9 6 0.000008272 -0.000023046 0.000007755 10 1 -0.000010110 0.000002174 0.000006062 11 6 0.000020216 0.000032143 -0.000007248 12 1 -0.000010594 -0.000011798 0.000016909 13 1 0.000009739 0.000014458 0.000013222 14 1 -0.000001212 -0.000013754 -0.000003303 15 8 0.000084225 0.000116855 0.000023495 16 8 -0.000010890 -0.000112488 -0.000090244 17 1 0.000002717 0.000022573 0.000017425 18 8 -0.000070725 -0.000091642 0.000092237 19 8 0.000066066 0.000062696 -0.000119751 20 1 -0.000002383 -0.000006475 0.000014799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119751 RMS 0.000044562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131918 RMS 0.000025492 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 DE= -9.40D-07 DEPred=-6.56D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.85D-02 DXMaxT set to 2.14D-01 ITU= 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00102 0.00366 0.00378 0.00454 0.00731 Eigenvalues --- 0.00954 0.01332 0.02359 0.03914 0.04463 Eigenvalues --- 0.05013 0.05521 0.05635 0.05675 0.05964 Eigenvalues --- 0.07128 0.07282 0.07809 0.08929 0.15515 Eigenvalues --- 0.15946 0.15979 0.16001 0.16004 0.16034 Eigenvalues --- 0.16126 0.16529 0.17383 0.19352 0.19915 Eigenvalues --- 0.20349 0.21785 0.25518 0.28247 0.29413 Eigenvalues --- 0.30635 0.33271 0.33381 0.33758 0.33929 Eigenvalues --- 0.34032 0.34041 0.34116 0.34312 0.34364 Eigenvalues --- 0.34842 0.35138 0.37098 0.37421 0.39386 Eigenvalues --- 0.40247 0.51172 0.52314 0.53248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.52861394D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61898 -0.54156 -0.20336 0.13233 -0.00639 Iteration 1 RMS(Cart)= 0.00241358 RMS(Int)= 0.00000665 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05638 0.00000 -0.00007 0.00001 -0.00005 2.05633 R2 2.06056 0.00001 0.00001 0.00000 0.00001 2.06057 R3 2.05637 -0.00001 -0.00004 -0.00001 -0.00005 2.05632 R4 2.86982 0.00005 0.00006 0.00016 0.00022 2.87004 R5 2.06622 0.00000 0.00004 -0.00004 0.00000 2.06622 R6 2.89967 0.00001 -0.00002 -0.00001 -0.00004 2.89963 R7 2.69332 -0.00009 -0.00021 -0.00018 -0.00039 2.69292 R8 2.07122 0.00001 0.00011 -0.00001 0.00010 2.07132 R9 2.80879 0.00000 0.00008 -0.00005 0.00003 2.80883 R10 2.71051 0.00004 -0.00008 0.00015 0.00007 2.71058 R11 2.04732 0.00000 -0.00007 -0.00002 -0.00009 2.04723 R12 2.79949 0.00001 0.00003 0.00000 0.00003 2.79952 R13 2.07230 0.00000 -0.00004 0.00000 -0.00005 2.07225 R14 2.06322 0.00001 0.00005 0.00005 0.00010 2.06333 R15 2.05928 -0.00001 -0.00009 -0.00004 -0.00013 2.05915 R16 2.70506 0.00011 0.00017 0.00034 0.00051 2.70557 R17 1.81624 0.00000 -0.00003 0.00001 -0.00002 1.81621 R18 2.69030 -0.00013 -0.00057 -0.00010 -0.00066 2.68963 R19 1.83006 0.00000 -0.00005 0.00002 -0.00003 1.83003 A1 1.88864 -0.00001 -0.00009 -0.00004 -0.00013 1.88851 A2 1.90022 0.00000 0.00002 0.00005 0.00007 1.90029 A3 1.92425 0.00001 0.00021 0.00001 0.00022 1.92446 A4 1.89698 0.00000 0.00003 0.00001 0.00004 1.89702 A5 1.92585 0.00000 -0.00007 -0.00004 -0.00011 1.92574 A6 1.92712 0.00000 -0.00009 0.00001 -0.00008 1.92704 A7 1.93763 -0.00001 -0.00009 -0.00004 -0.00013 1.93750 A8 1.94367 0.00002 0.00007 0.00019 0.00026 1.94393 A9 1.81734 0.00001 -0.00011 0.00018 0.00006 1.81740 A10 1.90707 -0.00001 -0.00009 -0.00010 -0.00019 1.90687 A11 1.88592 -0.00001 0.00013 -0.00024 -0.00011 1.88581 A12 1.97048 0.00000 0.00009 0.00002 0.00010 1.97059 A13 1.90174 0.00001 -0.00011 0.00016 0.00005 1.90179 A14 1.94735 0.00001 0.00022 0.00000 0.00022 1.94757 A15 1.97351 0.00000 -0.00001 -0.00002 -0.00004 1.97348 A16 1.93204 -0.00001 -0.00012 -0.00003 -0.00015 1.93189 A17 1.86393 0.00000 -0.00004 -0.00003 -0.00008 1.86385 A18 1.84332 -0.00001 0.00006 -0.00008 -0.00002 1.84330 A19 2.07075 -0.00002 0.00020 -0.00008 0.00012 2.07087 A20 2.10471 0.00002 -0.00014 0.00002 -0.00012 2.10459 A21 2.08149 0.00001 0.00025 0.00013 0.00038 2.08187 A22 1.93624 0.00000 0.00001 -0.00002 -0.00001 1.93623 A23 1.94274 0.00000 -0.00008 -0.00004 -0.00012 1.94262 A24 1.94952 0.00001 0.00010 0.00006 0.00016 1.94968 A25 1.85765 0.00000 -0.00019 -0.00008 -0.00026 1.85739 A26 1.87468 0.00000 0.00020 0.00013 0.00033 1.87501 A27 1.89934 -0.00001 -0.00004 -0.00006 -0.00010 1.89924 A28 1.89464 -0.00003 0.00008 -0.00031 -0.00023 1.89441 A29 1.75373 -0.00006 -0.00007 -0.00058 -0.00065 1.75308 A30 1.91804 0.00005 0.00041 0.00006 0.00047 1.91851 A31 1.76881 0.00003 0.00036 -0.00003 0.00034 1.76915 D1 -1.10842 -0.00001 -0.00032 -0.00068 -0.00100 -1.10942 D2 1.02082 -0.00001 -0.00045 -0.00071 -0.00116 1.01966 D3 -3.13378 0.00000 -0.00038 -0.00047 -0.00085 -3.13463 D4 3.08951 0.00000 -0.00030 -0.00061 -0.00090 3.08861 D5 -1.06443 -0.00001 -0.00042 -0.00064 -0.00106 -1.06549 D6 1.06415 0.00001 -0.00035 -0.00040 -0.00075 1.06340 D7 0.99205 0.00000 -0.00023 -0.00060 -0.00083 0.99122 D8 3.12129 -0.00001 -0.00035 -0.00063 -0.00099 3.12030 D9 -1.03331 0.00001 -0.00028 -0.00040 -0.00068 -1.03399 D10 1.02198 0.00001 0.00004 0.00043 0.00047 1.02245 D11 -1.11656 0.00001 0.00013 0.00035 0.00048 -1.11609 D12 3.09168 0.00001 -0.00009 0.00047 0.00038 3.09206 D13 -3.11438 0.00000 -0.00008 0.00043 0.00035 -3.11403 D14 1.03027 0.00000 0.00001 0.00035 0.00036 1.03063 D15 -1.04467 0.00001 -0.00022 0.00047 0.00026 -1.04442 D16 -1.01528 -0.00001 0.00008 0.00006 0.00014 -1.01513 D17 3.12937 -0.00001 0.00017 -0.00002 0.00015 3.12952 D18 1.05443 -0.00001 -0.00005 0.00011 0.00005 1.05448 D19 2.79800 -0.00001 -0.00073 0.00004 -0.00069 2.79731 D20 0.73674 0.00000 -0.00064 0.00011 -0.00052 0.73622 D21 -1.37443 0.00001 -0.00067 0.00040 -0.00027 -1.37470 D22 -0.43972 -0.00001 0.00264 -0.00100 0.00165 -0.43807 D23 2.94774 -0.00001 0.00118 -0.00134 -0.00016 2.94757 D24 -2.56080 -0.00002 0.00272 -0.00118 0.00154 -2.55926 D25 0.82666 -0.00002 0.00126 -0.00153 -0.00027 0.82639 D26 1.71118 -0.00001 0.00280 -0.00108 0.00172 1.71289 D27 -1.18455 -0.00001 0.00133 -0.00143 -0.00009 -1.18465 D28 -1.51434 0.00000 0.00104 -0.00061 0.00043 -1.51391 D29 0.57719 0.00001 0.00086 -0.00045 0.00041 0.57760 D30 2.63465 -0.00001 0.00073 -0.00054 0.00019 2.63484 D31 1.37639 -0.00002 -0.00344 -0.00335 -0.00679 1.36960 D32 -0.68873 -0.00002 -0.00316 -0.00322 -0.00638 -0.69511 D33 -2.81577 -0.00001 -0.00312 -0.00316 -0.00628 -2.82204 D34 -1.51784 -0.00002 -0.00490 -0.00367 -0.00858 -1.52642 D35 2.70022 -0.00001 -0.00463 -0.00354 -0.00816 2.69206 D36 0.57318 -0.00001 -0.00458 -0.00348 -0.00806 0.56512 D37 -2.38834 0.00000 -0.00036 -0.00343 -0.00379 -2.39213 D38 1.55506 -0.00001 -0.00009 -0.00065 -0.00074 1.55433 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010539 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-5.179823D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.497851 2.751667 -0.000196 2 6 0 -0.433784 2.312734 0.351211 3 1 0 -0.401745 2.272257 1.440395 4 1 0 -1.260344 2.953271 0.050214 5 6 0 -0.607941 0.917909 -0.223914 6 1 0 -0.695210 0.951139 -1.313315 7 6 0 0.562139 0.003491 0.162346 8 1 0 0.627611 -0.048817 1.255235 9 6 0 1.844303 0.481218 -0.418272 10 1 0 1.814344 1.086046 -1.316562 11 6 0 3.133808 -0.101491 0.020241 12 1 0 3.306905 -1.073626 -0.456723 13 1 0 3.142487 -0.280240 1.097341 14 1 0 3.974859 0.542178 -0.236023 15 8 0 -1.855104 0.476485 0.305664 16 8 0 -2.339805 -0.598297 -0.506588 17 1 0 -3.267747 -0.358289 -0.577532 18 8 0 0.402952 -1.342159 -0.308097 19 8 0 -0.344274 -2.100870 0.636241 20 1 0 -1.250620 -1.941799 0.334490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088161 0.000000 3 H 1.764769 1.090407 0.000000 4 H 1.770434 1.088158 1.770191 0.000000 5 C 2.153020 1.518761 2.155620 2.154872 0.000000 6 H 2.527761 2.166317 3.068288 2.487393 1.093396 7 C 2.753729 2.521931 2.776649 3.469182 1.534420 8 H 3.071752 2.742397 2.545828 3.745529 2.156161 9 C 2.672576 3.022621 3.421578 3.996168 2.498394 10 H 2.498053 3.056192 3.730812 3.848157 2.662633 11 C 3.884481 4.320386 4.489058 5.351732 3.885804 12 H 4.767816 5.110083 5.343039 6.110045 4.398458 13 H 4.170269 4.479948 4.381153 5.562103 4.152949 14 H 4.126384 4.787050 4.995819 5.770845 4.598193 15 O 3.287308 2.322505 2.573842 2.559972 1.425034 16 O 4.419387 3.583690 3.973273 3.753518 2.319081 17 H 4.917812 4.003532 4.382439 3.923030 2.971245 18 O 4.106485 3.806975 4.094968 4.620137 2.477277 19 O 4.966018 4.423703 4.446819 5.169811 3.149986 20 H 5.019740 4.332268 4.438680 4.903327 2.983753 6 7 8 9 10 6 H 0.000000 7 C 2.157901 0.000000 8 H 3.057322 1.096097 0.000000 9 C 2.733322 1.486366 2.135861 0.000000 10 H 2.513179 2.219710 3.051293 1.083346 0.000000 11 C 4.189006 2.577731 2.794460 1.481440 2.222222 12 H 4.566217 3.012834 3.340606 2.134999 2.762471 13 H 4.696325 2.759151 2.530432 2.135927 3.075326 14 H 4.810130 3.477864 3.711764 2.139206 2.476123 15 O 2.047374 2.467250 2.709520 3.769577 4.058081 16 O 2.399219 3.038240 3.494497 4.322027 4.555219 17 H 2.978914 3.917439 4.316089 5.182971 5.334783 18 O 2.734162 1.434375 2.041375 2.326872 2.984160 19 O 3.638500 2.339764 2.353430 3.545285 4.316191 20 H 3.375327 2.664560 2.821153 4.002025 4.613872 11 12 13 14 15 11 C 0.000000 12 H 1.096588 0.000000 13 H 1.091865 1.752601 0.000000 14 H 1.089655 1.762298 1.773999 0.000000 15 O 5.030383 5.443382 5.116180 5.855442 0.000000 16 O 5.521305 5.666901 5.720951 6.422529 1.431728 17 H 6.434530 6.614556 6.625888 7.306354 1.863450 18 O 3.017389 2.920127 3.256989 4.039114 2.963610 19 O 4.058821 3.947266 3.960405 5.138235 3.005769 20 H 4.765364 4.706461 4.758372 5.813885 2.492856 16 17 18 19 20 16 O 0.000000 17 H 0.961099 0.000000 18 O 2.848763 3.809807 0.000000 19 O 2.746986 3.613381 1.423293 0.000000 20 H 1.923210 2.721781 1.872641 0.968411 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.461962 2.756648 0.020798 2 6 0 -0.465551 2.303781 0.365362 3 1 0 -0.435574 2.252300 1.454140 4 1 0 -1.298474 2.938230 0.069049 5 6 0 -0.622889 0.913189 -0.224667 6 1 0 -0.708011 0.956815 -1.313871 7 6 0 0.556375 0.007806 0.154886 8 1 0 0.619906 -0.055174 1.247326 9 6 0 1.834492 0.505735 -0.417625 10 1 0 1.799891 1.119534 -1.309642 11 6 0 3.129371 -0.067199 0.017919 12 1 0 3.314347 -1.032329 -0.468716 13 1 0 3.137552 -0.257070 1.093118 14 1 0 3.963815 0.588383 -0.229597 15 8 0 -1.866292 0.452479 0.297269 16 8 0 -2.337162 -0.619072 -0.527294 17 1 0 -3.267544 -0.388630 -0.597982 18 8 0 0.413219 -1.334543 -0.329919 19 8 0 -0.327714 -2.111294 0.604661 20 1 0 -1.235071 -1.959131 0.302389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0885585 1.2677567 0.8619287 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2675668990 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2563699151 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000075 -0.000012 -0.000011 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835417503 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000010545 -0.000003822 -0.000009378 2 6 -0.000002395 -0.000010209 0.000008326 3 1 -0.000003871 0.000001107 0.000006149 4 1 -0.000007392 0.000003096 -0.000000922 5 6 -0.000002343 0.000018070 -0.000008260 6 1 0.000001463 0.000003896 -0.000009765 7 6 0.000006406 0.000001723 0.000044658 8 1 0.000006297 -0.000016598 -0.000006508 9 6 -0.000004264 -0.000000534 0.000029881 10 1 -0.000007125 -0.000006450 -0.000018481 11 6 -0.000002375 0.000028924 -0.000001242 12 1 -0.000009089 -0.000018133 0.000006501 13 1 0.000008669 0.000012298 0.000017421 14 1 0.000002616 -0.000003610 -0.000007453 15 8 0.000012025 0.000002231 0.000006143 16 8 -0.000000413 -0.000001768 -0.000002465 17 1 -0.000020868 -0.000006579 -0.000010330 18 8 0.000012099 0.000000779 -0.000085173 19 8 0.000010932 -0.000014369 0.000052761 20 1 -0.000010917 0.000009949 -0.000011864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085173 RMS 0.000017474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060945 RMS 0.000013055 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 DE= -7.21D-07 DEPred=-5.18D-07 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.92D-02 DXMaxT set to 2.14D-01 ITU= 0 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00084 0.00301 0.00366 0.00457 0.00491 Eigenvalues --- 0.00970 0.01364 0.02393 0.03930 0.04468 Eigenvalues --- 0.05022 0.05448 0.05634 0.05677 0.06094 Eigenvalues --- 0.07127 0.07283 0.07836 0.08889 0.15478 Eigenvalues --- 0.15972 0.15973 0.16001 0.16012 0.16056 Eigenvalues --- 0.16138 0.16834 0.17422 0.19463 0.19980 Eigenvalues --- 0.20472 0.21720 0.25378 0.28575 0.30142 Eigenvalues --- 0.31729 0.33279 0.33450 0.33763 0.33909 Eigenvalues --- 0.34035 0.34086 0.34126 0.34319 0.34499 Eigenvalues --- 0.34854 0.35906 0.37390 0.39200 0.39953 Eigenvalues --- 0.42342 0.51302 0.52947 0.53637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.63168208D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71194 -0.56874 -0.25723 0.12587 -0.01184 Iteration 1 RMS(Cart)= 0.00363617 RMS(Int)= 0.00001436 Iteration 2 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05633 0.00001 -0.00004 0.00001 -0.00003 2.05630 R2 2.06057 0.00001 0.00001 0.00001 0.00003 2.06060 R3 2.05632 0.00001 -0.00003 0.00000 -0.00003 2.05629 R4 2.87004 -0.00001 0.00014 0.00000 0.00014 2.87018 R5 2.06622 0.00001 0.00001 0.00003 0.00004 2.06626 R6 2.89963 0.00002 -0.00007 0.00006 -0.00001 2.89963 R7 2.69292 0.00001 -0.00031 -0.00001 -0.00032 2.69260 R8 2.07132 -0.00001 0.00004 -0.00001 0.00003 2.07135 R9 2.80883 -0.00002 0.00003 -0.00002 0.00001 2.80884 R10 2.71058 0.00002 0.00011 0.00004 0.00015 2.71072 R11 2.04723 0.00001 -0.00005 0.00001 -0.00004 2.04719 R12 2.79952 0.00000 0.00001 0.00001 0.00002 2.79953 R13 2.07225 0.00001 -0.00002 0.00002 0.00000 2.07225 R14 2.06333 0.00001 0.00005 0.00007 0.00013 2.06345 R15 2.05915 0.00000 -0.00007 -0.00004 -0.00012 2.05903 R16 2.70557 0.00002 0.00040 0.00018 0.00059 2.70616 R17 1.81621 0.00002 -0.00001 0.00002 0.00001 1.81623 R18 2.68963 0.00003 -0.00051 0.00004 -0.00047 2.68917 R19 1.83003 0.00002 -0.00001 0.00003 0.00001 1.83005 A1 1.88851 0.00001 -0.00009 0.00002 -0.00007 1.88843 A2 1.90029 0.00001 0.00009 0.00001 0.00010 1.90039 A3 1.92446 -0.00002 0.00010 -0.00005 0.00004 1.92451 A4 1.89702 0.00000 0.00004 0.00000 0.00004 1.89707 A5 1.92574 0.00000 -0.00007 0.00002 -0.00005 1.92569 A6 1.92704 0.00000 -0.00007 0.00001 -0.00006 1.92698 A7 1.93750 0.00000 -0.00013 -0.00001 -0.00014 1.93736 A8 1.94393 -0.00002 0.00017 -0.00006 0.00011 1.94404 A9 1.81740 0.00000 0.00001 -0.00006 -0.00005 1.81735 A10 1.90687 0.00001 -0.00016 0.00007 -0.00009 1.90678 A11 1.88581 0.00000 0.00001 -0.00001 0.00001 1.88582 A12 1.97059 0.00001 0.00009 0.00007 0.00016 1.97075 A13 1.90179 0.00001 0.00007 0.00006 0.00013 1.90191 A14 1.94757 -0.00002 0.00015 0.00002 0.00018 1.94775 A15 1.97348 0.00001 -0.00009 -0.00009 -0.00019 1.97329 A16 1.93189 0.00001 -0.00006 0.00004 -0.00002 1.93188 A17 1.86385 0.00000 -0.00008 0.00002 -0.00006 1.86379 A18 1.84330 0.00000 -0.00001 -0.00005 -0.00006 1.84324 A19 2.07087 -0.00002 -0.00004 -0.00009 -0.00013 2.07074 A20 2.10459 0.00001 0.00001 -0.00007 -0.00006 2.10453 A21 2.08187 0.00001 0.00020 0.00009 0.00029 2.08216 A22 1.93623 -0.00001 -0.00002 -0.00005 -0.00007 1.93615 A23 1.94262 0.00000 -0.00006 -0.00001 -0.00007 1.94255 A24 1.94968 0.00000 0.00010 0.00007 0.00017 1.94985 A25 1.85739 0.00000 -0.00011 -0.00010 -0.00022 1.85717 A26 1.87501 0.00000 0.00016 0.00014 0.00031 1.87531 A27 1.89924 0.00000 -0.00008 -0.00005 -0.00013 1.89911 A28 1.89441 0.00002 -0.00022 0.00006 -0.00015 1.89425 A29 1.75308 0.00002 -0.00055 0.00006 -0.00050 1.75259 A30 1.91851 -0.00006 0.00039 -0.00020 0.00019 1.91870 A31 1.76915 -0.00002 0.00026 -0.00015 0.00011 1.76926 D1 -1.10942 0.00000 -0.00069 -0.00011 -0.00079 -1.11022 D2 1.01966 0.00000 -0.00086 -0.00007 -0.00093 1.01873 D3 -3.13463 0.00000 -0.00065 -0.00006 -0.00071 -3.13534 D4 3.08861 0.00000 -0.00059 -0.00011 -0.00070 3.08791 D5 -1.06549 0.00000 -0.00077 -0.00007 -0.00084 -1.06633 D6 1.06340 0.00000 -0.00055 -0.00006 -0.00062 1.06279 D7 0.99122 0.00000 -0.00056 -0.00012 -0.00068 0.99054 D8 3.12030 0.00000 -0.00073 -0.00009 -0.00082 3.11948 D9 -1.03399 0.00000 -0.00052 -0.00008 -0.00060 -1.03459 D10 1.02245 0.00000 0.00027 0.00001 0.00028 1.02272 D11 -1.11609 0.00000 0.00020 -0.00011 0.00009 -1.11600 D12 3.09206 0.00001 0.00016 0.00001 0.00017 3.09223 D13 -3.11403 -0.00001 0.00011 0.00000 0.00011 -3.11391 D14 1.03063 -0.00001 0.00004 -0.00011 -0.00007 1.03055 D15 -1.04442 0.00000 0.00000 0.00001 0.00001 -1.04441 D16 -1.01513 0.00000 0.00008 0.00008 0.00016 -1.01497 D17 3.12952 0.00000 0.00001 -0.00003 -0.00002 3.12950 D18 1.05448 0.00001 -0.00003 0.00009 0.00006 1.05454 D19 2.79731 0.00000 -0.00072 -0.00029 -0.00101 2.79630 D20 0.73622 0.00000 -0.00059 -0.00025 -0.00084 0.73538 D21 -1.37470 -0.00002 -0.00046 -0.00037 -0.00082 -1.37552 D22 -0.43807 -0.00002 -0.00076 -0.00150 -0.00226 -0.44033 D23 2.94757 -0.00001 -0.00158 -0.00118 -0.00277 2.94480 D24 -2.55926 -0.00002 -0.00091 -0.00162 -0.00253 -2.56179 D25 0.82639 -0.00002 -0.00174 -0.00130 -0.00304 0.82335 D26 1.71289 -0.00002 -0.00078 -0.00164 -0.00242 1.71047 D27 -1.18465 -0.00002 -0.00161 -0.00132 -0.00293 -1.18758 D28 -1.51391 -0.00002 0.00050 0.00003 0.00053 -1.51338 D29 0.57760 -0.00001 0.00048 0.00006 0.00054 0.57813 D30 2.63484 0.00000 0.00037 0.00009 0.00046 2.63531 D31 1.36960 -0.00002 -0.00386 -0.00434 -0.00820 1.36140 D32 -0.69511 -0.00002 -0.00367 -0.00416 -0.00783 -0.70294 D33 -2.82204 -0.00002 -0.00360 -0.00414 -0.00774 -2.82979 D34 -1.52642 -0.00001 -0.00466 -0.00399 -0.00865 -1.53507 D35 2.69206 -0.00001 -0.00447 -0.00382 -0.00829 2.68377 D36 0.56512 -0.00001 -0.00440 -0.00380 -0.00820 0.55693 D37 -2.39213 0.00000 -0.00372 -0.00021 -0.00392 -2.39605 D38 1.55433 0.00000 -0.00064 0.00024 -0.00040 1.55393 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.019811 0.001800 NO RMS Displacement 0.003636 0.001200 NO Predicted change in Energy=-4.349191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.498516 2.751056 0.001440 2 6 0 -0.433422 2.312275 0.352184 3 1 0 -0.401803 2.271195 1.441372 4 1 0 -1.259676 2.953180 0.051184 5 6 0 -0.607857 0.917728 -0.223721 6 1 0 -0.695409 0.951740 -1.313096 7 6 0 0.562277 0.002924 0.161445 8 1 0 0.628147 -0.050407 1.254277 9 6 0 1.844400 0.480739 -0.419205 10 1 0 1.814318 1.084393 -1.318256 11 6 0 3.134089 -0.100197 0.021148 12 1 0 3.304310 -1.076789 -0.447679 13 1 0 3.145045 -0.269756 1.099779 14 1 0 3.975553 0.539855 -0.242453 15 8 0 -1.854822 0.476261 0.305826 16 8 0 -2.340452 -0.597320 -0.508007 17 1 0 -3.268982 -0.358392 -0.574872 18 8 0 0.402590 -1.342355 -0.310125 19 8 0 -0.344915 -2.101609 0.633183 20 1 0 -1.251223 -1.941714 0.331730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088145 0.000000 3 H 1.764722 1.090421 0.000000 4 H 1.770471 1.088143 1.770218 0.000000 5 C 2.153102 1.518833 2.155659 2.154879 0.000000 6 H 2.528043 2.166298 3.068266 2.487050 1.093416 7 C 2.753524 2.522083 2.777178 3.469249 1.534417 8 H 3.071579 2.742803 2.546691 3.746044 2.156263 9 C 2.672581 3.022920 3.422413 3.996189 2.498548 10 H 2.500139 3.057842 3.732993 3.849308 2.663215 11 C 3.882818 4.319345 4.488103 5.350625 3.885652 12 H 4.767240 5.108442 5.339736 6.108968 4.396966 13 H 4.163624 4.475624 4.376443 5.557737 4.152836 14 H 4.127793 4.788959 4.999405 5.772173 4.598998 15 O 3.287179 2.322386 2.573425 2.560111 1.424863 16 O 4.419378 3.583635 3.973263 3.753242 2.319068 17 H 4.918825 4.004034 4.381858 3.923743 2.972099 18 O 4.106372 3.807084 4.095428 4.620097 2.477185 19 O 4.965766 4.423706 4.447227 5.169759 3.149575 20 H 5.019239 4.331932 4.438628 4.902934 2.983095 6 7 8 9 10 6 H 0.000000 7 C 2.157846 0.000000 8 H 3.057369 1.096114 0.000000 9 C 2.733407 1.486372 2.135867 0.000000 10 H 2.513236 2.219616 3.051672 1.083327 0.000000 11 C 4.189490 2.577698 2.793355 1.481449 2.222398 12 H 4.567453 3.009245 3.333461 2.134956 2.765626 13 H 4.697138 2.761433 2.531157 2.135938 3.074321 14 H 4.809762 3.478775 3.713992 2.139286 2.474835 15 O 2.047248 2.467238 2.709627 3.769607 4.058332 16 O 2.398733 3.038799 3.495331 4.322394 4.554863 17 H 2.980720 3.918068 4.316046 5.184115 5.336120 18 O 2.733939 1.434453 2.041411 2.326883 2.983021 19 O 3.637827 2.339785 2.353729 3.545298 4.315207 20 H 3.374382 2.664469 2.821377 4.001882 4.612734 11 12 13 14 15 11 C 0.000000 12 H 1.096588 0.000000 13 H 1.091932 1.752511 0.000000 14 H 1.089594 1.762447 1.773923 0.000000 15 O 5.030167 5.440255 5.117184 5.856443 0.000000 16 O 5.522475 5.665410 5.725640 6.423052 1.432039 17 H 6.435931 6.613655 6.629634 7.307573 1.863362 18 O 3.018904 2.917092 3.264867 4.038980 2.963557 19 O 4.060012 3.941492 3.969032 5.139116 3.005395 20 H 4.766403 4.701963 4.765764 5.814383 2.492309 16 17 18 19 20 16 O 0.000000 17 H 0.961106 0.000000 18 O 2.849301 3.810343 0.000000 19 O 2.747248 3.612253 1.423046 0.000000 20 H 1.923271 2.720328 1.872513 0.968419 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.464108 2.755848 0.020429 2 6 0 -0.463878 2.303926 0.364911 3 1 0 -0.434144 2.252813 1.453727 4 1 0 -1.296227 2.938903 0.068171 5 6 0 -0.622313 0.913161 -0.224602 6 1 0 -0.707902 0.956617 -1.313797 7 6 0 0.556617 0.007145 0.154465 8 1 0 0.620721 -0.055890 1.246885 9 6 0 1.834843 0.503986 -0.418760 10 1 0 1.800286 1.115822 -1.312102 11 6 0 3.129669 -0.067458 0.018928 12 1 0 3.311216 -1.037688 -0.458774 13 1 0 3.140123 -0.247155 1.095922 14 1 0 3.964869 0.583929 -0.236705 15 8 0 -1.865660 0.453522 0.297946 16 8 0 -2.338164 -0.617333 -0.527128 17 1 0 -3.269026 -0.387602 -0.593790 18 8 0 0.412184 -1.335195 -0.330217 19 8 0 -0.329247 -2.111253 0.604167 20 1 0 -1.236554 -1.958078 0.302227 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0886990 1.2675357 0.8618566 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2566500748 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2454535468 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000145 -0.000045 0.000282 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835418156 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000020010 -0.000001223 -0.000023989 2 6 0.000005557 -0.000050627 0.000025063 3 1 -0.000007813 0.000002230 -0.000000132 4 1 -0.000009780 0.000010922 0.000000655 5 6 0.000070244 0.000100885 -0.000059015 6 1 0.000003624 0.000002938 0.000001126 7 6 -0.000001315 -0.000057857 0.000089924 8 1 -0.000001379 -0.000006057 -0.000019427 9 6 -0.000016980 0.000022126 0.000033996 10 1 -0.000004932 -0.000006259 -0.000026490 11 6 -0.000012124 0.000021868 0.000003700 12 1 -0.000011053 -0.000017293 0.000001997 13 1 0.000006983 0.000011147 0.000016130 14 1 0.000001496 0.000001885 -0.000008542 15 8 -0.000075183 -0.000128045 -0.000046027 16 8 0.000035064 0.000101410 0.000090543 17 1 -0.000022711 -0.000022105 -0.000024596 18 8 0.000085439 0.000081274 -0.000196553 19 8 -0.000058375 -0.000075568 0.000154810 20 1 -0.000006775 0.000008350 -0.000013175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196553 RMS 0.000053327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165141 RMS 0.000029544 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 15 DE= -6.53D-07 DEPred=-4.35D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 2.16D-02 DXMaxT set to 2.14D-01 ITU= 0 0 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00057 0.00184 0.00367 0.00428 0.00467 Eigenvalues --- 0.00967 0.01407 0.02378 0.03928 0.04493 Eigenvalues --- 0.05009 0.05486 0.05637 0.05678 0.06122 Eigenvalues --- 0.07127 0.07283 0.07846 0.08944 0.15479 Eigenvalues --- 0.15968 0.15979 0.16002 0.16012 0.16095 Eigenvalues --- 0.16136 0.16936 0.17479 0.19520 0.20029 Eigenvalues --- 0.20773 0.21731 0.25301 0.28517 0.30077 Eigenvalues --- 0.31664 0.33287 0.33434 0.33793 0.33912 Eigenvalues --- 0.34038 0.34089 0.34140 0.34327 0.34484 Eigenvalues --- 0.34866 0.35781 0.37443 0.39083 0.40402 Eigenvalues --- 0.50772 0.51940 0.53243 0.66415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.35074096D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28164 -1.16256 -0.44289 0.32747 -0.00366 Iteration 1 RMS(Cart)= 0.00684442 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00005162 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05630 0.00003 -0.00001 0.00002 0.00000 2.05630 R2 2.06060 0.00000 0.00003 0.00000 0.00003 2.06063 R3 2.05629 0.00001 -0.00003 0.00001 -0.00002 2.05628 R4 2.87018 -0.00003 0.00019 -0.00006 0.00013 2.87031 R5 2.06626 0.00000 0.00004 0.00001 0.00005 2.06631 R6 2.89963 0.00000 0.00001 -0.00003 -0.00001 2.89961 R7 2.69260 0.00008 -0.00038 0.00004 -0.00034 2.69226 R8 2.07135 -0.00002 0.00001 -0.00003 -0.00002 2.07133 R9 2.80884 -0.00003 -0.00003 0.00005 0.00002 2.80886 R10 2.71072 0.00000 0.00023 0.00003 0.00026 2.71098 R11 2.04719 0.00002 -0.00002 0.00001 -0.00001 2.04718 R12 2.79953 -0.00002 0.00002 -0.00001 0.00001 2.79954 R13 2.07225 0.00001 0.00002 0.00001 0.00003 2.07228 R14 2.06345 0.00001 0.00015 0.00008 0.00023 2.06368 R15 2.05903 0.00000 -0.00012 -0.00007 -0.00019 2.05884 R16 2.70616 -0.00010 0.00075 -0.00021 0.00054 2.70670 R17 1.81623 0.00002 0.00003 0.00000 0.00003 1.81626 R18 2.68917 0.00017 -0.00047 0.00015 -0.00032 2.68885 R19 1.83005 0.00001 0.00003 -0.00001 0.00003 1.83007 A1 1.88843 0.00001 -0.00007 0.00003 -0.00004 1.88839 A2 1.90039 0.00000 0.00012 0.00001 0.00013 1.90052 A3 1.92451 -0.00003 0.00001 -0.00009 -0.00008 1.92443 A4 1.89707 -0.00001 0.00005 0.00000 0.00005 1.89711 A5 1.92569 0.00001 -0.00005 0.00002 -0.00003 1.92566 A6 1.92698 0.00001 -0.00005 0.00003 -0.00002 1.92696 A7 1.93736 0.00001 -0.00016 -0.00001 -0.00017 1.93719 A8 1.94404 -0.00004 0.00014 -0.00009 0.00005 1.94410 A9 1.81735 0.00003 0.00004 0.00000 0.00004 1.81739 A10 1.90678 0.00001 -0.00012 -0.00006 -0.00018 1.90660 A11 1.88582 0.00000 -0.00008 0.00017 0.00009 1.88591 A12 1.97075 -0.00001 0.00018 -0.00001 0.00018 1.97092 A13 1.90191 0.00001 0.00023 -0.00001 0.00022 1.90213 A14 1.94775 -0.00005 0.00014 -0.00015 -0.00001 1.94774 A15 1.97329 0.00002 -0.00022 -0.00002 -0.00024 1.97305 A16 1.93188 0.00002 -0.00001 0.00003 0.00003 1.93190 A17 1.86379 0.00000 -0.00003 0.00007 0.00004 1.86384 A18 1.84324 0.00001 -0.00014 0.00010 -0.00004 1.84319 A19 2.07074 -0.00001 -0.00026 -0.00006 -0.00032 2.07041 A20 2.10453 0.00000 -0.00002 -0.00012 -0.00014 2.10439 A21 2.08216 0.00001 0.00031 0.00014 0.00045 2.08261 A22 1.93615 -0.00001 -0.00010 -0.00010 -0.00020 1.93595 A23 1.94255 0.00001 -0.00006 -0.00002 -0.00008 1.94248 A24 1.94985 0.00000 0.00020 0.00009 0.00029 1.95014 A25 1.85717 0.00000 -0.00022 -0.00011 -0.00034 1.85683 A26 1.87531 0.00001 0.00033 0.00021 0.00054 1.87586 A27 1.89911 0.00000 -0.00016 -0.00006 -0.00022 1.89889 A28 1.89425 0.00002 -0.00021 -0.00007 -0.00028 1.89397 A29 1.75259 0.00006 -0.00061 -0.00001 -0.00062 1.75197 A30 1.91870 -0.00010 0.00012 0.00012 0.00024 1.91895 A31 1.76926 -0.00002 0.00007 0.00016 0.00022 1.76948 D1 -1.11022 0.00001 -0.00100 0.00022 -0.00078 -1.11099 D2 1.01873 0.00001 -0.00117 0.00008 -0.00109 1.01764 D3 -3.13534 0.00000 -0.00085 0.00003 -0.00082 -3.13616 D4 3.08791 0.00001 -0.00088 0.00022 -0.00066 3.08725 D5 -1.06633 0.00000 -0.00105 0.00009 -0.00096 -1.06729 D6 1.06279 -0.00001 -0.00073 0.00003 -0.00070 1.06209 D7 0.99054 0.00000 -0.00087 0.00019 -0.00068 0.98985 D8 3.11948 0.00000 -0.00104 0.00005 -0.00099 3.11849 D9 -1.03459 -0.00001 -0.00073 0.00000 -0.00073 -1.03531 D10 1.02272 0.00000 0.00058 0.00025 0.00083 1.02356 D11 -1.11600 0.00000 0.00034 0.00032 0.00066 -1.11534 D12 3.09223 0.00001 0.00056 0.00032 0.00089 3.09312 D13 -3.11391 -0.00001 0.00039 0.00015 0.00053 -3.11338 D14 1.03055 0.00000 0.00014 0.00021 0.00035 1.03091 D15 -1.04441 0.00001 0.00037 0.00021 0.00058 -1.04382 D16 -1.01497 -0.00001 0.00032 0.00031 0.00064 -1.01433 D17 3.12950 0.00000 0.00008 0.00038 0.00046 3.12996 D18 1.05454 0.00001 0.00031 0.00038 0.00069 1.05523 D19 2.79630 0.00002 -0.00101 0.00034 -0.00067 2.79563 D20 0.73538 0.00000 -0.00081 0.00027 -0.00053 0.73485 D21 -1.37552 -0.00001 -0.00072 0.00023 -0.00048 -1.37601 D22 -0.44033 -0.00002 -0.00405 -0.00200 -0.00605 -0.44638 D23 2.94480 -0.00002 -0.00421 -0.00181 -0.00602 2.93878 D24 -2.56179 -0.00001 -0.00443 -0.00191 -0.00634 -2.56813 D25 0.82335 -0.00001 -0.00460 -0.00172 -0.00632 0.81703 D26 1.71047 -0.00002 -0.00432 -0.00206 -0.00638 1.70409 D27 -1.18758 -0.00001 -0.00449 -0.00187 -0.00636 -1.19394 D28 -1.51338 -0.00004 0.00018 -0.00023 -0.00005 -1.51343 D29 0.57813 -0.00001 0.00032 -0.00021 0.00010 0.57824 D30 2.63531 0.00001 0.00023 -0.00009 0.00013 2.63544 D31 1.36140 -0.00002 -0.00960 -0.00532 -0.01491 1.34649 D32 -0.70294 -0.00002 -0.00922 -0.00509 -0.01431 -0.71725 D33 -2.82979 -0.00002 -0.00911 -0.00506 -0.01417 -2.84396 D34 -1.53507 -0.00001 -0.00969 -0.00509 -0.01478 -1.54985 D35 2.68377 -0.00001 -0.00931 -0.00487 -0.01418 2.66959 D36 0.55693 -0.00001 -0.00920 -0.00484 -0.01404 0.54289 D37 -2.39605 0.00001 -0.00495 0.00149 -0.00346 -2.39951 D38 1.55393 0.00000 -0.00060 -0.00030 -0.00090 1.55303 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.038329 0.001800 NO RMS Displacement 0.006845 0.001200 NO Predicted change in Energy=-6.050303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.500234 2.749485 0.003728 2 6 0 -0.432133 2.311271 0.354048 3 1 0 -0.400446 2.268976 1.443205 4 1 0 -1.257844 2.953204 0.053778 5 6 0 -0.607855 0.917426 -0.223343 6 1 0 -0.696134 0.952914 -1.312639 7 6 0 0.562150 0.001519 0.159560 8 1 0 0.628736 -0.053983 1.252230 9 6 0 1.844110 0.479835 -0.421068 10 1 0 1.813686 1.080236 -1.322277 11 6 0 3.134254 -0.097140 0.023157 12 1 0 3.299719 -1.081767 -0.430347 13 1 0 3.149246 -0.249473 1.104430 14 1 0 3.976229 0.536378 -0.253843 15 8 0 -1.854534 0.476124 0.306533 16 8 0 -2.341583 -0.595818 -0.509112 17 1 0 -3.270557 -0.357416 -0.571815 18 8 0 0.401474 -1.342864 -0.314640 19 8 0 -0.345767 -2.103794 0.627268 20 1 0 -1.252300 -1.942307 0.327299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088147 0.000000 3 H 1.764712 1.090439 0.000000 4 H 1.770550 1.088135 1.770256 0.000000 5 C 2.153105 1.518902 2.155711 2.154918 0.000000 6 H 2.528198 2.166258 3.068245 2.486720 1.093443 7 C 2.753076 2.522178 2.777714 3.469296 1.534410 8 H 3.071595 2.743465 2.547906 3.746818 2.156411 9 C 2.671659 3.022622 3.422655 3.995642 2.498543 10 H 2.503964 3.060917 3.736760 3.851732 2.664212 11 C 3.878364 4.316138 4.484322 5.347529 3.885034 12 H 4.764874 5.104381 5.331876 6.106288 4.394173 13 H 4.150007 4.466180 4.365509 5.548284 4.152162 14 H 4.128768 4.790974 5.003714 5.773318 4.599995 15 O 3.287064 2.322337 2.573075 2.560439 1.424684 16 O 4.419274 3.583603 3.973236 3.753251 2.318919 17 H 4.919648 4.004468 4.381299 3.924612 2.972648 18 O 4.105901 3.807197 4.096154 4.620094 2.477093 19 O 4.965766 4.424355 4.448580 5.170494 3.149604 20 H 5.018863 4.332011 4.439123 4.903150 2.982716 6 7 8 9 10 6 H 0.000000 7 C 2.157730 0.000000 8 H 3.057396 1.096103 0.000000 9 C 2.733413 1.486383 2.135888 0.000000 10 H 2.513066 2.219417 3.052645 1.083321 0.000000 11 C 4.190327 2.577607 2.791075 1.481454 2.222680 12 H 4.570034 3.002629 3.319872 2.134827 2.770936 13 H 4.698394 2.765654 2.532396 2.135981 3.072581 14 H 4.808901 3.480360 3.717860 2.139414 2.472635 15 O 2.047177 2.467228 2.709610 3.769534 4.058794 16 O 2.398276 3.039014 3.495527 4.322593 4.553752 17 H 2.982186 3.918340 4.315518 5.184933 5.336624 18 O 2.733375 1.434590 2.041554 2.326963 2.980115 19 O 3.637233 2.339960 2.354137 3.545379 4.313005 20 H 3.373577 2.664363 2.821270 4.001823 4.610546 11 12 13 14 15 11 C 0.000000 12 H 1.096602 0.000000 13 H 1.092054 1.752398 0.000000 14 H 1.089493 1.762729 1.773801 0.000000 15 O 5.029606 5.434735 5.118686 5.857939 0.000000 16 O 5.524200 5.662742 5.733470 6.423533 1.432324 17 H 6.437650 6.611597 6.635911 7.308616 1.863170 18 O 3.022254 2.912281 3.280170 4.039074 2.963806 19 O 4.062285 3.930987 3.985136 5.140673 3.005866 20 H 4.768543 4.694191 4.779459 5.815421 2.492374 16 17 18 19 20 16 O 0.000000 17 H 0.961123 0.000000 18 O 2.849607 3.810650 0.000000 19 O 2.747478 3.611375 1.422876 0.000000 20 H 1.923319 2.719126 1.872535 0.968432 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.469460 2.753887 0.018877 2 6 0 -0.459439 2.304277 0.363929 3 1 0 -0.429434 2.253781 1.452785 4 1 0 -1.290537 2.940804 0.067033 5 6 0 -0.621032 0.913402 -0.224643 6 1 0 -0.707562 0.956564 -1.313801 7 6 0 0.556746 0.005486 0.153432 8 1 0 0.621765 -0.057918 1.245766 9 6 0 1.835287 0.500254 -0.420916 10 1 0 1.800973 1.107359 -1.317482 11 6 0 3.129915 -0.068113 0.021356 12 1 0 3.305434 -1.047585 -0.439473 13 1 0 3.144268 -0.228733 1.101437 14 1 0 3.966461 0.575372 -0.249037 15 8 0 -1.864542 0.456370 0.299313 16 8 0 -2.340001 -0.613670 -0.525615 17 1 0 -3.271039 -0.383460 -0.588298 18 8 0 0.409540 -1.336596 -0.331537 19 8 0 -0.332355 -2.111789 0.602938 20 1 0 -1.239783 -1.956428 0.302442 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0885636 1.2674030 0.8617466 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2382554247 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2270588159 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000255 -0.000102 0.000655 Ang= 0.08 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) = -497.835419012 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000017268 0.000002942 -0.000032906 2 6 0.000013093 -0.000087257 0.000040240 3 1 -0.000010280 0.000004320 -0.000008672 4 1 -0.000009937 0.000016029 0.000003646 5 6 0.000154890 0.000185930 -0.000094262 6 1 -0.000002472 0.000000653 0.000014755 7 6 -0.000012029 -0.000119543 0.000126152 8 1 -0.000011194 0.000003236 -0.000032447 9 6 -0.000020989 0.000030410 0.000027993 10 1 -0.000001416 -0.000008177 -0.000024492 11 6 -0.000016614 0.000006556 0.000006126 12 1 -0.000012058 -0.000009525 -0.000000904 13 1 0.000004052 0.000011292 0.000010280 14 1 -0.000000687 0.000006394 -0.000007135 15 8 -0.000135371 -0.000254553 -0.000108523 16 8 0.000021793 0.000212840 0.000188313 17 1 -0.000018554 -0.000058649 -0.000048713 18 8 0.000134385 0.000150942 -0.000273716 19 8 -0.000103469 -0.000107970 0.000244838 20 1 0.000009589 0.000014128 -0.000030572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273716 RMS 0.000090914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242583 RMS 0.000048666 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 15 16 DE= -8.56D-07 DEPred=-6.05D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 3.88D-02 DXMaxT set to 2.14D-01 ITU= 0 0 0 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00039 0.00147 0.00367 0.00419 0.00466 Eigenvalues --- 0.00965 0.01385 0.02367 0.03931 0.04545 Eigenvalues --- 0.05007 0.05493 0.05642 0.05680 0.06063 Eigenvalues --- 0.07124 0.07285 0.07844 0.08965 0.15486 Eigenvalues --- 0.15967 0.15981 0.16003 0.16011 0.16109 Eigenvalues --- 0.16142 0.17214 0.17617 0.19549 0.20024 Eigenvalues --- 0.20730 0.21754 0.25355 0.28467 0.30133 Eigenvalues --- 0.31929 0.33298 0.33429 0.33811 0.33912 Eigenvalues --- 0.34043 0.34084 0.34142 0.34336 0.34438 Eigenvalues --- 0.34867 0.35699 0.37437 0.39088 0.40563 Eigenvalues --- 0.50631 0.52104 0.53142 0.78547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.69723559D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.41678 -1.50893 -0.74084 0.83438 -0.00139 Iteration 1 RMS(Cart)= 0.00973189 RMS(Int)= 0.00009766 Iteration 2 RMS(Cart)= 0.00010374 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05630 0.00003 0.00005 -0.00001 0.00004 2.05634 R2 2.06063 -0.00001 0.00004 -0.00002 0.00001 2.06065 R3 2.05628 0.00002 0.00002 0.00000 0.00002 2.05630 R4 2.87031 -0.00005 -0.00001 0.00004 0.00003 2.87034 R5 2.06631 -0.00001 0.00007 -0.00004 0.00003 2.06633 R6 2.89961 0.00000 0.00001 0.00006 0.00007 2.89969 R7 2.69226 0.00016 -0.00012 0.00009 -0.00003 2.69223 R8 2.07133 -0.00003 -0.00012 -0.00001 -0.00013 2.07120 R9 2.80886 -0.00004 0.00001 0.00003 0.00004 2.80890 R10 2.71098 -0.00004 0.00030 -0.00014 0.00015 2.71114 R11 2.04718 0.00002 0.00006 -0.00005 0.00001 2.04719 R12 2.79954 -0.00003 -0.00001 0.00001 -0.00001 2.79953 R13 2.07228 0.00001 0.00008 -0.00003 0.00005 2.07232 R14 2.06368 0.00001 0.00023 0.00007 0.00030 2.06398 R15 2.05884 0.00000 -0.00015 -0.00009 -0.00024 2.05861 R16 2.70670 -0.00020 0.00028 -0.00027 0.00001 2.70672 R17 1.81626 0.00001 0.00006 -0.00003 0.00003 1.81629 R18 2.68885 0.00024 0.00014 -0.00011 0.00003 2.68888 R19 1.83007 0.00000 0.00006 -0.00004 0.00002 1.83009 A1 1.88839 0.00002 0.00006 0.00000 0.00006 1.88845 A2 1.90052 0.00000 0.00012 -0.00007 0.00006 1.90057 A3 1.92443 -0.00003 -0.00030 0.00007 -0.00023 1.92420 A4 1.89711 -0.00001 0.00003 -0.00005 -0.00002 1.89710 A5 1.92566 0.00001 0.00005 0.00000 0.00006 1.92571 A6 1.92696 0.00002 0.00004 0.00004 0.00008 1.92704 A7 1.93719 0.00001 -0.00012 0.00007 -0.00005 1.93715 A8 1.94410 -0.00005 -0.00016 0.00010 -0.00006 1.94404 A9 1.81739 0.00004 0.00000 0.00010 0.00011 1.81750 A10 1.90660 0.00002 -0.00008 -0.00001 -0.00009 1.90651 A11 1.88591 -0.00001 0.00021 -0.00019 0.00002 1.88593 A12 1.97092 -0.00002 0.00015 -0.00007 0.00008 1.97100 A13 1.90213 0.00001 0.00026 -0.00006 0.00021 1.90234 A14 1.94774 -0.00006 -0.00021 0.00002 -0.00020 1.94754 A15 1.97305 0.00003 -0.00030 0.00011 -0.00019 1.97286 A16 1.93190 0.00002 0.00016 -0.00002 0.00014 1.93204 A17 1.86384 0.00000 0.00013 0.00004 0.00018 1.86401 A18 1.84319 0.00000 -0.00004 -0.00009 -0.00012 1.84307 A19 2.07041 0.00000 -0.00054 0.00001 -0.00054 2.06988 A20 2.10439 -0.00001 -0.00010 -0.00014 -0.00024 2.10415 A21 2.08261 0.00001 0.00029 0.00023 0.00052 2.08313 A22 1.93595 -0.00001 -0.00027 -0.00009 -0.00036 1.93559 A23 1.94248 0.00000 0.00000 -0.00007 -0.00007 1.94240 A24 1.95014 -0.00001 0.00026 0.00010 0.00036 1.95050 A25 1.85683 0.00001 -0.00024 -0.00013 -0.00037 1.85647 A26 1.87586 0.00001 0.00047 0.00027 0.00073 1.87659 A27 1.89889 0.00000 -0.00022 -0.00009 -0.00030 1.89859 A28 1.89397 0.00009 -0.00019 0.00028 0.00009 1.89406 A29 1.75197 0.00014 -0.00029 0.00039 0.00011 1.75207 A30 1.91895 -0.00016 -0.00006 -0.00017 -0.00024 1.91871 A31 1.76948 -0.00006 0.00002 -0.00030 -0.00028 1.76920 D1 -1.11099 0.00001 -0.00019 0.00042 0.00022 -1.11077 D2 1.01764 0.00002 -0.00049 0.00052 0.00003 1.01767 D3 -3.13616 0.00000 -0.00039 0.00055 0.00016 -3.13600 D4 3.08725 0.00001 -0.00011 0.00037 0.00026 3.08752 D5 -1.06729 0.00001 -0.00041 0.00047 0.00007 -1.06723 D6 1.06209 -0.00001 -0.00031 0.00051 0.00020 1.06228 D7 0.98985 0.00000 -0.00021 0.00041 0.00020 0.99005 D8 3.11849 0.00001 -0.00050 0.00051 0.00000 3.11849 D9 -1.03531 -0.00001 -0.00041 0.00054 0.00013 -1.03518 D10 1.02356 0.00000 0.00076 -0.00029 0.00048 1.02403 D11 -1.11534 0.00000 0.00052 -0.00023 0.00029 -1.11505 D12 3.09312 0.00001 0.00092 -0.00020 0.00072 3.09384 D13 -3.11338 -0.00001 0.00045 -0.00014 0.00031 -3.11307 D14 1.03091 0.00000 0.00021 -0.00008 0.00013 1.03104 D15 -1.04382 0.00001 0.00061 -0.00006 0.00056 -1.04327 D16 -1.01433 -0.00001 0.00077 -0.00044 0.00033 -1.01400 D17 3.12996 -0.00001 0.00052 -0.00038 0.00015 3.13010 D18 1.05523 0.00001 0.00093 -0.00035 0.00057 1.05580 D19 2.79563 0.00004 -0.00028 0.00044 0.00016 2.79579 D20 0.73485 0.00001 -0.00024 0.00039 0.00015 0.73500 D21 -1.37601 0.00000 -0.00039 0.00059 0.00020 -1.37580 D22 -0.44638 -0.00002 -0.00973 -0.00051 -0.01024 -0.45662 D23 2.93878 -0.00001 -0.00814 -0.00097 -0.00911 2.92967 D24 -2.56813 -0.00001 -0.01003 -0.00043 -0.01046 -2.57859 D25 0.81703 0.00000 -0.00844 -0.00089 -0.00933 0.80770 D26 1.70409 -0.00002 -0.01024 -0.00042 -0.01067 1.69342 D27 -1.19394 -0.00001 -0.00866 -0.00088 -0.00954 -1.20348 D28 -1.51343 -0.00004 -0.00048 -0.00019 -0.00067 -1.51410 D29 0.57824 -0.00002 -0.00024 -0.00017 -0.00041 0.57783 D30 2.63544 0.00001 -0.00001 -0.00022 -0.00023 2.63521 D31 1.34649 -0.00001 -0.01472 -0.00569 -0.02042 1.32607 D32 -0.71725 -0.00001 -0.01424 -0.00543 -0.01968 -0.73693 D33 -2.84396 -0.00001 -0.01414 -0.00534 -0.01949 -2.86345 D34 -1.54985 0.00000 -0.01301 -0.00613 -0.01914 -1.56899 D35 2.66959 0.00000 -0.01253 -0.00586 -0.01840 2.65120 D36 0.54289 0.00000 -0.01243 -0.00578 -0.01821 0.52468 D37 -2.39951 0.00001 -0.00138 0.00148 0.00010 -2.39941 D38 1.55303 0.00001 -0.00062 0.00097 0.00035 1.55337 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.055034 0.001800 NO RMS Displacement 0.009735 0.001200 NO Predicted change in Energy=-3.797895D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.502219 2.747567 0.006522 2 6 0 -0.430180 2.309669 0.357222 3 1 0 -0.397155 2.265175 1.446260 4 1 0 -1.255640 2.953031 0.059291 5 6 0 -0.607858 0.917152 -0.222806 6 1 0 -0.697205 0.954976 -1.311951 7 6 0 0.561839 -0.000547 0.156884 8 1 0 0.629530 -0.058830 1.249272 9 6 0 1.843470 0.478295 -0.424090 10 1 0 1.812420 1.072632 -1.329297 11 6 0 3.134307 -0.092601 0.025920 12 1 0 3.293448 -1.088125 -0.405586 13 1 0 3.154882 -0.220350 1.110441 14 1 0 3.976799 0.531499 -0.269763 15 8 0 -1.854360 0.475842 0.307435 16 8 0 -2.343187 -0.594140 -0.509732 17 1 0 -3.272033 -0.354847 -0.571151 18 8 0 0.399651 -1.343611 -0.320773 19 8 0 -0.346753 -2.106385 0.620333 20 1 0 -1.253509 -1.943594 0.321721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088169 0.000000 3 H 1.764772 1.090447 0.000000 4 H 1.770612 1.088146 1.770261 0.000000 5 C 2.152971 1.518916 2.155770 2.154995 0.000000 6 H 2.527918 2.166249 3.068285 2.486841 1.093457 7 C 2.752870 2.522169 2.777707 3.469349 1.534448 8 H 3.071888 2.743816 2.548310 3.747163 2.156545 9 C 2.670950 3.022228 3.422214 3.995304 2.498423 10 H 2.511265 3.066572 3.742740 3.857081 2.665754 11 C 3.872315 4.311175 4.477466 5.343091 3.883976 12 H 4.761651 5.098263 5.319258 6.102561 4.390300 13 H 4.130834 4.452079 4.348284 5.534254 4.150864 14 H 4.130375 4.793377 5.008177 5.774990 4.601088 15 O 3.287058 2.322432 2.573340 2.560568 1.424668 16 O 4.419260 3.583757 3.973491 3.753528 2.318986 17 H 4.919721 4.004704 4.381710 3.924966 2.972735 18 O 4.105530 3.807197 4.096417 4.620126 2.477038 19 O 4.965719 4.424672 4.449183 5.170932 3.149736 20 H 5.018857 4.332364 4.439782 4.903653 2.982824 6 7 8 9 10 6 H 0.000000 7 C 2.157705 0.000000 8 H 3.057432 1.096034 0.000000 9 C 2.733230 1.486404 2.135952 0.000000 10 H 2.512441 2.219100 3.054252 1.083329 0.000000 11 C 4.191396 2.577444 2.787766 1.481449 2.223009 12 H 4.573955 2.993473 3.300676 2.134584 2.777689 13 H 4.699781 2.771544 2.534317 2.136046 3.070233 14 H 4.807473 3.482391 3.722924 2.139566 2.469812 15 O 2.047191 2.467313 2.709731 3.769494 4.059598 16 O 2.398453 3.039064 3.495383 4.322679 4.551801 17 H 2.982308 3.918436 4.315526 5.184990 5.335180 18 O 2.732952 1.434671 2.041702 2.326935 2.975108 19 O 3.637096 2.339846 2.353970 3.545204 4.309204 20 H 3.373435 2.664225 2.821086 4.001632 4.606887 11 12 13 14 15 11 C 0.000000 12 H 1.096627 0.000000 13 H 1.092213 1.752305 0.000000 14 H 1.089368 1.763121 1.773637 0.000000 15 O 5.028835 5.427183 5.120743 5.859921 0.000000 16 O 5.526428 5.659198 5.743992 6.423930 1.432332 17 H 6.439446 6.608377 6.644628 7.309036 1.863264 18 O 3.027138 2.906291 3.301725 4.039137 2.964055 19 O 4.065271 3.916686 4.007341 5.142354 3.006440 20 H 4.771436 4.683548 4.798496 5.816534 2.492969 16 17 18 19 20 16 O 0.000000 17 H 0.961139 0.000000 18 O 2.849662 3.810723 0.000000 19 O 2.747668 3.611756 1.422893 0.000000 20 H 1.923470 2.719518 1.872356 0.968440 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.476801 2.751392 0.016483 2 6 0 -0.452865 2.304570 0.363159 3 1 0 -0.421331 2.254299 1.451990 4 1 0 -1.282639 2.943353 0.067368 5 6 0 -0.619095 0.913989 -0.224853 6 1 0 -0.706898 0.957167 -1.313924 7 6 0 0.556833 0.003013 0.151773 8 1 0 0.623130 -0.060804 1.243936 9 6 0 1.835798 0.494675 -0.424348 10 1 0 1.801796 1.093762 -1.326312 11 6 0 3.130136 -0.068992 0.024719 12 1 0 3.297481 -1.060889 -0.412004 13 1 0 3.149854 -0.202583 1.108552 14 1 0 3.968405 0.563044 -0.266067 15 8 0 -1.863130 0.460402 0.300803 16 8 0 -2.342528 -0.608683 -0.523097 17 1 0 -3.273042 -0.376036 -0.584789 18 8 0 0.405549 -1.338567 -0.333570 19 8 0 -0.336674 -2.112121 0.602027 20 1 0 -1.244127 -1.954495 0.302762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0884600 1.2672201 0.8616883 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2193728327 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2081760070 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000375 -0.000153 0.000945 Ang= 0.12 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) = -497.835420070 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000012112 0.000001121 -0.000030800 2 6 0.000011891 -0.000093965 0.000035256 3 1 -0.000008604 0.000003281 -0.000013092 4 1 -0.000005317 0.000010291 0.000002889 5 6 0.000167961 0.000172538 -0.000097685 6 1 -0.000002313 0.000001096 0.000018332 7 6 -0.000010193 -0.000113437 0.000097164 8 1 -0.000014521 0.000009312 -0.000034273 9 6 -0.000016674 0.000040411 0.000007541 10 1 0.000000955 -0.000000463 -0.000010342 11 6 -0.000013565 -0.000011525 0.000007237 12 1 -0.000008580 0.000003249 -0.000001306 13 1 0.000001701 0.000011270 0.000002796 14 1 -0.000003192 0.000008004 -0.000002391 15 8 -0.000161947 -0.000254671 -0.000098880 16 8 0.000030451 0.000214972 0.000183075 17 1 0.000000180 -0.000052426 -0.000040428 18 8 0.000154316 0.000172164 -0.000230675 19 8 -0.000141082 -0.000117573 0.000205348 20 1 0.000006420 -0.000003649 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254671 RMS 0.000088950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273009 RMS 0.000047815 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 15 16 17 DE= -1.06D-06 DEPred=-3.80D-07 R= 2.79D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 3.6035D-01 1.5915D-01 Trust test= 2.79D+00 RLast= 5.31D-02 DXMaxT set to 2.14D-01 ITU= 1 0 0 0 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00029 0.00141 0.00369 0.00401 0.00476 Eigenvalues --- 0.00961 0.01329 0.02384 0.03931 0.04537 Eigenvalues --- 0.05018 0.05500 0.05647 0.05680 0.06023 Eigenvalues --- 0.07121 0.07293 0.07836 0.08960 0.15486 Eigenvalues --- 0.15966 0.15979 0.16002 0.16008 0.16105 Eigenvalues --- 0.16144 0.17098 0.17484 0.19539 0.20028 Eigenvalues --- 0.20772 0.21753 0.25213 0.28437 0.30116 Eigenvalues --- 0.31674 0.33302 0.33399 0.33823 0.33912 Eigenvalues --- 0.34043 0.34074 0.34143 0.34336 0.34385 Eigenvalues --- 0.34863 0.35594 0.37459 0.38917 0.40770 Eigenvalues --- 0.49693 0.52092 0.52824 0.63265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.83442697D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.99455 -0.51771 -2.32703 1.97112 -0.12093 Iteration 1 RMS(Cart)= 0.00740214 RMS(Int)= 0.00005515 Iteration 2 RMS(Cart)= 0.00005861 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05634 0.00002 0.00009 -0.00002 0.00007 2.05641 R2 2.06065 -0.00001 -0.00002 -0.00001 -0.00003 2.06061 R3 2.05630 0.00001 0.00006 -0.00002 0.00004 2.05634 R4 2.87034 -0.00007 -0.00014 -0.00015 -0.00028 2.87005 R5 2.06633 -0.00002 -0.00002 0.00000 -0.00002 2.06632 R6 2.89969 -0.00002 0.00007 -0.00004 0.00003 2.89971 R7 2.69223 0.00016 0.00036 0.00012 0.00048 2.69271 R8 2.07120 -0.00004 -0.00019 -0.00001 -0.00020 2.07101 R9 2.80890 -0.00002 0.00004 0.00004 0.00007 2.80897 R10 2.71114 -0.00004 0.00001 -0.00012 -0.00010 2.71103 R11 2.04719 0.00001 0.00007 -0.00005 0.00002 2.04721 R12 2.79953 -0.00002 -0.00003 0.00000 -0.00003 2.79951 R13 2.07232 0.00000 0.00005 -0.00005 0.00001 2.07233 R14 2.06398 0.00000 0.00019 0.00003 0.00022 2.06421 R15 2.05861 0.00000 -0.00013 -0.00005 -0.00017 2.05843 R16 2.70672 -0.00022 -0.00075 -0.00010 -0.00085 2.70586 R17 1.81629 -0.00001 0.00002 -0.00004 -0.00002 1.81627 R18 2.68888 0.00027 0.00066 0.00014 0.00081 2.68968 R19 1.83009 -0.00001 0.00000 -0.00001 -0.00001 1.83008 A1 1.88845 0.00002 0.00015 0.00003 0.00018 1.88863 A2 1.90057 0.00000 -0.00006 -0.00002 -0.00008 1.90050 A3 1.92420 -0.00003 -0.00032 -0.00003 -0.00035 1.92385 A4 1.89710 -0.00001 -0.00007 0.00002 -0.00005 1.89705 A5 1.92571 0.00001 0.00012 0.00004 0.00016 1.92588 A6 1.92704 0.00001 0.00017 -0.00005 0.00013 1.92716 A7 1.93715 0.00001 0.00011 0.00002 0.00013 1.93728 A8 1.94404 -0.00004 -0.00021 -0.00008 -0.00029 1.94374 A9 1.81750 0.00004 0.00023 -0.00011 0.00011 1.81761 A10 1.90651 0.00002 -0.00003 0.00016 0.00013 1.90664 A11 1.88593 -0.00001 0.00004 -0.00002 0.00002 1.88595 A12 1.97100 -0.00002 -0.00012 0.00003 -0.00009 1.97091 A13 1.90234 0.00001 0.00008 -0.00006 0.00002 1.90236 A14 1.94754 -0.00007 -0.00051 0.00000 -0.00051 1.94703 A15 1.97286 0.00002 0.00004 -0.00004 -0.00001 1.97285 A16 1.93204 0.00002 0.00016 0.00001 0.00018 1.93221 A17 1.86401 -0.00001 0.00029 -0.00004 0.00026 1.86427 A18 1.84307 0.00003 -0.00003 0.00013 0.00010 1.84317 A19 2.06988 0.00001 -0.00043 0.00009 -0.00035 2.06953 A20 2.10415 -0.00001 -0.00021 -0.00006 -0.00027 2.10388 A21 2.08313 0.00001 0.00024 0.00017 0.00041 2.08353 A22 1.93559 -0.00001 -0.00033 0.00001 -0.00031 1.93528 A23 1.94240 0.00000 0.00000 -0.00006 -0.00006 1.94234 A24 1.95050 -0.00001 0.00020 0.00001 0.00021 1.95071 A25 1.85647 0.00001 -0.00015 -0.00002 -0.00018 1.85629 A26 1.87659 0.00001 0.00046 0.00014 0.00060 1.87719 A27 1.89859 0.00000 -0.00018 -0.00008 -0.00026 1.89833 A28 1.89406 0.00005 0.00021 0.00004 0.00025 1.89431 A29 1.75207 0.00011 0.00065 0.00023 0.00088 1.75296 A30 1.91871 -0.00010 -0.00042 0.00000 -0.00042 1.91829 A31 1.76920 0.00000 -0.00033 0.00030 -0.00004 1.76917 D1 -1.11077 0.00001 0.00119 0.00038 0.00158 -1.10919 D2 1.01767 0.00002 0.00109 0.00054 0.00163 1.01930 D3 -3.13600 -0.00001 0.00097 0.00046 0.00143 -3.13457 D4 3.08752 0.00001 0.00113 0.00033 0.00147 3.08898 D5 -1.06723 0.00001 0.00103 0.00049 0.00152 -1.06571 D6 1.06228 -0.00001 0.00091 0.00041 0.00132 1.06361 D7 0.99005 0.00000 0.00103 0.00031 0.00134 0.99139 D8 3.11849 0.00001 0.00092 0.00047 0.00139 3.11988 D9 -1.03518 -0.00001 0.00081 0.00039 0.00120 -1.03399 D10 1.02403 0.00000 0.00042 -0.00009 0.00033 1.02436 D11 -1.11505 0.00001 0.00049 -0.00007 0.00043 -1.11462 D12 3.09384 0.00001 0.00087 -0.00021 0.00066 3.09449 D13 -3.11307 0.00000 0.00040 -0.00002 0.00038 -3.11268 D14 1.03104 0.00001 0.00047 0.00001 0.00048 1.03152 D15 -1.04327 0.00001 0.00085 -0.00013 0.00071 -1.04255 D16 -1.01400 -0.00001 0.00035 0.00008 0.00044 -1.01357 D17 3.13010 0.00000 0.00043 0.00011 0.00054 3.13064 D18 1.05580 0.00000 0.00080 -0.00003 0.00077 1.05656 D19 2.79579 0.00004 0.00164 -0.00034 0.00129 2.79709 D20 0.73500 0.00001 0.00138 -0.00030 0.00108 0.73608 D21 -1.37580 0.00000 0.00146 -0.00050 0.00096 -1.37484 D22 -0.45662 -0.00001 -0.00869 0.00105 -0.00764 -0.46425 D23 2.92967 -0.00001 -0.00683 0.00011 -0.00673 2.92294 D24 -2.57859 0.00001 -0.00856 0.00113 -0.00744 -2.58602 D25 0.80770 0.00001 -0.00671 0.00018 -0.00653 0.80117 D26 1.69342 -0.00001 -0.00896 0.00109 -0.00788 1.68554 D27 -1.20348 -0.00001 -0.00711 0.00014 -0.00697 -1.21045 D28 -1.51410 -0.00003 -0.00162 0.00048 -0.00115 -1.51525 D29 0.57783 -0.00001 -0.00130 0.00035 -0.00096 0.57687 D30 2.63521 0.00002 -0.00100 0.00041 -0.00058 2.63463 D31 1.32607 0.00000 -0.01307 -0.00256 -0.01564 1.31044 D32 -0.73693 -0.00001 -0.01267 -0.00250 -0.01518 -0.75210 D33 -2.86345 -0.00001 -0.01258 -0.00237 -0.01495 -2.87840 D34 -1.56899 0.00000 -0.01111 -0.00351 -0.01462 -1.58360 D35 2.65120 0.00000 -0.01071 -0.00345 -0.01416 2.63704 D36 0.52468 0.00000 -0.01062 -0.00331 -0.01393 0.51075 D37 -2.39941 0.00001 0.00525 0.00051 0.00577 -2.39364 D38 1.55337 0.00000 0.00057 -0.00026 0.00031 1.55368 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.041919 0.001800 NO RMS Displacement 0.007403 0.001200 NO Predicted change in Energy=-2.362355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503486 2.745997 0.007329 2 6 0 -0.428345 2.308104 0.359652 3 1 0 -0.392833 2.261769 1.448518 4 1 0 -1.254100 2.952518 0.064752 5 6 0 -0.607929 0.916870 -0.222472 6 1 0 -0.698274 0.956456 -1.311461 7 6 0 0.561382 -0.002311 0.154877 8 1 0 0.629716 -0.062578 1.247012 9 6 0 1.842679 0.477349 -0.426258 10 1 0 1.811109 1.067358 -1.334285 11 6 0 3.134061 -0.088954 0.027927 12 1 0 3.288427 -1.092278 -0.386938 13 1 0 3.158959 -0.198168 1.114499 14 1 0 3.976819 0.527833 -0.281676 15 8 0 -1.854477 0.475610 0.308377 16 8 0 -2.344339 -0.593389 -0.508663 17 1 0 -3.272182 -0.351351 -0.574184 18 8 0 0.398179 -1.344255 -0.325408 19 8 0 -0.347260 -2.108632 0.615808 20 1 0 -1.254393 -1.945140 0.318744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088206 0.000000 3 H 1.764906 1.090430 0.000000 4 H 1.770610 1.088167 1.770232 0.000000 5 C 2.152616 1.518766 2.155743 2.154971 0.000000 6 H 2.527032 2.166202 3.068325 2.487402 1.093447 7 C 2.752874 2.521806 2.776705 3.469165 1.534461 8 H 3.072595 2.743543 2.547312 3.746639 2.156494 9 C 2.669869 3.021071 3.420009 3.994696 2.498037 10 H 2.515478 3.069858 3.745394 3.860912 2.666556 11 C 3.867466 4.306584 4.470231 5.339276 3.882894 12 H 4.758539 5.092581 5.307562 6.099094 4.386948 13 H 4.116487 4.440714 4.333369 5.523032 4.149728 14 H 4.131321 4.794386 5.009388 5.775953 4.601605 15 O 3.287138 2.322609 2.574235 2.560250 1.424919 16 O 4.419033 3.583806 3.973772 3.753783 2.319032 17 H 4.918068 4.004018 4.382964 3.923830 2.971587 18 O 4.105114 3.806858 4.095842 4.620012 2.477001 19 O 4.966028 4.424901 4.449258 5.171196 3.150290 20 H 5.019350 4.332910 4.440355 4.904239 2.983610 6 7 8 9 10 6 H 0.000000 7 C 2.157803 0.000000 8 H 3.057412 1.095929 0.000000 9 C 2.733052 1.486444 2.136032 0.000000 10 H 2.511936 2.218922 3.055412 1.083338 0.000000 11 C 4.192091 2.577266 2.785428 1.481435 2.223259 12 H 4.576662 2.986364 3.286156 2.134352 2.782798 13 H 4.700710 2.776084 2.536339 2.136082 3.068354 14 H 4.806315 3.483797 3.726738 2.139627 2.467665 15 O 2.047412 2.467457 2.709593 3.769438 4.060176 16 O 2.399174 3.038565 3.494161 4.322545 4.550548 17 H 2.979755 3.917853 4.315663 5.183670 5.332011 18 O 2.732724 1.434616 2.041767 2.327014 2.971546 19 O 3.637629 2.339803 2.353559 3.545283 4.306778 20 H 3.374329 2.664296 2.820565 4.001916 4.604884 11 12 13 14 15 11 C 0.000000 12 H 1.096631 0.000000 13 H 1.092331 1.752286 0.000000 14 H 1.089276 1.763440 1.773493 0.000000 15 O 5.028210 5.421365 5.122338 5.861306 0.000000 16 O 5.527680 5.656126 5.751273 6.423839 1.431880 17 H 6.439824 6.604970 6.650916 7.307978 1.863509 18 O 3.030788 2.901864 3.317944 4.038972 2.964465 19 O 4.067468 3.905982 4.023945 5.143354 3.007412 20 H 4.773733 4.675743 4.812776 5.817360 2.494041 16 17 18 19 20 16 O 0.000000 17 H 0.961128 0.000000 18 O 2.849348 3.810419 0.000000 19 O 2.747494 3.613764 1.423320 0.000000 20 H 1.923491 2.721940 1.872695 0.968435 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482738 2.749376 0.013746 2 6 0 -0.447048 2.304557 0.362781 3 1 0 -0.413023 2.254056 1.451509 4 1 0 -1.276132 2.945249 0.069114 5 6 0 -0.617436 0.914636 -0.225213 6 1 0 -0.706254 0.958065 -1.314181 7 6 0 0.556693 0.000889 0.150363 8 1 0 0.623617 -0.063364 1.242359 9 6 0 1.836061 0.490463 -0.426740 10 1 0 1.802461 1.083922 -1.332444 11 6 0 3.130043 -0.070002 0.027287 12 1 0 3.291027 -1.070717 -0.391345 13 1 0 3.153831 -0.183434 1.113452 14 1 0 3.969628 0.553007 -0.278456 15 8 0 -1.862203 0.463869 0.301816 16 8 0 -2.344395 -0.604720 -0.520309 17 1 0 -3.273549 -0.367921 -0.586380 18 8 0 0.402228 -1.340057 -0.335568 19 8 0 -0.340185 -2.112615 0.601350 20 1 0 -1.247790 -1.953306 0.303457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0883366 1.2672555 0.8617017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2138410469 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2026429409 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000237 -0.000125 0.000798 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835420673 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002222 0.000004969 -0.000003983 2 6 0.000005215 -0.000014468 0.000006585 3 1 -0.000001853 0.000001802 -0.000006141 4 1 -0.000000818 0.000002167 0.000001580 5 6 0.000059999 0.000053910 -0.000017421 6 1 -0.000002585 -0.000004462 0.000011475 7 6 -0.000017857 -0.000032578 0.000008451 8 1 -0.000004210 0.000004848 -0.000009386 9 6 -0.000000031 0.000003479 -0.000003531 10 1 0.000000390 0.000001082 0.000004450 11 6 -0.000002056 -0.000005333 0.000002179 12 1 0.000000505 0.000005819 0.000001355 13 1 -0.000000632 0.000004761 -0.000001902 14 1 -0.000000220 0.000003636 0.000001917 15 8 -0.000052427 -0.000075224 -0.000030911 16 8 -0.000000280 0.000049623 0.000044347 17 1 0.000006021 -0.000015652 -0.000009498 18 8 0.000024025 0.000036872 -0.000035762 19 8 -0.000027395 -0.000030398 0.000045497 20 1 0.000016432 0.000005148 -0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075224 RMS 0.000022582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055970 RMS 0.000011587 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 15 16 17 18 DE= -6.03D-07 DEPred=-2.36D-07 R= 2.55D+00 Trust test= 2.55D+00 RLast= 4.10D-02 DXMaxT set to 2.14D-01 ITU= 0 1 0 0 0 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00033 0.00160 0.00359 0.00375 0.00473 Eigenvalues --- 0.00960 0.01292 0.02375 0.03936 0.04471 Eigenvalues --- 0.05020 0.05508 0.05640 0.05673 0.06076 Eigenvalues --- 0.07121 0.07292 0.07833 0.08898 0.15488 Eigenvalues --- 0.15902 0.15977 0.15985 0.16005 0.16055 Eigenvalues --- 0.16190 0.16610 0.17417 0.19568 0.19999 Eigenvalues --- 0.20532 0.21743 0.25481 0.28197 0.29234 Eigenvalues --- 0.30753 0.33289 0.33333 0.33845 0.33913 Eigenvalues --- 0.33989 0.34079 0.34141 0.34275 0.34433 Eigenvalues --- 0.34840 0.35195 0.37068 0.37645 0.39848 Eigenvalues --- 0.41026 0.51415 0.52211 0.53668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.15020999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07812 0.04638 -0.33562 0.11871 0.09242 Iteration 1 RMS(Cart)= 0.00034914 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 0.00000 0.00001 0.00000 0.00001 2.05642 R2 2.06061 -0.00001 -0.00001 -0.00001 -0.00002 2.06060 R3 2.05634 0.00000 0.00001 0.00000 0.00001 2.05634 R4 2.87005 0.00000 -0.00006 0.00002 -0.00004 2.87001 R5 2.06632 -0.00001 -0.00001 -0.00002 -0.00003 2.06628 R6 2.89971 -0.00001 0.00001 -0.00002 -0.00001 2.89970 R7 2.69271 0.00006 0.00013 0.00006 0.00019 2.69290 R8 2.07101 -0.00001 -0.00003 0.00000 -0.00003 2.07097 R9 2.80897 0.00000 0.00001 0.00001 0.00002 2.80899 R10 2.71103 -0.00001 -0.00006 -0.00001 -0.00007 2.71096 R11 2.04721 0.00000 0.00001 -0.00002 -0.00001 2.04720 R12 2.79951 0.00000 -0.00001 0.00000 -0.00001 2.79950 R13 2.07233 0.00000 0.00000 -0.00001 -0.00001 2.07232 R14 2.06421 0.00000 -0.00001 0.00000 0.00000 2.06420 R15 2.05843 0.00000 0.00001 -0.00001 0.00000 2.05843 R16 2.70586 -0.00005 -0.00023 -0.00002 -0.00026 2.70561 R17 1.81627 -0.00001 -0.00001 -0.00001 -0.00002 1.81625 R18 2.68968 0.00004 0.00018 0.00000 0.00017 2.68986 R19 1.83008 -0.00001 -0.00001 -0.00002 -0.00002 1.83006 A1 1.88863 0.00000 0.00004 -0.00001 0.00002 1.88866 A2 1.90050 0.00000 -0.00004 -0.00002 -0.00006 1.90044 A3 1.92385 0.00000 -0.00004 0.00004 0.00000 1.92385 A4 1.89705 0.00000 -0.00002 -0.00001 -0.00003 1.89702 A5 1.92588 0.00000 0.00003 0.00001 0.00004 1.92592 A6 1.92716 0.00000 0.00003 0.00000 0.00003 1.92719 A7 1.93728 0.00000 0.00005 0.00001 0.00006 1.93734 A8 1.94374 0.00000 -0.00005 0.00005 0.00000 1.94374 A9 1.81761 0.00001 0.00002 0.00005 0.00007 1.81768 A10 1.90664 0.00000 0.00004 -0.00003 0.00002 1.90666 A11 1.88595 0.00000 -0.00002 -0.00005 -0.00006 1.88588 A12 1.97091 -0.00001 -0.00005 -0.00003 -0.00008 1.97083 A13 1.90236 0.00000 -0.00003 -0.00003 -0.00006 1.90230 A14 1.94703 -0.00001 -0.00008 -0.00001 -0.00009 1.94695 A15 1.97285 0.00001 0.00004 0.00006 0.00010 1.97295 A16 1.93221 0.00000 0.00003 -0.00002 0.00000 1.93222 A17 1.86427 0.00000 0.00004 0.00000 0.00004 1.86431 A18 1.84317 0.00000 0.00001 0.00000 0.00001 1.84318 A19 2.06953 0.00000 -0.00001 0.00003 0.00001 2.06954 A20 2.10388 0.00000 -0.00001 0.00000 -0.00001 2.10387 A21 2.08353 0.00000 -0.00003 0.00005 0.00002 2.08356 A22 1.93528 0.00000 -0.00002 0.00002 0.00000 1.93528 A23 1.94234 0.00000 0.00001 -0.00002 -0.00002 1.94233 A24 1.95071 0.00000 -0.00002 0.00001 -0.00001 1.95070 A25 1.85629 0.00000 0.00003 -0.00001 0.00002 1.85631 A26 1.87719 0.00000 0.00000 0.00003 0.00002 1.87722 A27 1.89833 0.00000 0.00000 -0.00002 -0.00002 1.89831 A28 1.89431 0.00002 0.00010 0.00000 0.00011 1.89442 A29 1.75296 0.00003 0.00026 -0.00003 0.00023 1.75319 A30 1.91829 -0.00001 -0.00013 0.00007 -0.00006 1.91823 A31 1.76917 -0.00003 -0.00009 -0.00009 -0.00018 1.76899 D1 -1.10919 0.00000 0.00039 0.00017 0.00056 -1.10864 D2 1.01930 0.00001 0.00045 0.00017 0.00062 1.01992 D3 -3.13457 0.00000 0.00037 0.00019 0.00056 -3.13401 D4 3.08898 0.00000 0.00035 0.00016 0.00051 3.08949 D5 -1.06571 0.00000 0.00041 0.00016 0.00057 -1.06514 D6 1.06361 0.00000 0.00033 0.00018 0.00051 1.06412 D7 0.99139 0.00000 0.00034 0.00016 0.00050 0.99189 D8 3.11988 0.00000 0.00039 0.00017 0.00056 3.12044 D9 -1.03399 0.00000 0.00032 0.00018 0.00050 -1.03349 D10 1.02436 0.00000 -0.00012 -0.00001 -0.00012 1.02424 D11 -1.11462 0.00000 -0.00008 0.00005 -0.00003 -1.11465 D12 3.09449 0.00000 -0.00006 0.00001 -0.00005 3.09444 D13 -3.11268 0.00000 -0.00005 0.00002 -0.00004 -3.11272 D14 1.03152 0.00000 -0.00001 0.00007 0.00006 1.03158 D15 -1.04255 0.00000 0.00000 0.00003 0.00003 -1.04252 D16 -1.01357 -0.00001 -0.00007 -0.00008 -0.00016 -1.01372 D17 3.13064 -0.00001 -0.00003 -0.00003 -0.00006 3.13058 D18 1.05656 0.00000 -0.00002 -0.00007 -0.00008 1.05648 D19 2.79709 0.00001 0.00036 0.00005 0.00040 2.79749 D20 0.73608 0.00000 0.00029 0.00004 0.00033 0.73641 D21 -1.37484 0.00001 0.00028 0.00012 0.00040 -1.37444 D22 -0.46425 0.00000 -0.00039 0.00035 -0.00004 -0.46429 D23 2.92294 0.00000 -0.00013 -0.00001 -0.00014 2.92280 D24 -2.58602 0.00000 -0.00031 0.00041 0.00010 -2.58592 D25 0.80117 0.00000 -0.00006 0.00005 -0.00001 0.80116 D26 1.68554 0.00000 -0.00037 0.00042 0.00005 1.68559 D27 -1.21045 0.00000 -0.00012 0.00006 -0.00006 -1.21051 D28 -1.51525 0.00000 -0.00021 -0.00003 -0.00024 -1.51549 D29 0.57687 0.00000 -0.00020 -0.00003 -0.00023 0.57664 D30 2.63463 0.00000 -0.00015 -0.00006 -0.00020 2.63443 D31 1.31044 0.00000 0.00014 -0.00047 -0.00032 1.31011 D32 -0.75210 0.00000 0.00011 -0.00045 -0.00034 -0.75245 D33 -2.87840 0.00000 0.00011 -0.00041 -0.00030 -2.87870 D34 -1.58360 0.00000 0.00040 -0.00083 -0.00043 -1.58403 D35 2.63704 0.00000 0.00036 -0.00081 -0.00045 2.63659 D36 0.51075 0.00000 0.00037 -0.00077 -0.00041 0.51034 D37 -2.39364 0.00000 0.00156 -0.00015 0.00140 -2.39224 D38 1.55368 0.00000 0.00029 -0.00010 0.00020 1.55388 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001905 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.932132D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503330 2.746175 0.006992 2 6 0 -0.428250 2.308089 0.359754 3 1 0 -0.392190 2.261643 1.448588 4 1 0 -1.254222 2.952464 0.065361 5 6 0 -0.607935 0.916936 -0.222478 6 1 0 -0.698314 0.956558 -1.311446 7 6 0 0.561285 -0.002368 0.154833 8 1 0 0.629606 -0.062584 1.246954 9 6 0 1.842580 0.477310 -0.426316 10 1 0 1.811005 1.067355 -1.334314 11 6 0 3.133966 -0.088931 0.027923 12 1 0 3.288217 -1.092398 -0.386620 13 1 0 3.158962 -0.197757 1.114529 14 1 0 3.976727 0.527711 -0.281960 15 8 0 -1.854578 0.475591 0.308352 16 8 0 -2.344260 -0.593579 -0.508337 17 1 0 -3.271884 -0.351107 -0.575192 18 8 0 0.398086 -1.344281 -0.325432 19 8 0 -0.347161 -2.108706 0.616035 20 1 0 -1.254286 -1.945314 0.318926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088210 0.000000 3 H 1.764915 1.090420 0.000000 4 H 1.770579 1.088171 1.770211 0.000000 5 C 2.152599 1.518745 2.155747 2.154974 0.000000 6 H 2.526847 2.166214 3.068346 2.487624 1.093430 7 C 2.753126 2.521782 2.776449 3.469165 1.534458 8 H 3.072877 2.743405 2.546911 3.746395 2.156432 9 C 2.670036 3.020981 3.419548 3.994785 2.497968 10 H 2.515463 3.069781 3.744989 3.861133 2.666473 11 C 3.867624 4.306414 4.469594 5.339258 3.882820 12 H 4.758694 5.092397 5.306880 6.099094 4.386840 13 H 4.116523 4.440387 4.332543 5.522756 4.149656 14 H 4.131533 4.794305 5.008868 5.776061 4.601539 15 O 3.287263 2.322736 2.574626 2.560151 1.425021 16 O 4.419082 3.583902 3.973968 3.753896 2.319093 17 H 4.917757 4.003961 4.383467 3.923627 2.971358 18 O 4.105290 3.806851 4.095653 4.620049 2.477050 19 O 4.966300 4.424967 4.449172 5.171213 3.150495 20 H 5.019620 4.333063 4.440476 4.904337 2.983850 6 7 8 9 10 6 H 0.000000 7 C 2.157801 0.000000 8 H 3.057357 1.095912 0.000000 9 C 2.732997 1.486452 2.136029 0.000000 10 H 2.511868 2.218933 3.055390 1.083333 0.000000 11 C 4.192055 2.577263 2.785417 1.481432 2.223266 12 H 4.576675 2.986217 3.285923 2.134345 2.782950 13 H 4.700678 2.776170 2.536425 2.136067 3.068278 14 H 4.806221 3.483822 3.726828 2.139618 2.467593 15 O 2.047443 2.467470 2.709571 3.769445 4.060177 16 O 2.399385 3.038341 3.493834 4.322401 4.550513 17 H 2.979148 3.917620 4.315679 5.183260 5.331423 18 O 2.732796 1.434579 2.041751 2.327001 2.971560 19 O 3.637903 2.339796 2.353455 3.545270 4.306844 20 H 3.374623 2.664257 2.820453 4.001883 4.604930 11 12 13 14 15 11 C 0.000000 12 H 1.096624 0.000000 13 H 1.092329 1.752295 0.000000 14 H 1.089276 1.763450 1.773479 0.000000 15 O 5.028210 5.421247 5.122392 5.861340 0.000000 16 O 5.527495 5.655831 5.751158 6.423660 1.431745 17 H 6.439519 6.604544 6.650899 7.307577 1.863555 18 O 3.030809 2.901732 3.318199 4.038926 2.964475 19 O 4.067384 3.905659 4.024068 5.143258 3.007585 20 H 4.773635 4.675424 4.812868 5.817251 2.494242 16 17 18 19 20 16 O 0.000000 17 H 0.961119 0.000000 18 O 2.849116 3.810178 0.000000 19 O 2.747403 3.614164 1.423411 0.000000 20 H 1.923432 2.722434 1.872637 0.968424 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482701 2.749567 0.013454 2 6 0 -0.446857 2.304580 0.362895 3 1 0 -0.412308 2.253937 1.451590 4 1 0 -1.276128 2.945270 0.069736 5 6 0 -0.617388 0.914764 -0.225253 6 1 0 -0.706215 0.958264 -1.314200 7 6 0 0.556609 0.000836 0.150282 8 1 0 0.623495 -0.063399 1.242263 9 6 0 1.836005 0.490398 -0.426793 10 1 0 1.802442 1.083920 -1.332451 11 6 0 3.129960 -0.070068 0.027299 12 1 0 3.290799 -1.070922 -0.391038 13 1 0 3.153817 -0.183146 1.113497 14 1 0 3.969579 0.552774 -0.278688 15 8 0 -1.862277 0.463942 0.301718 16 8 0 -2.344311 -0.604775 -0.520098 17 1 0 -3.273238 -0.367497 -0.587514 18 8 0 0.402106 -1.340057 -0.335672 19 8 0 -0.340164 -2.112663 0.601459 20 1 0 -1.247748 -1.953410 0.303506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0882360 1.2673179 0.8617184 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2149791969 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2037808994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000005 0.000014 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835420707 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002670 -0.000000055 -0.000000588 2 6 -0.000002513 -0.000006279 0.000000203 3 1 -0.000001040 0.000000134 -0.000000609 4 1 -0.000001763 -0.000001232 -0.000000473 5 6 0.000012413 0.000004886 -0.000004379 6 1 -0.000001954 -0.000000323 0.000000370 7 6 -0.000003326 -0.000003203 -0.000001503 8 1 -0.000000456 -0.000000160 -0.000000455 9 6 0.000002236 0.000000807 0.000001263 10 1 0.000000043 0.000001182 0.000001855 11 6 -0.000000024 0.000002063 -0.000000134 12 1 0.000001796 0.000002504 0.000001713 13 1 -0.000000298 0.000001614 0.000000654 14 1 -0.000000003 0.000001966 0.000001536 15 8 -0.000008721 -0.000005415 0.000001596 16 8 -0.000000557 0.000002532 -0.000000142 17 1 0.000002053 -0.000003624 -0.000002102 18 8 0.000007342 0.000006439 0.000000552 19 8 -0.000003684 -0.000000689 -0.000001243 20 1 0.000001126 -0.000003147 0.000001888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012413 RMS 0.000003123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009006 RMS 0.000001711 Search for a local minimum. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 6 5 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.39D-08 DEPred=-2.93D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.55D-03 DXMaxT set to 2.14D-01 ITU= 0 0 1 0 0 0 0 1 1 1 1 0 0 -1 0 0 -1 1 0 Eigenvalues --- 0.00031 0.00169 0.00318 0.00383 0.00477 Eigenvalues --- 0.00959 0.01345 0.02394 0.03939 0.04385 Eigenvalues --- 0.05020 0.05514 0.05626 0.05674 0.06123 Eigenvalues --- 0.07120 0.07289 0.07894 0.08894 0.15490 Eigenvalues --- 0.15822 0.15970 0.15992 0.16006 0.16059 Eigenvalues --- 0.16206 0.16768 0.17781 0.19621 0.20047 Eigenvalues --- 0.20504 0.21759 0.25037 0.27431 0.28966 Eigenvalues --- 0.30551 0.32689 0.33336 0.33470 0.33850 Eigenvalues --- 0.33912 0.34065 0.34104 0.34214 0.34375 Eigenvalues --- 0.34712 0.34929 0.35838 0.37548 0.39164 Eigenvalues --- 0.41169 0.51160 0.52188 0.53492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.27191392D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95907 0.07389 -0.06711 0.02338 0.01076 Iteration 1 RMS(Cart)= 0.00015849 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06059 R3 2.05634 0.00000 0.00000 0.00000 0.00000 2.05635 R4 2.87001 -0.00001 -0.00001 -0.00001 -0.00002 2.86999 R5 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R6 2.89970 0.00000 0.00000 0.00000 0.00000 2.89970 R7 2.69290 0.00001 0.00001 0.00002 0.00003 2.69293 R8 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R9 2.80899 0.00000 0.00000 0.00000 0.00000 2.80899 R10 2.71096 0.00000 -0.00001 -0.00001 -0.00002 2.71094 R11 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R12 2.79950 0.00000 0.00000 0.00000 0.00000 2.79950 R13 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R14 2.06420 0.00000 -0.00001 0.00000 0.00000 2.06420 R15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05844 R16 2.70561 0.00000 -0.00002 0.00001 -0.00002 2.70559 R17 1.81625 0.00000 0.00000 0.00000 0.00000 1.81625 R18 2.68986 0.00001 0.00002 0.00000 0.00002 2.68988 R19 1.83006 0.00000 0.00000 0.00000 0.00000 1.83005 A1 1.88866 0.00000 0.00000 0.00000 0.00000 1.88866 A2 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90043 A3 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A4 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A5 1.92592 0.00000 0.00000 0.00001 0.00001 1.92593 A6 1.92719 0.00000 0.00000 -0.00001 0.00000 1.92718 A7 1.93734 0.00000 0.00001 0.00000 0.00001 1.93734 A8 1.94374 0.00000 -0.00001 0.00001 0.00000 1.94374 A9 1.81768 0.00000 0.00000 0.00000 -0.00001 1.81768 A10 1.90666 0.00000 0.00001 0.00002 0.00003 1.90668 A11 1.88588 0.00000 0.00000 -0.00002 -0.00002 1.88586 A12 1.97083 0.00000 0.00000 0.00000 -0.00001 1.97082 A13 1.90230 0.00000 -0.00001 0.00000 -0.00001 1.90229 A14 1.94695 0.00000 -0.00001 0.00001 0.00000 1.94695 A15 1.97295 0.00000 0.00000 0.00001 0.00001 1.97296 A16 1.93222 0.00000 0.00000 0.00000 0.00000 1.93222 A17 1.86431 0.00000 0.00000 0.00000 0.00000 1.86430 A18 1.84318 0.00000 0.00001 0.00000 0.00000 1.84318 A19 2.06954 0.00000 0.00001 0.00000 0.00001 2.06955 A20 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A21 2.08356 0.00000 -0.00001 0.00000 -0.00001 2.08355 A22 1.93528 0.00000 0.00000 0.00001 0.00001 1.93529 A23 1.94233 0.00000 0.00000 0.00000 0.00000 1.94233 A24 1.95070 0.00000 -0.00001 0.00000 -0.00001 1.95069 A25 1.85631 0.00000 0.00001 -0.00001 0.00000 1.85632 A26 1.87722 0.00000 -0.00001 0.00000 -0.00001 1.87720 A27 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A28 1.89442 0.00000 0.00000 0.00000 0.00000 1.89442 A29 1.75319 0.00000 0.00002 0.00000 0.00003 1.75322 A30 1.91823 0.00000 -0.00001 0.00000 -0.00001 1.91822 A31 1.76899 0.00001 0.00001 0.00001 0.00002 1.76901 D1 -1.10864 0.00000 0.00003 0.00009 0.00012 -1.10851 D2 1.01992 0.00000 0.00004 0.00012 0.00016 1.02008 D3 -3.13401 0.00000 0.00003 0.00012 0.00015 -3.13386 D4 3.08949 0.00000 0.00003 0.00009 0.00011 3.08960 D5 -1.06514 0.00000 0.00003 0.00012 0.00015 -1.06499 D6 1.06412 0.00000 0.00002 0.00012 0.00014 1.06426 D7 0.99189 0.00000 0.00002 0.00008 0.00011 0.99200 D8 3.12044 0.00000 0.00003 0.00011 0.00015 3.12059 D9 -1.03349 0.00000 0.00002 0.00011 0.00013 -1.03335 D10 1.02424 0.00000 -0.00001 0.00004 0.00003 1.02426 D11 -1.11465 0.00000 0.00000 0.00004 0.00003 -1.11461 D12 3.09444 0.00000 -0.00001 0.00003 0.00002 3.09446 D13 -3.11272 0.00000 0.00000 0.00005 0.00005 -3.11267 D14 1.03158 0.00000 0.00001 0.00006 0.00006 1.03164 D15 -1.04252 0.00000 0.00000 0.00005 0.00005 -1.04247 D16 -1.01372 0.00000 0.00000 0.00004 0.00004 -1.01368 D17 3.13058 0.00000 0.00001 0.00004 0.00005 3.13063 D18 1.05648 0.00000 0.00000 0.00003 0.00003 1.05651 D19 2.79749 0.00000 0.00003 -0.00007 -0.00004 2.79745 D20 0.73641 0.00000 0.00002 -0.00005 -0.00003 0.73638 D21 -1.37444 0.00000 0.00001 -0.00006 -0.00005 -1.37449 D22 -0.46429 0.00000 0.00016 0.00003 0.00020 -0.46410 D23 2.92280 0.00000 0.00016 0.00000 0.00016 2.92295 D24 -2.58592 0.00000 0.00018 0.00003 0.00021 -2.58572 D25 0.80116 0.00000 0.00017 0.00000 0.00017 0.80133 D26 1.68559 0.00000 0.00017 0.00004 0.00021 1.68580 D27 -1.21051 0.00000 0.00017 0.00001 0.00017 -1.21034 D28 -1.51549 0.00000 0.00000 0.00004 0.00003 -1.51545 D29 0.57664 0.00000 -0.00001 0.00004 0.00003 0.57667 D30 2.63443 0.00000 0.00000 0.00003 0.00002 2.63445 D31 1.31011 0.00000 0.00036 -0.00009 0.00027 1.31038 D32 -0.75245 0.00000 0.00034 -0.00008 0.00026 -0.75219 D33 -2.87870 0.00000 0.00034 -0.00008 0.00026 -2.87844 D34 -1.58403 0.00000 0.00035 -0.00013 0.00022 -1.58381 D35 2.63659 0.00000 0.00033 -0.00012 0.00021 2.63680 D36 0.51034 0.00000 0.00033 -0.00012 0.00021 0.51056 D37 -2.39224 0.00000 0.00017 -0.00009 0.00008 -2.39216 D38 1.55388 0.00000 0.00000 -0.00001 -0.00001 1.55387 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-1.174591D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5345 -DE/DX = 0.0 ! ! R7 R(5,15) 1.425 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0959 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4865 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4346 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4814 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4317 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9611 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4234 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.212 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.887 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2283 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6913 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3469 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4198 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0012 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.3681 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.1456 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2433 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.0532 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.9202 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9936 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.5518 -DE/DX = 0.0 ! ! A15 A(5,7,18) 113.0419 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.708 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.817 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.6065 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.5761 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.5427 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3789 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.8831 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.2872 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7667 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3589 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5565 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7651 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.5421 -DE/DX = 0.0 ! ! A29 A(15,16,17) 100.4503 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.9062 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.3554 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.5202 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 58.4371 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.5655 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.0147 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -61.028 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.9694 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.8309 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 178.7882 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.2144 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.6845 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.8646 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 177.2984 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.3458 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 59.1052 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -59.7319 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -58.0821 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 179.3689 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 60.5318 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 160.2845 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 42.193 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -78.7497 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -26.6019 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 167.4638 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -148.1625 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 45.9032 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 96.5772 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -69.357 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -86.8311 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 33.039 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 150.9415 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 75.0639 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -43.1121 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -164.9372 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -90.7585 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 151.0655 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 29.2404 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -137.0652 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 89.0309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503330 2.746175 0.006992 2 6 0 -0.428250 2.308089 0.359754 3 1 0 -0.392190 2.261643 1.448588 4 1 0 -1.254222 2.952464 0.065361 5 6 0 -0.607935 0.916936 -0.222478 6 1 0 -0.698314 0.956558 -1.311446 7 6 0 0.561285 -0.002368 0.154833 8 1 0 0.629606 -0.062584 1.246954 9 6 0 1.842580 0.477310 -0.426316 10 1 0 1.811005 1.067355 -1.334314 11 6 0 3.133966 -0.088931 0.027923 12 1 0 3.288217 -1.092398 -0.386620 13 1 0 3.158962 -0.197757 1.114529 14 1 0 3.976727 0.527711 -0.281960 15 8 0 -1.854578 0.475591 0.308352 16 8 0 -2.344260 -0.593579 -0.508337 17 1 0 -3.271884 -0.351107 -0.575192 18 8 0 0.398086 -1.344281 -0.325432 19 8 0 -0.347161 -2.108706 0.616035 20 1 0 -1.254286 -1.945314 0.318926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088210 0.000000 3 H 1.764915 1.090420 0.000000 4 H 1.770579 1.088171 1.770211 0.000000 5 C 2.152599 1.518745 2.155747 2.154974 0.000000 6 H 2.526847 2.166214 3.068346 2.487624 1.093430 7 C 2.753126 2.521782 2.776449 3.469165 1.534458 8 H 3.072877 2.743405 2.546911 3.746395 2.156432 9 C 2.670036 3.020981 3.419548 3.994785 2.497968 10 H 2.515463 3.069781 3.744989 3.861133 2.666473 11 C 3.867624 4.306414 4.469594 5.339258 3.882820 12 H 4.758694 5.092397 5.306880 6.099094 4.386840 13 H 4.116523 4.440387 4.332543 5.522756 4.149656 14 H 4.131533 4.794305 5.008868 5.776061 4.601539 15 O 3.287263 2.322736 2.574626 2.560151 1.425021 16 O 4.419082 3.583902 3.973968 3.753896 2.319093 17 H 4.917757 4.003961 4.383467 3.923627 2.971358 18 O 4.105290 3.806851 4.095653 4.620049 2.477050 19 O 4.966300 4.424967 4.449172 5.171213 3.150495 20 H 5.019620 4.333063 4.440476 4.904337 2.983850 6 7 8 9 10 6 H 0.000000 7 C 2.157801 0.000000 8 H 3.057357 1.095912 0.000000 9 C 2.732997 1.486452 2.136029 0.000000 10 H 2.511868 2.218933 3.055390 1.083333 0.000000 11 C 4.192055 2.577263 2.785417 1.481432 2.223266 12 H 4.576675 2.986217 3.285923 2.134345 2.782950 13 H 4.700678 2.776170 2.536425 2.136067 3.068278 14 H 4.806221 3.483822 3.726828 2.139618 2.467593 15 O 2.047443 2.467470 2.709571 3.769445 4.060177 16 O 2.399385 3.038341 3.493834 4.322401 4.550513 17 H 2.979148 3.917620 4.315679 5.183260 5.331423 18 O 2.732796 1.434579 2.041751 2.327001 2.971560 19 O 3.637903 2.339796 2.353455 3.545270 4.306844 20 H 3.374623 2.664257 2.820453 4.001883 4.604930 11 12 13 14 15 11 C 0.000000 12 H 1.096624 0.000000 13 H 1.092329 1.752295 0.000000 14 H 1.089276 1.763450 1.773479 0.000000 15 O 5.028210 5.421247 5.122392 5.861340 0.000000 16 O 5.527495 5.655831 5.751158 6.423660 1.431745 17 H 6.439519 6.604544 6.650899 7.307577 1.863555 18 O 3.030809 2.901732 3.318199 4.038926 2.964475 19 O 4.067384 3.905659 4.024068 5.143258 3.007585 20 H 4.773635 4.675424 4.812868 5.817251 2.494242 16 17 18 19 20 16 O 0.000000 17 H 0.961119 0.000000 18 O 2.849116 3.810178 0.000000 19 O 2.747403 3.614164 1.423411 0.000000 20 H 1.923432 2.722434 1.872637 0.968424 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482701 2.749567 0.013454 2 6 0 -0.446857 2.304580 0.362895 3 1 0 -0.412308 2.253937 1.451590 4 1 0 -1.276128 2.945270 0.069736 5 6 0 -0.617388 0.914764 -0.225253 6 1 0 -0.706215 0.958264 -1.314200 7 6 0 0.556609 0.000836 0.150282 8 1 0 0.623495 -0.063399 1.242263 9 6 0 1.836005 0.490398 -0.426793 10 1 0 1.802442 1.083920 -1.332451 11 6 0 3.129960 -0.070068 0.027299 12 1 0 3.290799 -1.070922 -0.391038 13 1 0 3.153817 -0.183146 1.113497 14 1 0 3.969579 0.552774 -0.278688 15 8 0 -1.862277 0.463942 0.301718 16 8 0 -2.344311 -0.604775 -0.520098 17 1 0 -3.273238 -0.367497 -0.587514 18 8 0 0.402106 -1.340057 -0.335672 19 8 0 -0.340164 -2.112663 0.601459 20 1 0 -1.247748 -1.953410 0.303506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0882360 1.2673179 0.8617184 ********************************************************************** 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 -- -19.32997 -19.32654 -19.29978 -19.28565 -10.35103 Alpha occ. eigenvalues -- -10.34031 -10.30573 -10.28963 -10.28147 -1.25237 Alpha occ. eigenvalues -- -1.21702 -1.04294 -1.00167 -0.89144 -0.85590 Alpha occ. eigenvalues -- -0.78448 -0.71273 -0.67661 -0.65350 -0.61805 Alpha occ. eigenvalues -- -0.59875 -0.58163 -0.55051 -0.52313 -0.51519 Alpha occ. eigenvalues -- -0.49682 -0.49177 -0.48944 -0.48299 -0.47028 Alpha occ. eigenvalues -- -0.44838 -0.43593 -0.42596 -0.37110 -0.36354 Alpha occ. eigenvalues -- -0.34219 -0.28908 Alpha virt. eigenvalues -- 0.02697 0.03160 0.03832 0.03957 0.05359 Alpha virt. eigenvalues -- 0.05457 0.05864 0.06242 0.07064 0.07401 Alpha virt. eigenvalues -- 0.07952 0.08886 0.10329 0.10432 0.11567 Alpha virt. eigenvalues -- 0.11634 0.12008 0.12431 0.12521 0.12698 Alpha virt. eigenvalues -- 0.13436 0.13953 0.14684 0.15001 0.15186 Alpha virt. eigenvalues -- 0.15391 0.15958 0.16453 0.17087 0.17326 Alpha virt. eigenvalues -- 0.17762 0.19505 0.19988 0.20323 0.20900 Alpha virt. eigenvalues -- 0.21528 0.21875 0.22362 0.22605 0.22789 Alpha virt. eigenvalues -- 0.23307 0.24044 0.24676 0.25333 0.25679 Alpha virt. eigenvalues -- 0.25957 0.26676 0.27424 0.27570 0.28234 Alpha virt. eigenvalues -- 0.28624 0.29043 0.29836 0.30275 0.30806 Alpha virt. eigenvalues -- 0.31740 0.32488 0.32885 0.33105 0.33399 Alpha virt. eigenvalues -- 0.34116 0.34585 0.35005 0.35165 0.35422 Alpha virt. eigenvalues -- 0.35967 0.37017 0.37120 0.37769 0.38435 Alpha virt. eigenvalues -- 0.38819 0.39547 0.39745 0.40294 0.40434 Alpha virt. eigenvalues -- 0.40490 0.40926 0.41046 0.41481 0.41954 Alpha virt. eigenvalues -- 0.42983 0.43777 0.44008 0.44745 0.45230 Alpha virt. eigenvalues -- 0.45727 0.45810 0.46039 0.46275 0.47005 Alpha virt. eigenvalues -- 0.47933 0.48090 0.48824 0.48954 0.50052 Alpha virt. eigenvalues -- 0.50277 0.50686 0.51082 0.51841 0.52490 Alpha virt. eigenvalues -- 0.52869 0.53809 0.53964 0.54706 0.55648 Alpha virt. eigenvalues -- 0.55760 0.56339 0.56503 0.57696 0.58054 Alpha virt. eigenvalues -- 0.58468 0.59076 0.59882 0.60536 0.61552 Alpha virt. eigenvalues -- 0.62015 0.63660 0.63831 0.64051 0.65240 Alpha virt. eigenvalues -- 0.65874 0.66945 0.67346 0.68114 0.69738 Alpha virt. eigenvalues -- 0.70198 0.70800 0.72186 0.73001 0.73390 Alpha virt. eigenvalues -- 0.74215 0.74972 0.75426 0.76043 0.76814 Alpha virt. eigenvalues -- 0.76956 0.77311 0.77801 0.78344 0.78501 Alpha virt. eigenvalues -- 0.79904 0.80782 0.81938 0.83154 0.83334 Alpha virt. eigenvalues -- 0.83874 0.84148 0.84688 0.85909 0.86606 Alpha virt. eigenvalues -- 0.87010 0.87780 0.88064 0.88416 0.89030 Alpha virt. eigenvalues -- 0.89652 0.90060 0.91551 0.91816 0.92399 Alpha virt. eigenvalues -- 0.92820 0.92852 0.93541 0.94181 0.95336 Alpha virt. eigenvalues -- 0.95805 0.96260 0.96680 0.97679 0.98177 Alpha virt. eigenvalues -- 0.98909 0.99926 1.00482 1.00960 1.01311 Alpha virt. eigenvalues -- 1.01747 1.02527 1.03198 1.03288 1.04740 Alpha virt. eigenvalues -- 1.05402 1.06341 1.06400 1.07261 1.07956 Alpha virt. eigenvalues -- 1.08344 1.09147 1.10112 1.10977 1.11089 Alpha virt. eigenvalues -- 1.11707 1.12402 1.12714 1.13299 1.13836 Alpha virt. eigenvalues -- 1.14892 1.15670 1.15933 1.16686 1.17477 Alpha virt. eigenvalues -- 1.18168 1.19672 1.20435 1.21157 1.22039 Alpha virt. eigenvalues -- 1.22516 1.23422 1.23644 1.24918 1.25350 Alpha virt. eigenvalues -- 1.26757 1.27506 1.27922 1.28328 1.28757 Alpha virt. eigenvalues -- 1.29176 1.29844 1.30912 1.31763 1.33436 Alpha virt. eigenvalues -- 1.34450 1.34700 1.35410 1.35688 1.36068 Alpha virt. eigenvalues -- 1.37719 1.38846 1.40360 1.40746 1.41908 Alpha virt. eigenvalues -- 1.42162 1.43385 1.44414 1.44819 1.45964 Alpha virt. eigenvalues -- 1.46319 1.46671 1.47907 1.48124 1.49586 Alpha virt. eigenvalues -- 1.50445 1.50748 1.51725 1.52523 1.52886 Alpha virt. eigenvalues -- 1.54638 1.55493 1.56065 1.56345 1.57118 Alpha virt. eigenvalues -- 1.57640 1.57849 1.58332 1.59037 1.59762 Alpha virt. eigenvalues -- 1.60864 1.61374 1.62357 1.62818 1.63400 Alpha virt. eigenvalues -- 1.64386 1.64604 1.66040 1.66932 1.67640 Alpha virt. eigenvalues -- 1.68215 1.69067 1.70069 1.70245 1.70862 Alpha virt. eigenvalues -- 1.71936 1.72957 1.74443 1.75332 1.76094 Alpha virt. eigenvalues -- 1.76527 1.77225 1.78013 1.78341 1.79067 Alpha virt. eigenvalues -- 1.80609 1.81387 1.81560 1.83049 1.84144 Alpha virt. eigenvalues -- 1.84649 1.87345 1.87909 1.88226 1.88682 Alpha virt. eigenvalues -- 1.90152 1.90715 1.91437 1.92195 1.92604 Alpha virt. eigenvalues -- 1.94433 1.96080 1.96827 1.98119 1.99811 Alpha virt. eigenvalues -- 2.00419 2.02679 2.03049 2.04285 2.04595 Alpha virt. eigenvalues -- 2.05985 2.06664 2.07049 2.08860 2.10449 Alpha virt. eigenvalues -- 2.11230 2.12702 2.12861 2.13973 2.14815 Alpha virt. eigenvalues -- 2.15416 2.16668 2.18423 2.19947 2.20070 Alpha virt. eigenvalues -- 2.20780 2.21505 2.22491 2.23470 2.25151 Alpha virt. eigenvalues -- 2.25426 2.26273 2.27782 2.29341 2.30735 Alpha virt. eigenvalues -- 2.31181 2.33768 2.34559 2.35403 2.36157 Alpha virt. eigenvalues -- 2.37726 2.38303 2.41236 2.42068 2.43904 Alpha virt. eigenvalues -- 2.46470 2.47461 2.48574 2.49100 2.51178 Alpha virt. eigenvalues -- 2.52379 2.53270 2.56021 2.56494 2.57753 Alpha virt. eigenvalues -- 2.60896 2.63669 2.64740 2.67716 2.68235 Alpha virt. eigenvalues -- 2.69335 2.71014 2.73507 2.74155 2.75479 Alpha virt. eigenvalues -- 2.78082 2.78737 2.80897 2.82869 2.85339 Alpha virt. eigenvalues -- 2.86301 2.87742 2.88777 2.90204 2.93572 Alpha virt. eigenvalues -- 2.94495 2.95602 2.99816 3.00351 3.01467 Alpha virt. eigenvalues -- 3.01985 3.05723 3.07281 3.08980 3.11854 Alpha virt. eigenvalues -- 3.13359 3.15204 3.17055 3.17873 3.19558 Alpha virt. eigenvalues -- 3.20059 3.21750 3.22934 3.23941 3.26004 Alpha virt. eigenvalues -- 3.26809 3.29914 3.30184 3.30837 3.32365 Alpha virt. eigenvalues -- 3.34568 3.35837 3.36502 3.37814 3.40236 Alpha virt. eigenvalues -- 3.42150 3.42242 3.44632 3.45737 3.46176 Alpha virt. eigenvalues -- 3.47048 3.48031 3.48687 3.50598 3.52368 Alpha virt. eigenvalues -- 3.53525 3.54088 3.56101 3.56966 3.58551 Alpha virt. eigenvalues -- 3.61810 3.62922 3.64000 3.65968 3.66482 Alpha virt. eigenvalues -- 3.67813 3.69261 3.71042 3.72273 3.73516 Alpha virt. eigenvalues -- 3.74734 3.75249 3.76048 3.77389 3.79643 Alpha virt. eigenvalues -- 3.80722 3.81123 3.82995 3.83430 3.85371 Alpha virt. eigenvalues -- 3.86255 3.87983 3.89763 3.90743 3.93088 Alpha virt. eigenvalues -- 3.94843 3.96336 3.97265 3.97519 3.99471 Alpha virt. eigenvalues -- 4.00700 4.02064 4.02830 4.04661 4.06742 Alpha virt. eigenvalues -- 4.07528 4.09190 4.10631 4.11318 4.12540 Alpha virt. eigenvalues -- 4.14709 4.15966 4.16582 4.17645 4.18289 Alpha virt. eigenvalues -- 4.20043 4.20719 4.21864 4.22905 4.24492 Alpha virt. eigenvalues -- 4.25648 4.27495 4.28146 4.30441 4.32985 Alpha virt. eigenvalues -- 4.33571 4.34872 4.37987 4.38686 4.40324 Alpha virt. eigenvalues -- 4.41767 4.42731 4.44121 4.45614 4.46850 Alpha virt. eigenvalues -- 4.48636 4.49617 4.51498 4.52504 4.54459 Alpha virt. eigenvalues -- 4.56938 4.57481 4.58908 4.60589 4.61005 Alpha virt. eigenvalues -- 4.62585 4.66114 4.66273 4.68749 4.70125 Alpha virt. eigenvalues -- 4.71106 4.72735 4.73697 4.74700 4.76523 Alpha virt. eigenvalues -- 4.77523 4.79896 4.80905 4.81674 4.83337 Alpha virt. eigenvalues -- 4.85939 4.87401 4.89011 4.90291 4.90980 Alpha virt. eigenvalues -- 4.95843 4.96057 4.98057 4.99416 5.00299 Alpha virt. eigenvalues -- 5.01522 5.03203 5.04847 5.07247 5.09159 Alpha virt. eigenvalues -- 5.09756 5.12493 5.12892 5.14089 5.15891 Alpha virt. eigenvalues -- 5.18173 5.19127 5.20270 5.21633 5.23266 Alpha virt. eigenvalues -- 5.24788 5.25936 5.26825 5.29894 5.30543 Alpha virt. eigenvalues -- 5.32848 5.34511 5.36709 5.37468 5.41944 Alpha virt. eigenvalues -- 5.42998 5.45184 5.49556 5.51491 5.52838 Alpha virt. eigenvalues -- 5.58580 5.60633 5.61668 5.64086 5.69377 Alpha virt. eigenvalues -- 5.72616 5.75821 5.78280 5.83412 5.84410 Alpha virt. eigenvalues -- 5.87940 5.90572 5.95774 5.97330 5.98781 Alpha virt. eigenvalues -- 6.00203 6.03197 6.03916 6.10745 6.15930 Alpha virt. eigenvalues -- 6.17601 6.27204 6.30059 6.32401 6.33768 Alpha virt. eigenvalues -- 6.36404 6.37993 6.45959 6.49377 6.51549 Alpha virt. eigenvalues -- 6.52140 6.53138 6.54174 6.56929 6.58544 Alpha virt. eigenvalues -- 6.61478 6.62996 6.66008 6.71148 6.75204 Alpha virt. eigenvalues -- 6.76939 6.78580 6.84041 6.85458 6.88276 Alpha virt. eigenvalues -- 6.92474 6.93555 6.95422 6.98025 7.00371 Alpha virt. eigenvalues -- 7.01736 7.02165 7.05315 7.06554 7.08198 Alpha virt. eigenvalues -- 7.11304 7.11706 7.15473 7.21723 7.23621 Alpha virt. eigenvalues -- 7.26741 7.28700 7.33963 7.43255 7.46200 Alpha virt. eigenvalues -- 7.55656 7.60702 7.66683 7.77932 7.79438 Alpha virt. eigenvalues -- 7.84430 7.94046 8.20433 8.25412 8.34230 Alpha virt. eigenvalues -- 8.42240 14.93092 15.04481 15.56470 15.81404 Alpha virt. eigenvalues -- 16.50926 17.09992 17.71257 18.32160 19.39663 Beta occ. eigenvalues -- -19.32997 -19.32653 -19.29839 -19.28524 -10.35099 Beta occ. eigenvalues -- -10.34108 -10.29469 -10.28947 -10.28214 -1.25226 Beta occ. eigenvalues -- -1.21456 -1.04256 -0.99760 -0.87998 -0.84766 Beta occ. eigenvalues -- -0.78204 -0.70621 -0.66309 -0.65260 -0.61413 Beta occ. eigenvalues -- -0.59533 -0.57972 -0.54579 -0.51718 -0.51294 Beta occ. eigenvalues -- -0.49098 -0.48708 -0.48479 -0.47900 -0.46711 Beta occ. eigenvalues -- -0.44651 -0.43338 -0.42282 -0.37031 -0.36028 Beta occ. eigenvalues -- -0.34068 Beta virt. eigenvalues -- 0.00010 0.02749 0.03299 0.03988 0.04125 Beta virt. eigenvalues -- 0.05610 0.05642 0.06123 0.06385 0.07202 Beta virt. eigenvalues -- 0.07533 0.08092 0.08983 0.10431 0.10540 Beta virt. eigenvalues -- 0.11711 0.11808 0.12090 0.12541 0.12735 Beta virt. eigenvalues -- 0.13097 0.13698 0.14082 0.14831 0.15109 Beta virt. eigenvalues -- 0.15339 0.15622 0.16044 0.16581 0.17218 Beta virt. eigenvalues -- 0.17751 0.17997 0.19606 0.20156 0.20409 Beta virt. eigenvalues -- 0.21039 0.21716 0.21973 0.22656 0.22713 Beta virt. eigenvalues -- 0.22920 0.23575 0.24349 0.24782 0.25406 Beta virt. eigenvalues -- 0.25743 0.26016 0.26817 0.27531 0.27687 Beta virt. eigenvalues -- 0.28316 0.28768 0.29342 0.29952 0.30567 Beta virt. eigenvalues -- 0.30974 0.31902 0.32674 0.32970 0.33180 Beta virt. eigenvalues -- 0.33513 0.34298 0.34714 0.35169 0.35282 Beta virt. eigenvalues -- 0.35661 0.36132 0.37134 0.37512 0.37799 Beta virt. eigenvalues -- 0.38502 0.38958 0.39742 0.39827 0.40422 Beta virt. eigenvalues -- 0.40560 0.40575 0.41079 0.41162 0.41544 Beta virt. eigenvalues -- 0.42087 0.43466 0.43927 0.44146 0.44911 Beta virt. eigenvalues -- 0.45262 0.45794 0.45879 0.46205 0.46434 Beta virt. eigenvalues -- 0.47157 0.48011 0.48275 0.48806 0.49098 Beta virt. eigenvalues -- 0.50171 0.50439 0.50756 0.51171 0.51978 Beta virt. eigenvalues -- 0.52516 0.52916 0.53856 0.53966 0.54697 Beta virt. eigenvalues -- 0.55713 0.55897 0.56375 0.56627 0.57919 Beta virt. eigenvalues -- 0.58094 0.58604 0.59232 0.60014 0.60530 Beta virt. eigenvalues -- 0.61593 0.62149 0.63652 0.63938 0.64229 Beta virt. eigenvalues -- 0.65311 0.65862 0.67027 0.67429 0.68265 Beta virt. eigenvalues -- 0.69922 0.70270 0.70839 0.72227 0.73047 Beta virt. eigenvalues -- 0.73421 0.74337 0.75020 0.75519 0.76016 Beta virt. eigenvalues -- 0.76882 0.77179 0.77401 0.77791 0.78466 Beta virt. eigenvalues -- 0.78520 0.79958 0.80790 0.82025 0.83181 Beta virt. eigenvalues -- 0.83442 0.83966 0.84281 0.84788 0.85928 Beta virt. eigenvalues -- 0.86647 0.87104 0.87801 0.88161 0.88442 Beta virt. eigenvalues -- 0.89218 0.89658 0.90183 0.91602 0.92003 Beta virt. eigenvalues -- 0.92441 0.92822 0.92972 0.93673 0.94312 Beta virt. eigenvalues -- 0.95388 0.95868 0.96343 0.96799 0.97694 Beta virt. eigenvalues -- 0.98339 0.98907 1.00001 1.00483 1.00966 Beta virt. eigenvalues -- 1.01332 1.01982 1.02490 1.03257 1.03470 Beta virt. eigenvalues -- 1.04729 1.05412 1.06420 1.06487 1.07263 Beta virt. eigenvalues -- 1.07960 1.08426 1.09142 1.10160 1.11050 Beta virt. eigenvalues -- 1.11169 1.11746 1.12401 1.12756 1.13349 Beta virt. eigenvalues -- 1.13898 1.14892 1.15860 1.16018 1.16594 Beta virt. eigenvalues -- 1.17585 1.18198 1.19757 1.20436 1.21282 Beta virt. eigenvalues -- 1.22046 1.22529 1.23387 1.23723 1.24953 Beta virt. eigenvalues -- 1.25385 1.26824 1.27567 1.27965 1.28380 Beta virt. eigenvalues -- 1.28775 1.29179 1.29917 1.30991 1.31774 Beta virt. eigenvalues -- 1.33479 1.34481 1.34748 1.35394 1.35699 Beta virt. eigenvalues -- 1.36055 1.37701 1.38873 1.40352 1.40849 Beta virt. eigenvalues -- 1.41906 1.42353 1.43488 1.44513 1.44862 Beta virt. eigenvalues -- 1.46005 1.46360 1.46771 1.47943 1.48316 Beta virt. eigenvalues -- 1.49575 1.50627 1.50824 1.52155 1.52593 Beta virt. eigenvalues -- 1.52977 1.54740 1.55601 1.56133 1.56484 Beta virt. eigenvalues -- 1.57181 1.57718 1.57926 1.58396 1.59138 Beta virt. eigenvalues -- 1.60071 1.60976 1.61495 1.62404 1.62833 Beta virt. eigenvalues -- 1.63516 1.64612 1.64801 1.66252 1.66967 Beta virt. eigenvalues -- 1.67810 1.68370 1.69202 1.70103 1.70452 Beta virt. eigenvalues -- 1.70889 1.72086 1.73150 1.74522 1.75375 Beta virt. eigenvalues -- 1.76328 1.76594 1.77324 1.78249 1.78437 Beta virt. eigenvalues -- 1.79577 1.80858 1.81496 1.81693 1.83126 Beta virt. eigenvalues -- 1.84389 1.84756 1.87558 1.88059 1.88553 Beta virt. eigenvalues -- 1.88787 1.90244 1.90889 1.91578 1.92337 Beta virt. eigenvalues -- 1.92757 1.94622 1.96305 1.96964 1.98239 Beta virt. eigenvalues -- 2.00050 2.00525 2.02953 2.03241 2.04392 Beta virt. eigenvalues -- 2.04662 2.06103 2.06724 2.07214 2.08884 Beta virt. eigenvalues -- 2.10656 2.11486 2.12797 2.12948 2.14055 Beta virt. eigenvalues -- 2.15000 2.15970 2.16841 2.18699 2.20077 Beta virt. eigenvalues -- 2.20262 2.20940 2.21813 2.22638 2.23618 Beta virt. eigenvalues -- 2.25217 2.25608 2.26369 2.27928 2.29464 Beta virt. eigenvalues -- 2.30903 2.31278 2.33908 2.34769 2.35690 Beta virt. eigenvalues -- 2.36304 2.37804 2.38392 2.41453 2.42154 Beta virt. eigenvalues -- 2.43971 2.46709 2.47591 2.48621 2.49483 Beta virt. eigenvalues -- 2.51278 2.52425 2.53498 2.56092 2.56608 Beta virt. eigenvalues -- 2.57904 2.61275 2.63873 2.64849 2.67875 Beta virt. eigenvalues -- 2.68329 2.69476 2.71133 2.73603 2.74277 Beta virt. eigenvalues -- 2.75591 2.78240 2.78833 2.81265 2.83181 Beta virt. eigenvalues -- 2.85500 2.86415 2.87978 2.88942 2.90611 Beta virt. eigenvalues -- 2.93650 2.94626 2.95969 3.00049 3.00815 Beta virt. eigenvalues -- 3.01867 3.02256 3.06024 3.07500 3.09220 Beta virt. eigenvalues -- 3.12252 3.13858 3.15770 3.17688 3.18206 Beta virt. eigenvalues -- 3.20022 3.20407 3.22273 3.23310 3.24343 Beta virt. eigenvalues -- 3.26744 3.27118 3.30270 3.30571 3.31022 Beta virt. eigenvalues -- 3.32448 3.35022 3.36427 3.36945 3.38108 Beta virt. eigenvalues -- 3.40743 3.42634 3.42825 3.44799 3.45889 Beta virt. eigenvalues -- 3.46547 3.47455 3.48468 3.49321 3.50914 Beta virt. eigenvalues -- 3.52721 3.53763 3.54879 3.56525 3.57474 Beta virt. eigenvalues -- 3.59104 3.62343 3.63642 3.64411 3.66376 Beta virt. eigenvalues -- 3.66656 3.68089 3.70047 3.71404 3.73151 Beta virt. eigenvalues -- 3.73958 3.75177 3.75820 3.76376 3.78382 Beta virt. eigenvalues -- 3.80204 3.81118 3.81899 3.83649 3.84319 Beta virt. eigenvalues -- 3.85798 3.86614 3.88554 3.90293 3.91043 Beta virt. eigenvalues -- 3.93329 3.95437 3.96596 3.97627 3.98028 Beta virt. eigenvalues -- 3.99696 4.00993 4.02318 4.03487 4.05064 Beta virt. eigenvalues -- 4.06968 4.07664 4.09457 4.10881 4.11801 Beta virt. eigenvalues -- 4.12842 4.15041 4.16092 4.16872 4.18137 Beta virt. eigenvalues -- 4.18641 4.20414 4.20901 4.22395 4.23137 Beta virt. eigenvalues -- 4.24926 4.26067 4.27848 4.28637 4.30662 Beta virt. eigenvalues -- 4.33198 4.33762 4.35073 4.38623 4.39099 Beta virt. eigenvalues -- 4.40513 4.41962 4.42809 4.44473 4.45900 Beta virt. eigenvalues -- 4.47243 4.48934 4.49986 4.51915 4.52755 Beta virt. eigenvalues -- 4.54751 4.57316 4.57645 4.59299 4.60821 Beta virt. eigenvalues -- 4.61180 4.63087 4.66307 4.66455 4.68885 Beta virt. eigenvalues -- 4.70458 4.71604 4.73043 4.74007 4.74881 Beta virt. eigenvalues -- 4.76733 4.77738 4.80076 4.81056 4.81864 Beta virt. eigenvalues -- 4.83506 4.86213 4.87563 4.89320 4.90491 Beta virt. eigenvalues -- 4.91184 4.96105 4.96469 4.98408 4.99817 Beta virt. eigenvalues -- 5.00407 5.01971 5.03441 5.05050 5.07429 Beta virt. eigenvalues -- 5.09486 5.10203 5.12899 5.13136 5.14385 Beta virt. eigenvalues -- 5.16059 5.18350 5.19436 5.20442 5.21778 Beta virt. eigenvalues -- 5.23361 5.24926 5.26267 5.27042 5.30151 Beta virt. eigenvalues -- 5.30704 5.33199 5.34619 5.36941 5.37664 Beta virt. eigenvalues -- 5.42162 5.43179 5.45360 5.49943 5.51923 Beta virt. eigenvalues -- 5.52904 5.58856 5.60720 5.61799 5.64318 Beta virt. eigenvalues -- 5.69443 5.72776 5.76004 5.78804 5.83660 Beta virt. eigenvalues -- 5.84479 5.88314 5.90849 5.95823 5.97556 Beta virt. eigenvalues -- 5.99024 6.00466 6.03538 6.04090 6.10890 Beta virt. eigenvalues -- 6.15958 6.17700 6.27273 6.30270 6.32632 Beta virt. eigenvalues -- 6.33869 6.36518 6.38089 6.46061 6.49530 Beta virt. eigenvalues -- 6.51592 6.52277 6.53177 6.54269 6.57006 Beta virt. eigenvalues -- 6.58617 6.61541 6.63048 6.66107 6.71232 Beta virt. eigenvalues -- 6.75246 6.77093 6.78696 6.84132 6.85489 Beta virt. eigenvalues -- 6.88334 6.92498 6.93587 6.95452 6.98064 Beta virt. eigenvalues -- 7.00482 7.01845 7.02264 7.05344 7.06573 Beta virt. eigenvalues -- 7.08429 7.11417 7.11740 7.15550 7.21851 Beta virt. eigenvalues -- 7.23693 7.26798 7.28812 7.34057 7.43414 Beta virt. eigenvalues -- 7.46489 7.55668 7.60735 7.66793 7.78084 Beta virt. eigenvalues -- 7.79504 7.84655 7.94053 8.20453 8.25556 Beta virt. eigenvalues -- 8.34276 8.42334 14.93474 15.04493 15.56521 Beta virt. eigenvalues -- 15.81420 16.52335 17.10046 17.71272 18.32233 Beta virt. eigenvalues -- 19.40003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355889 0.314341 -0.005436 -0.028519 0.005974 0.017704 2 C 0.314341 6.145937 0.416121 0.460580 -0.247377 -0.154498 3 H -0.005436 0.416121 0.409089 -0.003441 -0.010491 -0.002030 4 H -0.028519 0.460580 -0.003441 0.419410 -0.059579 -0.044197 5 C 0.005974 -0.247377 -0.010491 -0.059579 5.755522 0.365232 6 H 0.017704 -0.154498 -0.002030 -0.044197 0.365232 0.685616 7 C -0.001141 0.120494 -0.020573 0.014701 -0.107255 -0.132259 8 H 0.021928 -0.019103 -0.031191 -0.007893 -0.171037 0.009091 9 C -0.032503 0.010475 -0.001730 0.012011 0.141370 -0.035524 10 H 0.007577 -0.012189 -0.000087 -0.002640 -0.045816 -0.002550 11 C 0.000125 -0.003643 0.003971 -0.002712 -0.019358 0.016080 12 H -0.000533 -0.001960 0.000017 -0.000091 0.002246 0.000956 13 H -0.000811 -0.001575 0.000775 -0.000058 0.003337 0.001809 14 H 0.000098 0.001583 0.000384 -0.000027 0.004654 -0.001024 15 O 0.001193 0.032396 0.003958 0.014449 -0.149275 -0.119441 16 O -0.001763 -0.015683 -0.001782 0.000969 -0.084658 0.020742 17 H 0.000948 0.004857 -0.000236 -0.001502 0.002966 0.014452 18 O 0.003263 -0.012356 0.002047 -0.004278 0.056604 0.061163 19 O -0.000882 0.001720 0.000555 0.000366 -0.001898 -0.005159 20 H -0.000327 0.000105 -0.000939 0.000435 0.013582 -0.002810 7 8 9 10 11 12 1 H -0.001141 0.021928 -0.032503 0.007577 0.000125 -0.000533 2 C 0.120494 -0.019103 0.010475 -0.012189 -0.003643 -0.001960 3 H -0.020573 -0.031191 -0.001730 -0.000087 0.003971 0.000017 4 H 0.014701 -0.007893 0.012011 -0.002640 -0.002712 -0.000091 5 C -0.107255 -0.171037 0.141370 -0.045816 -0.019358 0.002246 6 H -0.132259 0.009091 -0.035524 -0.002550 0.016080 0.000956 7 C 5.598560 0.403367 -0.376578 -0.014648 0.014764 -0.003597 8 H 0.403367 0.723667 -0.265146 0.038136 -0.009939 -0.009295 9 C -0.376578 -0.265146 7.146927 0.153328 -0.100598 -0.007024 10 H -0.014648 0.038136 0.153328 0.558295 -0.061746 -0.003396 11 C 0.014764 -0.009939 -0.100598 -0.061746 5.960117 0.371341 12 H -0.003597 -0.009295 -0.007024 -0.003396 0.371341 0.337548 13 H -0.007554 -0.007427 0.018547 -0.002493 0.390506 0.014687 14 H -0.011501 -0.002764 -0.023785 -0.020173 0.405684 -0.008801 15 O 0.033008 0.046213 0.014197 0.007849 -0.003051 -0.000222 16 O 0.044074 -0.012334 -0.015296 -0.001809 0.000866 -0.000158 17 H -0.009340 0.001102 0.002069 -0.000227 -0.000219 0.000027 18 O -0.115792 -0.076346 0.004029 -0.013557 0.000306 0.011691 19 O -0.087212 0.023398 -0.021882 0.001645 0.014612 -0.000052 20 H -0.015542 0.008543 0.006408 0.000750 -0.004161 -0.000490 13 14 15 16 17 18 1 H -0.000811 0.000098 0.001193 -0.001763 0.000948 0.003263 2 C -0.001575 0.001583 0.032396 -0.015683 0.004857 -0.012356 3 H 0.000775 0.000384 0.003958 -0.001782 -0.000236 0.002047 4 H -0.000058 -0.000027 0.014449 0.000969 -0.001502 -0.004278 5 C 0.003337 0.004654 -0.149275 -0.084658 0.002966 0.056604 6 H 0.001809 -0.001024 -0.119441 0.020742 0.014452 0.061163 7 C -0.007554 -0.011501 0.033008 0.044074 -0.009340 -0.115792 8 H -0.007427 -0.002764 0.046213 -0.012334 0.001102 -0.076346 9 C 0.018547 -0.023785 0.014197 -0.015296 0.002069 0.004029 10 H -0.002493 -0.020173 0.007849 -0.001809 -0.000227 -0.013557 11 C 0.390506 0.405684 -0.003051 0.000866 -0.000219 0.000306 12 H 0.014687 -0.008801 -0.000222 -0.000158 0.000027 0.011691 13 H 0.365771 -0.016449 -0.000454 0.000002 0.000004 -0.009964 14 H -0.016449 0.404942 -0.000551 0.000240 -0.000025 0.003304 15 O -0.000454 -0.000551 8.793913 -0.160187 0.004594 0.004031 16 O 0.000002 0.000240 -0.160187 8.423087 0.117012 -0.021228 17 H 0.000004 -0.000025 0.004594 0.117012 0.745764 0.004212 18 O -0.009964 0.003304 0.004031 -0.021228 0.004212 8.754712 19 O 0.000969 -0.000687 -0.014617 -0.022588 0.002194 -0.211130 20 H -0.000704 0.000034 0.000067 -0.012040 -0.005923 0.018564 19 20 1 H -0.000882 -0.000327 2 C 0.001720 0.000105 3 H 0.000555 -0.000939 4 H 0.000366 0.000435 5 C -0.001898 0.013582 6 H -0.005159 -0.002810 7 C -0.087212 -0.015542 8 H 0.023398 0.008543 9 C -0.021882 0.006408 10 H 0.001645 0.000750 11 C 0.014612 -0.004161 12 H -0.000052 -0.000490 13 H 0.000969 -0.000704 14 H -0.000687 0.000034 15 O -0.014617 0.000067 16 O -0.022588 -0.012040 17 H 0.002194 -0.005923 18 O -0.211130 0.018564 19 O 8.593954 0.164197 20 H 0.164197 0.548401 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000222 0.007404 -0.000570 -0.000945 -0.001865 -0.001810 2 C 0.007404 0.031763 0.003110 -0.005323 -0.013408 0.000760 3 H -0.000570 0.003110 -0.002586 0.001083 -0.001323 -0.001100 4 H -0.000945 -0.005323 0.001083 0.003454 -0.000274 0.001243 5 C -0.001865 -0.013408 -0.001323 -0.000274 0.013721 0.001223 6 H -0.001810 0.000760 -0.001100 0.001243 0.001223 -0.006757 7 C 0.002917 0.010857 -0.000579 -0.001949 0.000602 -0.002515 8 H 0.001005 0.005146 -0.000123 -0.000752 0.000233 0.001382 9 C -0.007219 -0.013870 0.000691 0.006152 -0.014878 0.004606 10 H -0.001738 -0.006240 -0.000359 0.000111 0.009112 0.001417 11 C 0.000690 0.000757 -0.000319 -0.000343 -0.002379 -0.001608 12 H -0.000366 -0.000257 -0.000020 0.000026 -0.000357 0.000020 13 H -0.000174 -0.000588 -0.000082 0.000011 0.000302 0.000001 14 H 0.000542 0.000595 0.000026 -0.000047 -0.000226 -0.000164 15 O -0.000717 -0.002369 -0.000037 0.000665 0.003229 0.000735 16 O -0.000012 0.000320 0.000088 0.000168 -0.001262 0.000145 17 H 0.000065 0.000148 0.000027 -0.000092 0.000084 0.000038 18 O -0.000650 -0.001946 -0.000187 0.000150 0.007586 -0.000919 19 O 0.000328 0.001393 0.000144 -0.000059 -0.002548 0.000046 20 H 0.000019 -0.000129 0.000013 -0.000038 0.000399 0.000188 7 8 9 10 11 12 1 H 0.002917 0.001005 -0.007219 -0.001738 0.000690 -0.000366 2 C 0.010857 0.005146 -0.013870 -0.006240 0.000757 -0.000257 3 H -0.000579 -0.000123 0.000691 -0.000359 -0.000319 -0.000020 4 H -0.001949 -0.000752 0.006152 0.000111 -0.000343 0.000026 5 C 0.000602 0.000233 -0.014878 0.009112 -0.002379 -0.000357 6 H -0.002515 0.001382 0.004606 0.001417 -0.001608 0.000020 7 C -0.060075 0.030146 -0.058999 0.010539 0.025033 -0.000603 8 H 0.030146 0.038574 -0.047430 -0.000411 0.006341 -0.000307 9 C -0.058999 -0.047430 1.361552 -0.054902 -0.090177 -0.005841 10 H 0.010539 -0.000411 -0.054902 -0.078086 0.007870 0.001098 11 C 0.025033 0.006341 -0.090177 0.007870 -0.027729 0.016616 12 H -0.000603 -0.000307 -0.005841 0.001098 0.016616 0.038021 13 H 0.001234 0.001063 -0.009070 0.001460 0.001300 0.001567 14 H 0.002915 0.000195 -0.000444 -0.000977 0.005950 -0.005473 15 O -0.002110 -0.003672 0.002614 -0.000192 -0.000059 0.000086 16 O -0.000081 -0.000391 0.000808 -0.000020 -0.000044 -0.000004 17 H 0.000131 0.000102 -0.000136 -0.000055 0.000005 -0.000002 18 O -0.016587 -0.017658 0.001537 -0.000011 0.002760 -0.000028 19 O 0.004562 0.004634 0.000584 -0.000420 -0.000039 -0.000304 20 H -0.000653 -0.000658 -0.000189 -0.000013 0.000135 -0.000018 13 14 15 16 17 18 1 H -0.000174 0.000542 -0.000717 -0.000012 0.000065 -0.000650 2 C -0.000588 0.000595 -0.002369 0.000320 0.000148 -0.001946 3 H -0.000082 0.000026 -0.000037 0.000088 0.000027 -0.000187 4 H 0.000011 -0.000047 0.000665 0.000168 -0.000092 0.000150 5 C 0.000302 -0.000226 0.003229 -0.001262 0.000084 0.007586 6 H 0.000001 -0.000164 0.000735 0.000145 0.000038 -0.000919 7 C 0.001234 0.002915 -0.002110 -0.000081 0.000131 -0.016587 8 H 0.001063 0.000195 -0.003672 -0.000391 0.000102 -0.017658 9 C -0.009070 -0.000444 0.002614 0.000808 -0.000136 0.001537 10 H 0.001460 -0.000977 -0.000192 -0.000020 -0.000055 -0.000011 11 C 0.001300 0.005950 -0.000059 -0.000044 0.000005 0.002760 12 H 0.001567 -0.005473 0.000086 -0.000004 -0.000002 -0.000028 13 H 0.000419 0.002986 0.000026 0.000010 -0.000002 0.001322 14 H 0.002986 0.008120 -0.000050 -0.000006 0.000003 -0.000404 15 O 0.000026 -0.000050 0.001706 -0.000590 -0.000157 0.001995 16 O 0.000010 -0.000006 -0.000590 0.001618 -0.000551 -0.000507 17 H -0.000002 0.000003 -0.000157 -0.000551 0.000380 0.000098 18 O 0.001322 -0.000404 0.001995 -0.000507 0.000098 0.067936 19 O -0.000238 0.000144 -0.001521 0.000517 0.000007 -0.007882 20 H 0.000009 0.000012 0.000279 -0.000238 -0.000019 0.001056 19 20 1 H 0.000328 0.000019 2 C 0.001393 -0.000129 3 H 0.000144 0.000013 4 H -0.000059 -0.000038 5 C -0.002548 0.000399 6 H 0.000046 0.000188 7 C 0.004562 -0.000653 8 H 0.004634 -0.000658 9 C 0.000584 -0.000189 10 H -0.000420 -0.000013 11 C -0.000039 0.000135 12 H -0.000304 -0.000018 13 H -0.000238 0.000009 14 H 0.000144 0.000012 15 O -0.001521 0.000279 16 O 0.000517 -0.000238 17 H 0.000007 -0.000019 18 O -0.007882 0.001056 19 O 0.022245 0.000242 20 H 0.000242 -0.000300 Mulliken charges and spin densities: 1 2 1 H 0.342876 -0.003318 2 C -1.040224 0.018126 3 H 0.241018 -0.002100 4 H 0.232014 0.003244 5 C 0.545258 -0.002029 6 H 0.306644 -0.003068 7 C 0.674023 -0.055212 8 H 0.337030 0.017421 9 C -0.629297 1.075390 10 H 0.413749 -0.111819 11 C -0.972947 -0.055240 12 H 0.297108 0.043854 13 H 0.251081 0.001554 14 H 0.264862 0.013700 15 O -0.508071 -0.000138 16 O -0.257467 -0.000032 17 H 0.117271 0.000073 18 O -0.459274 0.037662 19 O -0.437506 0.021834 20 H 0.281849 0.000097 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.224316 0.015952 5 C 0.851903 -0.005098 7 C 1.011053 -0.037791 9 C -0.215547 0.963571 11 C -0.159896 0.003868 15 O -0.508071 -0.000138 16 O -0.140196 0.000042 18 O -0.459274 0.037662 19 O -0.155656 0.021931 Electronic spatial extent (au): = 1378.5637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0583 Y= 2.9627 Z= -0.7369 Tot= 3.2312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6025 YY= -58.4463 ZZ= -55.3769 XY= 2.4092 XZ= 2.3098 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8728 YY= -5.9711 ZZ= -2.9017 XY= 2.4092 XZ= 2.3098 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.7464 YYY= 0.2486 ZZZ= 0.5436 XYY= -11.9111 XXY= -12.0656 XXZ= -9.7102 XZZ= -4.9982 YZZ= -0.5786 YYZ= -3.1474 XYZ= -0.4910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.3700 YYYY= -623.6282 ZZZZ= -132.0401 XXXY= 25.1393 XXXZ= 29.1070 YYYX= 8.2139 YYYZ= 3.5811 ZZZX= 5.2323 ZZZY= -0.8980 XXYY= -259.2585 XXZZ= -188.8197 YYZZ= -125.3928 XXYZ= -5.0765 YYXZ= -2.0211 ZZXY= 2.3290 N-N= 5.072037808994D+02 E-N=-2.181945637725D+03 KE= 4.949928011767D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00127 5.69181 2.03098 1.89858 2 C(13) 0.00668 7.51498 2.68153 2.50673 3 H(1) -0.00004 -0.18138 -0.06472 -0.06050 4 H(1) 0.00087 3.88001 1.38448 1.29423 5 C(13) -0.00016 -0.17493 -0.06242 -0.05835 6 H(1) 0.00000 -0.01123 -0.00401 -0.00375 7 C(13) -0.01598 -17.96510 -6.41039 -5.99251 8 H(1) 0.00894 39.95803 14.25802 13.32856 9 C(13) 0.03899 43.83435 15.64119 14.62157 10 H(1) -0.01282 -57.28534 -20.44083 -19.10833 11 C(13) -0.02596 -29.18356 -10.41342 -9.73459 12 H(1) 0.02970 132.77491 47.37739 44.28894 13 H(1) 0.00997 44.55901 15.89976 14.86329 14 H(1) 0.00474 21.17886 7.55714 7.06451 15 O(17) -0.00006 0.03739 0.01334 0.01247 16 O(17) 0.00005 -0.02899 -0.01035 -0.00967 17 H(1) 0.00001 0.02615 0.00933 0.00872 18 O(17) 0.11288 -68.42576 -24.41601 -22.82438 19 O(17) 0.00124 -0.75204 -0.26835 -0.25085 20 H(1) -0.00010 -0.44823 -0.15994 -0.14951 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002968 0.006863 -0.009831 2 Atom 0.013151 -0.005935 -0.007216 3 Atom 0.001575 -0.001618 0.000043 4 Atom 0.002227 0.000126 -0.002352 5 Atom 0.013544 -0.008108 -0.005435 6 Atom 0.008506 -0.004849 -0.003657 7 Atom 0.008332 -0.004969 -0.003362 8 Atom 0.000260 -0.005057 0.004797 9 Atom -0.548953 0.505910 0.043043 10 Atom -0.073446 0.021529 0.051917 11 Atom 0.001006 0.007834 -0.008839 12 Atom 0.003281 0.005828 -0.009110 13 Atom 0.001515 -0.004923 0.003408 14 Atom 0.017019 -0.009394 -0.007624 15 Atom 0.001710 0.001493 -0.003203 16 Atom 0.003031 -0.002471 -0.000560 17 Atom 0.001945 -0.000924 -0.001021 18 Atom -0.075656 0.050839 0.024816 19 Atom -0.009439 0.042590 -0.033151 20 Atom 0.004299 -0.000925 -0.003374 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009955 -0.002531 0.001396 2 Atom -0.005381 -0.009054 0.001514 3 Atom -0.003713 -0.004211 0.002505 4 Atom -0.003593 -0.000198 -0.000145 5 Atom -0.002099 0.000390 0.001144 6 Atom -0.002829 0.005125 -0.000281 7 Atom 0.002153 -0.010581 -0.005167 8 Atom 0.006067 -0.012961 -0.004793 9 Atom 0.067890 0.050399 0.791036 10 Atom 0.001837 0.004245 -0.031834 11 Atom -0.010533 0.005616 0.009408 12 Atom -0.011686 0.001544 0.001408 13 Atom -0.005185 0.010959 -0.007578 14 Atom -0.000422 0.000594 0.000524 15 Atom -0.003881 0.003250 -0.002898 16 Atom 0.000685 0.000801 0.000207 17 Atom 0.000362 0.000175 0.000031 18 Atom 0.046727 0.050254 0.112918 19 Atom 0.052895 -0.021587 -0.045104 20 Atom 0.002588 0.000491 -0.002194 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0103 -5.516 -1.968 -1.840 0.2224 0.0497 0.9737 1 H(1) Bbb -0.0050 -2.673 -0.954 -0.892 0.7387 0.6432 -0.2015 Bcc 0.0153 8.188 2.922 2.731 -0.6363 0.7641 0.1063 Baa -0.0107 -1.439 -0.514 -0.480 0.3777 0.1348 0.9161 2 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 0.1624 0.9644 -0.2088 Bcc 0.0179 2.401 0.857 0.801 0.9116 -0.2276 -0.3424 Baa -0.0041 -2.190 -0.782 -0.731 0.6292 0.7554 0.1827 3 H(1) Bbb -0.0032 -1.713 -0.611 -0.571 0.3403 -0.4791 0.8091 Bcc 0.0073 3.904 1.393 1.302 0.6988 -0.4470 -0.5585 Baa -0.0027 -1.450 -0.517 -0.484 0.5085 0.6700 0.5408 4 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 -0.3176 -0.4378 0.8411 Bcc 0.0049 2.625 0.937 0.876 0.8003 -0.5995 -0.0099 Baa -0.0087 -1.171 -0.418 -0.391 0.0942 0.9370 -0.3364 5 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 0.0182 0.3363 0.9416 Bcc 0.0137 1.845 0.658 0.615 0.9954 -0.0948 0.0146 Baa -0.0061 -3.272 -1.168 -1.091 -0.3603 -0.6467 0.6723 6 H(1) Bbb -0.0047 -2.523 -0.900 -0.841 -0.0977 0.7429 0.6623 Bcc 0.0109 5.795 2.068 1.933 0.9277 -0.1730 0.3308 Baa -0.0115 -1.549 -0.553 -0.517 0.3646 0.4986 0.7864 7 C(13) Bbb -0.0040 -0.541 -0.193 -0.180 -0.4307 0.8391 -0.3323 Bcc 0.0156 2.090 0.746 0.697 0.8256 0.2175 -0.5207 Baa -0.0112 -5.993 -2.139 -1.999 0.7755 -0.3584 0.5198 8 H(1) Bbb -0.0069 -3.699 -1.320 -1.234 0.0952 0.8803 0.4649 Bcc 0.0182 9.692 3.458 3.233 -0.6242 -0.3110 0.7167 Baa -0.5533 -74.250 -26.494 -24.767 0.9932 -0.1034 0.0533 9 C(13) Bbb -0.5497 -73.762 -26.320 -24.604 -0.1045 -0.5921 0.7991 Bcc 1.1030 148.012 52.814 49.372 0.0511 0.7992 0.5989 Baa -0.0737 -39.316 -14.029 -13.114 0.9986 -0.0334 -0.0422 10 H(1) Bbb 0.0016 0.877 0.313 0.292 0.0507 0.8457 0.5312 Bcc 0.0720 38.439 13.716 12.822 0.0180 -0.5326 0.8462 Baa -0.0182 -2.441 -0.871 -0.814 -0.4732 -0.4626 0.7497 11 C(13) Bbb 0.0018 0.242 0.086 0.081 0.7238 0.2810 0.6302 Bcc 0.0164 2.198 0.784 0.733 -0.5022 0.8408 0.2018 Baa -0.0105 -5.577 -1.990 -1.860 -0.4021 -0.3614 0.8413 12 H(1) Bbb -0.0059 -3.125 -1.115 -1.043 0.6265 0.5614 0.5406 Bcc 0.0163 8.702 3.105 2.903 -0.6677 0.7445 0.0007 Baa -0.0098 -5.233 -1.867 -1.746 -0.3311 0.6736 0.6608 13 H(1) Bbb -0.0074 -3.947 -1.408 -1.317 0.7193 0.6335 -0.2853 Bcc 0.0172 9.180 3.276 3.062 0.6107 -0.3808 0.6942 Baa -0.0095 -5.095 -1.818 -1.700 0.0213 0.9630 -0.2686 14 H(1) Bbb -0.0075 -3.996 -1.426 -1.333 -0.0187 0.2690 0.9630 Bcc 0.0170 9.091 3.244 3.033 0.9996 -0.0155 0.0238 Baa -0.0050 0.363 0.130 0.121 -0.3180 0.2209 0.9220 15 O(17) Bbb -0.0023 0.164 0.059 0.055 0.6734 0.7372 0.0556 Bcc 0.0073 -0.527 -0.188 -0.176 0.6674 -0.6385 0.3832 Baa -0.0026 0.185 0.066 0.062 -0.1134 0.9919 -0.0572 16 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.2138 0.0319 0.9764 Bcc 0.0033 -0.238 -0.085 -0.079 0.9703 0.1229 0.2084 Baa -0.0010 -0.551 -0.197 -0.184 -0.0396 -0.1507 0.9878 17 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.1306 0.9809 0.1445 Bcc 0.0020 1.067 0.381 0.356 0.9906 0.1233 0.0585 Baa -0.0965 6.981 2.491 2.329 0.9234 0.0012 -0.3838 18 O(17) Bbb -0.0740 5.354 1.910 1.786 -0.2750 0.6995 -0.6595 Bcc 0.1705 -12.335 -4.401 -4.115 0.2676 0.7146 0.6463 Baa -0.0546 3.952 1.410 1.318 -0.1554 0.4841 0.8611 19 O(17) Bbb -0.0402 2.912 1.039 0.971 0.8633 -0.3572 0.3566 Bcc 0.0949 -6.863 -2.449 -2.289 0.4802 0.7988 -0.3624 Baa -0.0050 -2.674 -0.954 -0.892 -0.1976 0.5578 0.8061 20 H(1) Bbb -0.0004 -0.197 -0.070 -0.066 -0.3431 0.7310 -0.5899 Bcc 0.0054 2.871 1.025 0.958 0.9183 0.3931 -0.0470 --------------------------------------------------------------------------------- 1\1\GINC-NODE226\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.50332980 14,2.7461749459,0.0069918181\C,-0.4282498872,2.3080888924,0.3597543601 \H,-0.3921903417,2.2616433785,1.4485878956\H,-1.254221645,2.9524638734 ,0.0653611745\C,-0.6079349005,0.9169361314,-0.2224783841\H,-0.69831359 19,0.9565581084,-1.311446273\C,0.5612854588,-0.0023681594,0.1548326248 \H,0.6296059497,-0.0625835082,1.2469538635\C,1.8425795407,0.4773099158 ,-0.4263155857\H,1.8110053986,1.0673545024,-1.3343143417\C,3.133965890 4,-0.0889312825,0.0279226763\H,3.2882166902,-1.0923983323,-0.386619721 1\H,3.1589619425,-0.1977571477,1.1145294514\H,3.9767272741,0.527711281 9,-0.2819597419\O,-1.8545780036,0.4755909365,0.3083524571\O,-2.3442595 342,-0.5935791442,-0.508336508\H,-3.271884412,-0.3511067732,-0.5751917 165\O,0.3980855959,-1.3442807633,-0.3254321552\O,-0.3471613533,-2.1087 061984,0.6160347937\H,-1.2542858733,-1.9453136574,0.3189263121\\Versio n=EM64L-G09RevD.01\State=2-A\HF=-497.8354207\S2=0.754844\S2-1=0.\S2A=0 .750018\RMSD=8.463e-09\RMSF=3.123e-06\Dipole=-0.409992,1.1668602,-0.29 39673\Quadrupole=6.6230602,-4.4625424,-2.1605177,1.7324146,1.6938884,- 0.3018582\PG=C01 [X(C5H11O4)]\\@ TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 3 days 20 hours 13 minutes 7.8 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 10:02:23 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.5033298014,2.7461749459,0.0069918181 C,0,-0.4282498872,2.3080888924,0.3597543601 H,0,-0.3921903417,2.2616433785,1.4485878956 H,0,-1.254221645,2.9524638734,0.0653611745 C,0,-0.6079349005,0.9169361314,-0.2224783841 H,0,-0.6983135919,0.9565581084,-1.311446273 C,0,0.5612854588,-0.0023681594,0.1548326248 H,0,0.6296059497,-0.0625835082,1.2469538635 C,0,1.8425795407,0.4773099158,-0.4263155857 H,0,1.8110053986,1.0673545024,-1.3343143417 C,0,3.1339658904,-0.0889312825,0.0279226763 H,0,3.2882166902,-1.0923983323,-0.3866197211 H,0,3.1589619425,-0.1977571477,1.1145294514 H,0,3.9767272741,0.5277112819,-0.2819597419 O,0,-1.8545780036,0.4755909365,0.3083524571 O,0,-2.3442595342,-0.5935791442,-0.508336508 H,0,-3.271884412,-0.3511067732,-0.5751917165 O,0,0.3980855959,-1.3442807633,-0.3254321552 O,0,-0.3471613533,-2.1087061984,0.6160347937 H,0,-1.2542858733,-1.9453136574,0.3189263121 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5187 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0934 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5345 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.425 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0959 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4865 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4346 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4814 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.4317 calculate D2E/DX2 analytically ! ! R17 R(16,17) 0.9611 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4234 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9684 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.212 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.887 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2283 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.6913 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.3469 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4198 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 111.0012 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 111.3681 calculate D2E/DX2 analytically ! ! A9 A(2,5,15) 104.1456 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.2433 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 108.0532 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 112.9202 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9936 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.5518 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 113.0419 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.708 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 106.817 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.6065 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 118.5761 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 120.5427 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.3789 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 110.8831 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 111.2872 calculate D2E/DX2 analytically ! ! A24 A(9,11,14) 111.7667 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 106.3589 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 107.5565 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 108.7651 calculate D2E/DX2 analytically ! ! A28 A(5,15,16) 108.5421 calculate D2E/DX2 analytically ! ! A29 A(15,16,17) 100.4503 calculate D2E/DX2 analytically ! ! A30 A(7,18,19) 109.9062 calculate D2E/DX2 analytically ! ! A31 A(18,19,20) 101.3554 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -63.5202 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 58.4371 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,15) -179.5655 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 177.0147 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -61.028 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,15) 60.9694 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 56.8309 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 178.7882 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,15) -59.2144 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 58.6845 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -63.8646 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) 177.2984 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -178.3458 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 59.1052 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) -59.7319 calculate D2E/DX2 analytically ! ! D16 D(15,5,7,8) -58.0821 calculate D2E/DX2 analytically ! ! D17 D(15,5,7,9) 179.3689 calculate D2E/DX2 analytically ! ! D18 D(15,5,7,18) 60.5318 calculate D2E/DX2 analytically ! ! D19 D(2,5,15,16) 160.2845 calculate D2E/DX2 analytically ! ! D20 D(6,5,15,16) 42.193 calculate D2E/DX2 analytically ! ! D21 D(7,5,15,16) -78.7497 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) -26.6019 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) 167.4638 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,10) -148.1625 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,11) 45.9032 calculate D2E/DX2 analytically ! ! D26 D(18,7,9,10) 96.5772 calculate D2E/DX2 analytically ! ! D27 D(18,7,9,11) -69.357 calculate D2E/DX2 analytically ! ! D28 D(5,7,18,19) -86.8311 calculate D2E/DX2 analytically ! ! D29 D(8,7,18,19) 33.039 calculate D2E/DX2 analytically ! ! D30 D(9,7,18,19) 150.9415 calculate D2E/DX2 analytically ! ! D31 D(7,9,11,12) 75.0639 calculate D2E/DX2 analytically ! ! D32 D(7,9,11,13) -43.1121 calculate D2E/DX2 analytically ! ! D33 D(7,9,11,14) -164.9372 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) -90.7585 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 151.0655 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,14) 29.2404 calculate D2E/DX2 analytically ! ! D37 D(5,15,16,17) -137.0652 calculate D2E/DX2 analytically ! ! D38 D(7,18,19,20) 89.0309 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503330 2.746175 0.006992 2 6 0 -0.428250 2.308089 0.359754 3 1 0 -0.392190 2.261643 1.448588 4 1 0 -1.254222 2.952464 0.065361 5 6 0 -0.607935 0.916936 -0.222478 6 1 0 -0.698314 0.956558 -1.311446 7 6 0 0.561285 -0.002368 0.154833 8 1 0 0.629606 -0.062584 1.246954 9 6 0 1.842580 0.477310 -0.426316 10 1 0 1.811005 1.067355 -1.334314 11 6 0 3.133966 -0.088931 0.027923 12 1 0 3.288217 -1.092398 -0.386620 13 1 0 3.158962 -0.197757 1.114529 14 1 0 3.976727 0.527711 -0.281960 15 8 0 -1.854578 0.475591 0.308352 16 8 0 -2.344260 -0.593579 -0.508337 17 1 0 -3.271884 -0.351107 -0.575192 18 8 0 0.398086 -1.344281 -0.325432 19 8 0 -0.347161 -2.108706 0.616035 20 1 0 -1.254286 -1.945314 0.318926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088210 0.000000 3 H 1.764915 1.090420 0.000000 4 H 1.770579 1.088171 1.770211 0.000000 5 C 2.152599 1.518745 2.155747 2.154974 0.000000 6 H 2.526847 2.166214 3.068346 2.487624 1.093430 7 C 2.753126 2.521782 2.776449 3.469165 1.534458 8 H 3.072877 2.743405 2.546911 3.746395 2.156432 9 C 2.670036 3.020981 3.419548 3.994785 2.497968 10 H 2.515463 3.069781 3.744989 3.861133 2.666473 11 C 3.867624 4.306414 4.469594 5.339258 3.882820 12 H 4.758694 5.092397 5.306880 6.099094 4.386840 13 H 4.116523 4.440387 4.332543 5.522756 4.149656 14 H 4.131533 4.794305 5.008868 5.776061 4.601539 15 O 3.287263 2.322736 2.574626 2.560151 1.425021 16 O 4.419082 3.583902 3.973968 3.753896 2.319093 17 H 4.917757 4.003961 4.383467 3.923627 2.971358 18 O 4.105290 3.806851 4.095653 4.620049 2.477050 19 O 4.966300 4.424967 4.449172 5.171213 3.150495 20 H 5.019620 4.333063 4.440476 4.904337 2.983850 6 7 8 9 10 6 H 0.000000 7 C 2.157801 0.000000 8 H 3.057357 1.095912 0.000000 9 C 2.732997 1.486452 2.136029 0.000000 10 H 2.511868 2.218933 3.055390 1.083333 0.000000 11 C 4.192055 2.577263 2.785417 1.481432 2.223266 12 H 4.576675 2.986217 3.285923 2.134345 2.782950 13 H 4.700678 2.776170 2.536425 2.136067 3.068278 14 H 4.806221 3.483822 3.726828 2.139618 2.467593 15 O 2.047443 2.467470 2.709571 3.769445 4.060177 16 O 2.399385 3.038341 3.493834 4.322401 4.550513 17 H 2.979148 3.917620 4.315679 5.183260 5.331423 18 O 2.732796 1.434579 2.041751 2.327001 2.971560 19 O 3.637903 2.339796 2.353455 3.545270 4.306844 20 H 3.374623 2.664257 2.820453 4.001883 4.604930 11 12 13 14 15 11 C 0.000000 12 H 1.096624 0.000000 13 H 1.092329 1.752295 0.000000 14 H 1.089276 1.763450 1.773479 0.000000 15 O 5.028210 5.421247 5.122392 5.861340 0.000000 16 O 5.527495 5.655831 5.751158 6.423660 1.431745 17 H 6.439519 6.604544 6.650899 7.307577 1.863555 18 O 3.030809 2.901732 3.318199 4.038926 2.964475 19 O 4.067384 3.905659 4.024068 5.143258 3.007585 20 H 4.773635 4.675424 4.812868 5.817251 2.494242 16 17 18 19 20 16 O 0.000000 17 H 0.961119 0.000000 18 O 2.849116 3.810178 0.000000 19 O 2.747403 3.614164 1.423411 0.000000 20 H 1.923432 2.722434 1.872637 0.968424 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.482701 2.749567 0.013454 2 6 0 -0.446857 2.304580 0.362895 3 1 0 -0.412308 2.253937 1.451590 4 1 0 -1.276128 2.945270 0.069736 5 6 0 -0.617388 0.914764 -0.225253 6 1 0 -0.706215 0.958264 -1.314200 7 6 0 0.556609 0.000836 0.150282 8 1 0 0.623495 -0.063399 1.242263 9 6 0 1.836005 0.490398 -0.426793 10 1 0 1.802442 1.083920 -1.332451 11 6 0 3.129960 -0.070068 0.027299 12 1 0 3.290799 -1.070922 -0.391038 13 1 0 3.153817 -0.183146 1.113497 14 1 0 3.969579 0.552774 -0.278688 15 8 0 -1.862277 0.463942 0.301718 16 8 0 -2.344311 -0.604775 -0.520098 17 1 0 -3.273238 -0.367497 -0.587514 18 8 0 0.402106 -1.340057 -0.335672 19 8 0 -0.340164 -2.112663 0.601459 20 1 0 -1.247748 -1.953410 0.303506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0882360 1.2673179 0.8617184 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 507.2149791969 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 507.2037808994 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.77D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-p077.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.835420707 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 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 0.88409959D+02 **** Warning!!: The largest beta MO coefficient is 0.87828475D+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= 6.28D+01 1.30D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 7.58D+00 2.37D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.56D-01 7.38D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.38D-03 1.10D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-04 9.40D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-06 8.47D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.03D-08 6.88D-06. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.10D-10 9.41D-07. 6 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-12 7.21D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.58D-14 1.02D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.49D-15 3.41D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 7.63D-15 6.63D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.45D-15 6.10D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.49D-15 3.67D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.68D-15 3.89D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 495 with 63 vectors. Isotropic polarizability for W= 0.000000 84.99 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 -- -19.32997 -19.32654 -19.29978 -19.28565 -10.35103 Alpha occ. eigenvalues -- -10.34031 -10.30573 -10.28963 -10.28147 -1.25237 Alpha occ. eigenvalues -- -1.21701 -1.04294 -1.00167 -0.89144 -0.85590 Alpha occ. eigenvalues -- -0.78448 -0.71273 -0.67661 -0.65350 -0.61805 Alpha occ. eigenvalues -- -0.59875 -0.58163 -0.55051 -0.52313 -0.51519 Alpha occ. eigenvalues -- -0.49682 -0.49177 -0.48944 -0.48299 -0.47028 Alpha occ. eigenvalues -- -0.44838 -0.43593 -0.42596 -0.37110 -0.36354 Alpha occ. eigenvalues -- -0.34219 -0.28908 Alpha virt. eigenvalues -- 0.02697 0.03160 0.03832 0.03957 0.05359 Alpha virt. eigenvalues -- 0.05457 0.05864 0.06242 0.07064 0.07401 Alpha virt. eigenvalues -- 0.07952 0.08886 0.10329 0.10432 0.11567 Alpha virt. eigenvalues -- 0.11634 0.12008 0.12431 0.12521 0.12698 Alpha virt. eigenvalues -- 0.13436 0.13953 0.14684 0.15001 0.15186 Alpha virt. eigenvalues -- 0.15391 0.15958 0.16453 0.17087 0.17326 Alpha virt. eigenvalues -- 0.17762 0.19505 0.19988 0.20323 0.20900 Alpha virt. eigenvalues -- 0.21528 0.21875 0.22362 0.22605 0.22789 Alpha virt. eigenvalues -- 0.23307 0.24044 0.24676 0.25333 0.25679 Alpha virt. eigenvalues -- 0.25957 0.26676 0.27424 0.27570 0.28234 Alpha virt. eigenvalues -- 0.28624 0.29043 0.29836 0.30275 0.30806 Alpha virt. eigenvalues -- 0.31740 0.32488 0.32885 0.33105 0.33399 Alpha virt. eigenvalues -- 0.34116 0.34585 0.35005 0.35165 0.35422 Alpha virt. eigenvalues -- 0.35967 0.37017 0.37120 0.37769 0.38435 Alpha virt. eigenvalues -- 0.38819 0.39547 0.39745 0.40294 0.40434 Alpha virt. eigenvalues -- 0.40490 0.40926 0.41046 0.41481 0.41954 Alpha virt. eigenvalues -- 0.42983 0.43777 0.44008 0.44745 0.45230 Alpha virt. eigenvalues -- 0.45727 0.45810 0.46039 0.46275 0.47005 Alpha virt. eigenvalues -- 0.47933 0.48090 0.48824 0.48954 0.50052 Alpha virt. eigenvalues -- 0.50277 0.50686 0.51082 0.51841 0.52490 Alpha virt. eigenvalues -- 0.52869 0.53809 0.53964 0.54706 0.55648 Alpha virt. eigenvalues -- 0.55760 0.56339 0.56503 0.57696 0.58054 Alpha virt. eigenvalues -- 0.58468 0.59076 0.59882 0.60536 0.61552 Alpha virt. eigenvalues -- 0.62015 0.63660 0.63831 0.64051 0.65240 Alpha virt. eigenvalues -- 0.65874 0.66945 0.67346 0.68114 0.69738 Alpha virt. eigenvalues -- 0.70198 0.70800 0.72186 0.73001 0.73390 Alpha virt. eigenvalues -- 0.74215 0.74972 0.75426 0.76043 0.76814 Alpha virt. eigenvalues -- 0.76956 0.77311 0.77801 0.78344 0.78501 Alpha virt. eigenvalues -- 0.79904 0.80782 0.81938 0.83154 0.83334 Alpha virt. eigenvalues -- 0.83874 0.84148 0.84688 0.85909 0.86606 Alpha virt. eigenvalues -- 0.87010 0.87780 0.88064 0.88416 0.89030 Alpha virt. eigenvalues -- 0.89652 0.90060 0.91551 0.91816 0.92399 Alpha virt. eigenvalues -- 0.92820 0.92852 0.93541 0.94181 0.95336 Alpha virt. eigenvalues -- 0.95805 0.96260 0.96680 0.97679 0.98176 Alpha virt. eigenvalues -- 0.98909 0.99926 1.00482 1.00960 1.01311 Alpha virt. eigenvalues -- 1.01747 1.02527 1.03198 1.03288 1.04740 Alpha virt. eigenvalues -- 1.05402 1.06341 1.06400 1.07261 1.07956 Alpha virt. eigenvalues -- 1.08344 1.09147 1.10112 1.10977 1.11089 Alpha virt. eigenvalues -- 1.11707 1.12402 1.12714 1.13299 1.13836 Alpha virt. eigenvalues -- 1.14892 1.15670 1.15933 1.16686 1.17477 Alpha virt. eigenvalues -- 1.18168 1.19672 1.20435 1.21157 1.22039 Alpha virt. eigenvalues -- 1.22516 1.23422 1.23644 1.24918 1.25350 Alpha virt. eigenvalues -- 1.26757 1.27506 1.27922 1.28328 1.28757 Alpha virt. eigenvalues -- 1.29176 1.29844 1.30912 1.31763 1.33436 Alpha virt. eigenvalues -- 1.34450 1.34700 1.35410 1.35688 1.36068 Alpha virt. eigenvalues -- 1.37719 1.38846 1.40360 1.40746 1.41908 Alpha virt. eigenvalues -- 1.42162 1.43385 1.44414 1.44819 1.45964 Alpha virt. eigenvalues -- 1.46319 1.46671 1.47907 1.48124 1.49586 Alpha virt. eigenvalues -- 1.50445 1.50748 1.51725 1.52523 1.52886 Alpha virt. eigenvalues -- 1.54638 1.55493 1.56065 1.56345 1.57118 Alpha virt. eigenvalues -- 1.57640 1.57849 1.58332 1.59037 1.59762 Alpha virt. eigenvalues -- 1.60864 1.61374 1.62357 1.62818 1.63400 Alpha virt. eigenvalues -- 1.64386 1.64604 1.66040 1.66932 1.67640 Alpha virt. eigenvalues -- 1.68215 1.69067 1.70069 1.70245 1.70862 Alpha virt. eigenvalues -- 1.71936 1.72957 1.74443 1.75332 1.76094 Alpha virt. eigenvalues -- 1.76527 1.77225 1.78013 1.78341 1.79067 Alpha virt. eigenvalues -- 1.80609 1.81387 1.81560 1.83049 1.84144 Alpha virt. eigenvalues -- 1.84649 1.87345 1.87909 1.88226 1.88682 Alpha virt. eigenvalues -- 1.90152 1.90715 1.91437 1.92195 1.92604 Alpha virt. eigenvalues -- 1.94433 1.96080 1.96827 1.98119 1.99811 Alpha virt. eigenvalues -- 2.00419 2.02679 2.03049 2.04285 2.04595 Alpha virt. eigenvalues -- 2.05985 2.06664 2.07049 2.08860 2.10449 Alpha virt. eigenvalues -- 2.11230 2.12702 2.12861 2.13973 2.14815 Alpha virt. eigenvalues -- 2.15416 2.16668 2.18423 2.19947 2.20070 Alpha virt. eigenvalues -- 2.20780 2.21505 2.22491 2.23470 2.25151 Alpha virt. eigenvalues -- 2.25426 2.26273 2.27782 2.29341 2.30735 Alpha virt. eigenvalues -- 2.31181 2.33768 2.34559 2.35403 2.36157 Alpha virt. eigenvalues -- 2.37726 2.38303 2.41236 2.42068 2.43904 Alpha virt. eigenvalues -- 2.46470 2.47461 2.48574 2.49100 2.51178 Alpha virt. eigenvalues -- 2.52379 2.53270 2.56021 2.56494 2.57753 Alpha virt. eigenvalues -- 2.60896 2.63669 2.64740 2.67716 2.68235 Alpha virt. eigenvalues -- 2.69335 2.71014 2.73507 2.74155 2.75479 Alpha virt. eigenvalues -- 2.78082 2.78737 2.80897 2.82869 2.85339 Alpha virt. eigenvalues -- 2.86301 2.87742 2.88776 2.90204 2.93572 Alpha virt. eigenvalues -- 2.94495 2.95602 2.99816 3.00351 3.01467 Alpha virt. eigenvalues -- 3.01985 3.05723 3.07281 3.08980 3.11854 Alpha virt. eigenvalues -- 3.13359 3.15204 3.17055 3.17873 3.19558 Alpha virt. eigenvalues -- 3.20059 3.21750 3.22934 3.23941 3.26004 Alpha virt. eigenvalues -- 3.26809 3.29914 3.30184 3.30837 3.32365 Alpha virt. eigenvalues -- 3.34568 3.35837 3.36502 3.37814 3.40236 Alpha virt. eigenvalues -- 3.42150 3.42242 3.44632 3.45737 3.46176 Alpha virt. eigenvalues -- 3.47048 3.48031 3.48687 3.50598 3.52368 Alpha virt. eigenvalues -- 3.53525 3.54088 3.56101 3.56966 3.58551 Alpha virt. eigenvalues -- 3.61810 3.62922 3.64000 3.65968 3.66482 Alpha virt. eigenvalues -- 3.67813 3.69261 3.71042 3.72272 3.73516 Alpha virt. eigenvalues -- 3.74734 3.75249 3.76048 3.77389 3.79643 Alpha virt. eigenvalues -- 3.80722 3.81123 3.82995 3.83430 3.85371 Alpha virt. eigenvalues -- 3.86255 3.87983 3.89762 3.90743 3.93088 Alpha virt. eigenvalues -- 3.94843 3.96336 3.97265 3.97519 3.99471 Alpha virt. eigenvalues -- 4.00700 4.02064 4.02830 4.04661 4.06742 Alpha virt. eigenvalues -- 4.07528 4.09190 4.10631 4.11318 4.12540 Alpha virt. eigenvalues -- 4.14709 4.15966 4.16582 4.17645 4.18289 Alpha virt. eigenvalues -- 4.20043 4.20719 4.21864 4.22905 4.24492 Alpha virt. eigenvalues -- 4.25648 4.27495 4.28146 4.30441 4.32985 Alpha virt. eigenvalues -- 4.33571 4.34872 4.37987 4.38686 4.40324 Alpha virt. eigenvalues -- 4.41767 4.42731 4.44121 4.45614 4.46850 Alpha virt. eigenvalues -- 4.48636 4.49617 4.51498 4.52504 4.54459 Alpha virt. eigenvalues -- 4.56938 4.57481 4.58908 4.60589 4.61005 Alpha virt. eigenvalues -- 4.62585 4.66114 4.66273 4.68749 4.70125 Alpha virt. eigenvalues -- 4.71106 4.72735 4.73697 4.74700 4.76523 Alpha virt. eigenvalues -- 4.77523 4.79896 4.80905 4.81674 4.83337 Alpha virt. eigenvalues -- 4.85939 4.87401 4.89011 4.90291 4.90980 Alpha virt. eigenvalues -- 4.95843 4.96057 4.98057 4.99416 5.00299 Alpha virt. eigenvalues -- 5.01522 5.03203 5.04847 5.07247 5.09159 Alpha virt. eigenvalues -- 5.09756 5.12493 5.12892 5.14089 5.15891 Alpha virt. eigenvalues -- 5.18173 5.19127 5.20270 5.21633 5.23266 Alpha virt. eigenvalues -- 5.24788 5.25936 5.26825 5.29894 5.30543 Alpha virt. eigenvalues -- 5.32848 5.34511 5.36709 5.37468 5.41944 Alpha virt. eigenvalues -- 5.42998 5.45184 5.49556 5.51491 5.52838 Alpha virt. eigenvalues -- 5.58580 5.60633 5.61668 5.64086 5.69377 Alpha virt. eigenvalues -- 5.72616 5.75821 5.78280 5.83412 5.84410 Alpha virt. eigenvalues -- 5.87940 5.90572 5.95774 5.97330 5.98781 Alpha virt. eigenvalues -- 6.00203 6.03197 6.03916 6.10745 6.15930 Alpha virt. eigenvalues -- 6.17601 6.27204 6.30059 6.32401 6.33768 Alpha virt. eigenvalues -- 6.36404 6.37993 6.45959 6.49377 6.51549 Alpha virt. eigenvalues -- 6.52140 6.53138 6.54174 6.56929 6.58544 Alpha virt. eigenvalues -- 6.61478 6.62996 6.66008 6.71148 6.75204 Alpha virt. eigenvalues -- 6.76939 6.78580 6.84041 6.85458 6.88276 Alpha virt. eigenvalues -- 6.92474 6.93555 6.95422 6.98025 7.00371 Alpha virt. eigenvalues -- 7.01736 7.02165 7.05315 7.06554 7.08198 Alpha virt. eigenvalues -- 7.11304 7.11706 7.15473 7.21722 7.23621 Alpha virt. eigenvalues -- 7.26741 7.28700 7.33963 7.43255 7.46200 Alpha virt. eigenvalues -- 7.55656 7.60702 7.66683 7.77932 7.79438 Alpha virt. eigenvalues -- 7.84430 7.94046 8.20433 8.25412 8.34230 Alpha virt. eigenvalues -- 8.42240 14.93092 15.04481 15.56470 15.81404 Alpha virt. eigenvalues -- 16.50926 17.09992 17.71257 18.32160 19.39663 Beta occ. eigenvalues -- -19.32997 -19.32653 -19.29839 -19.28524 -10.35099 Beta occ. eigenvalues -- -10.34108 -10.29469 -10.28947 -10.28214 -1.25226 Beta occ. eigenvalues -- -1.21456 -1.04256 -0.99760 -0.87998 -0.84766 Beta occ. eigenvalues -- -0.78204 -0.70621 -0.66309 -0.65260 -0.61413 Beta occ. eigenvalues -- -0.59534 -0.57972 -0.54579 -0.51718 -0.51294 Beta occ. eigenvalues -- -0.49098 -0.48708 -0.48479 -0.47901 -0.46711 Beta occ. eigenvalues -- -0.44651 -0.43338 -0.42282 -0.37031 -0.36028 Beta occ. eigenvalues -- -0.34068 Beta virt. eigenvalues -- 0.00010 0.02749 0.03299 0.03988 0.04125 Beta virt. eigenvalues -- 0.05610 0.05642 0.06123 0.06385 0.07202 Beta virt. eigenvalues -- 0.07533 0.08092 0.08983 0.10431 0.10540 Beta virt. eigenvalues -- 0.11711 0.11808 0.12090 0.12541 0.12735 Beta virt. eigenvalues -- 0.13097 0.13698 0.14082 0.14831 0.15109 Beta virt. eigenvalues -- 0.15339 0.15622 0.16044 0.16581 0.17218 Beta virt. eigenvalues -- 0.17751 0.17997 0.19606 0.20156 0.20409 Beta virt. eigenvalues -- 0.21039 0.21716 0.21973 0.22656 0.22713 Beta virt. eigenvalues -- 0.22920 0.23575 0.24349 0.24782 0.25406 Beta virt. eigenvalues -- 0.25743 0.26016 0.26817 0.27531 0.27687 Beta virt. eigenvalues -- 0.28316 0.28768 0.29342 0.29952 0.30567 Beta virt. eigenvalues -- 0.30974 0.31902 0.32674 0.32970 0.33180 Beta virt. eigenvalues -- 0.33513 0.34298 0.34714 0.35169 0.35282 Beta virt. eigenvalues -- 0.35661 0.36132 0.37134 0.37512 0.37799 Beta virt. eigenvalues -- 0.38502 0.38958 0.39742 0.39827 0.40422 Beta virt. eigenvalues -- 0.40560 0.40575 0.41079 0.41162 0.41544 Beta virt. eigenvalues -- 0.42087 0.43466 0.43927 0.44146 0.44911 Beta virt. eigenvalues -- 0.45262 0.45794 0.45879 0.46205 0.46434 Beta virt. eigenvalues -- 0.47157 0.48011 0.48275 0.48806 0.49098 Beta virt. eigenvalues -- 0.50171 0.50439 0.50756 0.51171 0.51978 Beta virt. eigenvalues -- 0.52516 0.52916 0.53856 0.53966 0.54697 Beta virt. eigenvalues -- 0.55713 0.55897 0.56375 0.56627 0.57919 Beta virt. eigenvalues -- 0.58093 0.58604 0.59232 0.60014 0.60530 Beta virt. eigenvalues -- 0.61593 0.62149 0.63652 0.63938 0.64229 Beta virt. eigenvalues -- 0.65311 0.65862 0.67027 0.67429 0.68265 Beta virt. eigenvalues -- 0.69922 0.70270 0.70839 0.72227 0.73047 Beta virt. eigenvalues -- 0.73421 0.74337 0.75020 0.75519 0.76016 Beta virt. eigenvalues -- 0.76882 0.77179 0.77401 0.77791 0.78466 Beta virt. eigenvalues -- 0.78520 0.79958 0.80790 0.82025 0.83181 Beta virt. eigenvalues -- 0.83442 0.83966 0.84281 0.84788 0.85928 Beta virt. eigenvalues -- 0.86647 0.87104 0.87801 0.88161 0.88442 Beta virt. eigenvalues -- 0.89218 0.89658 0.90183 0.91602 0.92003 Beta virt. eigenvalues -- 0.92441 0.92822 0.92972 0.93673 0.94312 Beta virt. eigenvalues -- 0.95388 0.95868 0.96343 0.96799 0.97694 Beta virt. eigenvalues -- 0.98339 0.98907 1.00001 1.00483 1.00966 Beta virt. eigenvalues -- 1.01332 1.01982 1.02490 1.03257 1.03470 Beta virt. eigenvalues -- 1.04729 1.05412 1.06420 1.06487 1.07263 Beta virt. eigenvalues -- 1.07960 1.08426 1.09142 1.10160 1.11050 Beta virt. eigenvalues -- 1.11169 1.11746 1.12401 1.12756 1.13349 Beta virt. eigenvalues -- 1.13898 1.14892 1.15860 1.16018 1.16594 Beta virt. eigenvalues -- 1.17585 1.18198 1.19757 1.20436 1.21282 Beta virt. eigenvalues -- 1.22046 1.22529 1.23387 1.23723 1.24953 Beta virt. eigenvalues -- 1.25385 1.26824 1.27567 1.27965 1.28380 Beta virt. eigenvalues -- 1.28775 1.29179 1.29917 1.30991 1.31774 Beta virt. eigenvalues -- 1.33479 1.34481 1.34748 1.35394 1.35699 Beta virt. eigenvalues -- 1.36055 1.37701 1.38873 1.40352 1.40849 Beta virt. eigenvalues -- 1.41906 1.42353 1.43488 1.44513 1.44862 Beta virt. eigenvalues -- 1.46005 1.46360 1.46771 1.47943 1.48316 Beta virt. eigenvalues -- 1.49575 1.50627 1.50824 1.52155 1.52593 Beta virt. eigenvalues -- 1.52977 1.54740 1.55601 1.56133 1.56484 Beta virt. eigenvalues -- 1.57181 1.57718 1.57926 1.58396 1.59138 Beta virt. eigenvalues -- 1.60071 1.60976 1.61495 1.62404 1.62833 Beta virt. eigenvalues -- 1.63516 1.64612 1.64801 1.66252 1.66967 Beta virt. eigenvalues -- 1.67810 1.68370 1.69202 1.70103 1.70452 Beta virt. eigenvalues -- 1.70889 1.72086 1.73150 1.74522 1.75375 Beta virt. eigenvalues -- 1.76328 1.76594 1.77324 1.78249 1.78437 Beta virt. eigenvalues -- 1.79577 1.80858 1.81496 1.81693 1.83126 Beta virt. eigenvalues -- 1.84389 1.84756 1.87558 1.88059 1.88553 Beta virt. eigenvalues -- 1.88787 1.90244 1.90889 1.91578 1.92337 Beta virt. eigenvalues -- 1.92757 1.94622 1.96305 1.96964 1.98239 Beta virt. eigenvalues -- 2.00050 2.00525 2.02953 2.03241 2.04392 Beta virt. eigenvalues -- 2.04662 2.06103 2.06724 2.07214 2.08884 Beta virt. eigenvalues -- 2.10656 2.11486 2.12797 2.12948 2.14055 Beta virt. eigenvalues -- 2.15000 2.15970 2.16841 2.18699 2.20077 Beta virt. eigenvalues -- 2.20262 2.20940 2.21813 2.22638 2.23618 Beta virt. eigenvalues -- 2.25217 2.25608 2.26369 2.27928 2.29464 Beta virt. eigenvalues -- 2.30903 2.31278 2.33908 2.34769 2.35690 Beta virt. eigenvalues -- 2.36304 2.37804 2.38392 2.41453 2.42154 Beta virt. eigenvalues -- 2.43971 2.46709 2.47591 2.48621 2.49483 Beta virt. eigenvalues -- 2.51278 2.52425 2.53498 2.56092 2.56608 Beta virt. eigenvalues -- 2.57904 2.61275 2.63873 2.64849 2.67875 Beta virt. eigenvalues -- 2.68329 2.69476 2.71133 2.73603 2.74277 Beta virt. eigenvalues -- 2.75591 2.78240 2.78833 2.81265 2.83181 Beta virt. eigenvalues -- 2.85500 2.86415 2.87978 2.88942 2.90611 Beta virt. eigenvalues -- 2.93650 2.94626 2.95969 3.00049 3.00815 Beta virt. eigenvalues -- 3.01867 3.02256 3.06024 3.07500 3.09220 Beta virt. eigenvalues -- 3.12252 3.13858 3.15770 3.17688 3.18206 Beta virt. eigenvalues -- 3.20022 3.20407 3.22273 3.23310 3.24343 Beta virt. eigenvalues -- 3.26744 3.27118 3.30270 3.30571 3.31022 Beta virt. eigenvalues -- 3.32448 3.35022 3.36427 3.36945 3.38108 Beta virt. eigenvalues -- 3.40743 3.42634 3.42825 3.44799 3.45889 Beta virt. eigenvalues -- 3.46547 3.47455 3.48468 3.49321 3.50914 Beta virt. eigenvalues -- 3.52721 3.53763 3.54879 3.56525 3.57474 Beta virt. eigenvalues -- 3.59104 3.62343 3.63642 3.64411 3.66376 Beta virt. eigenvalues -- 3.66656 3.68089 3.70047 3.71404 3.73151 Beta virt. eigenvalues -- 3.73958 3.75177 3.75820 3.76376 3.78382 Beta virt. eigenvalues -- 3.80204 3.81118 3.81899 3.83649 3.84319 Beta virt. eigenvalues -- 3.85798 3.86614 3.88554 3.90293 3.91043 Beta virt. eigenvalues -- 3.93329 3.95437 3.96596 3.97627 3.98028 Beta virt. eigenvalues -- 3.99696 4.00993 4.02318 4.03487 4.05064 Beta virt. eigenvalues -- 4.06968 4.07664 4.09457 4.10881 4.11801 Beta virt. eigenvalues -- 4.12842 4.15041 4.16092 4.16872 4.18137 Beta virt. eigenvalues -- 4.18641 4.20414 4.20901 4.22395 4.23137 Beta virt. eigenvalues -- 4.24926 4.26067 4.27848 4.28637 4.30662 Beta virt. eigenvalues -- 4.33198 4.33762 4.35073 4.38623 4.39099 Beta virt. eigenvalues -- 4.40513 4.41962 4.42809 4.44473 4.45900 Beta virt. eigenvalues -- 4.47243 4.48934 4.49986 4.51915 4.52755 Beta virt. eigenvalues -- 4.54751 4.57316 4.57645 4.59299 4.60821 Beta virt. eigenvalues -- 4.61180 4.63087 4.66307 4.66455 4.68885 Beta virt. eigenvalues -- 4.70458 4.71604 4.73043 4.74007 4.74881 Beta virt. eigenvalues -- 4.76733 4.77738 4.80076 4.81056 4.81864 Beta virt. eigenvalues -- 4.83506 4.86213 4.87563 4.89320 4.90491 Beta virt. eigenvalues -- 4.91184 4.96105 4.96469 4.98408 4.99817 Beta virt. eigenvalues -- 5.00407 5.01970 5.03441 5.05050 5.07429 Beta virt. eigenvalues -- 5.09486 5.10203 5.12899 5.13136 5.14385 Beta virt. eigenvalues -- 5.16059 5.18350 5.19436 5.20442 5.21778 Beta virt. eigenvalues -- 5.23361 5.24926 5.26267 5.27042 5.30151 Beta virt. eigenvalues -- 5.30704 5.33199 5.34619 5.36941 5.37664 Beta virt. eigenvalues -- 5.42162 5.43179 5.45360 5.49943 5.51923 Beta virt. eigenvalues -- 5.52904 5.58856 5.60720 5.61799 5.64318 Beta virt. eigenvalues -- 5.69443 5.72776 5.76004 5.78804 5.83660 Beta virt. eigenvalues -- 5.84479 5.88314 5.90849 5.95823 5.97556 Beta virt. eigenvalues -- 5.99024 6.00466 6.03538 6.04089 6.10890 Beta virt. eigenvalues -- 6.15958 6.17700 6.27273 6.30270 6.32632 Beta virt. eigenvalues -- 6.33869 6.36518 6.38089 6.46061 6.49530 Beta virt. eigenvalues -- 6.51592 6.52277 6.53177 6.54269 6.57006 Beta virt. eigenvalues -- 6.58617 6.61541 6.63048 6.66107 6.71232 Beta virt. eigenvalues -- 6.75246 6.77093 6.78696 6.84132 6.85489 Beta virt. eigenvalues -- 6.88334 6.92498 6.93587 6.95452 6.98064 Beta virt. eigenvalues -- 7.00482 7.01845 7.02264 7.05344 7.06573 Beta virt. eigenvalues -- 7.08429 7.11417 7.11740 7.15550 7.21851 Beta virt. eigenvalues -- 7.23693 7.26798 7.28812 7.34057 7.43414 Beta virt. eigenvalues -- 7.46489 7.55668 7.60735 7.66793 7.78084 Beta virt. eigenvalues -- 7.79504 7.84655 7.94053 8.20453 8.25556 Beta virt. eigenvalues -- 8.34276 8.42334 14.93475 15.04493 15.56521 Beta virt. eigenvalues -- 15.81420 16.52335 17.10046 17.71272 18.32233 Beta virt. eigenvalues -- 19.40003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.355889 0.314341 -0.005435 -0.028519 0.005974 0.017704 2 C 0.314341 6.145937 0.416121 0.460580 -0.247378 -0.154498 3 H -0.005435 0.416121 0.409089 -0.003441 -0.010491 -0.002030 4 H -0.028519 0.460580 -0.003441 0.419410 -0.059579 -0.044197 5 C 0.005974 -0.247378 -0.010491 -0.059579 5.755525 0.365232 6 H 0.017704 -0.154498 -0.002030 -0.044197 0.365232 0.685616 7 C -0.001142 0.120494 -0.020573 0.014701 -0.107255 -0.132259 8 H 0.021928 -0.019103 -0.031191 -0.007893 -0.171037 0.009091 9 C -0.032503 0.010475 -0.001730 0.012011 0.141370 -0.035524 10 H 0.007577 -0.012189 -0.000087 -0.002640 -0.045816 -0.002550 11 C 0.000125 -0.003643 0.003971 -0.002712 -0.019358 0.016080 12 H -0.000533 -0.001960 0.000017 -0.000091 0.002246 0.000956 13 H -0.000811 -0.001575 0.000775 -0.000058 0.003336 0.001809 14 H 0.000098 0.001583 0.000384 -0.000027 0.004654 -0.001024 15 O 0.001193 0.032396 0.003958 0.014449 -0.149275 -0.119441 16 O -0.001763 -0.015683 -0.001782 0.000969 -0.084658 0.020742 17 H 0.000948 0.004857 -0.000236 -0.001502 0.002966 0.014452 18 O 0.003263 -0.012357 0.002047 -0.004278 0.056604 0.061163 19 O -0.000882 0.001720 0.000555 0.000366 -0.001898 -0.005159 20 H -0.000327 0.000105 -0.000939 0.000435 0.013582 -0.002810 7 8 9 10 11 12 1 H -0.001142 0.021928 -0.032503 0.007577 0.000125 -0.000533 2 C 0.120494 -0.019103 0.010475 -0.012189 -0.003643 -0.001960 3 H -0.020573 -0.031191 -0.001730 -0.000087 0.003971 0.000017 4 H 0.014701 -0.007893 0.012011 -0.002640 -0.002712 -0.000091 5 C -0.107255 -0.171037 0.141370 -0.045816 -0.019358 0.002246 6 H -0.132259 0.009091 -0.035524 -0.002550 0.016080 0.000956 7 C 5.598560 0.403367 -0.376577 -0.014648 0.014764 -0.003597 8 H 0.403367 0.723667 -0.265145 0.038136 -0.009939 -0.009295 9 C -0.376577 -0.265145 7.146927 0.153328 -0.100598 -0.007024 10 H -0.014648 0.038136 0.153328 0.558295 -0.061746 -0.003396 11 C 0.014764 -0.009939 -0.100598 -0.061746 5.960117 0.371341 12 H -0.003597 -0.009295 -0.007024 -0.003396 0.371341 0.337548 13 H -0.007554 -0.007427 0.018547 -0.002493 0.390506 0.014687 14 H -0.011501 -0.002764 -0.023785 -0.020173 0.405684 -0.008801 15 O 0.033008 0.046213 0.014197 0.007849 -0.003051 -0.000222 16 O 0.044074 -0.012334 -0.015296 -0.001809 0.000866 -0.000158 17 H -0.009340 0.001102 0.002069 -0.000227 -0.000219 0.000027 18 O -0.115792 -0.076346 0.004029 -0.013558 0.000306 0.011691 19 O -0.087212 0.023398 -0.021882 0.001645 0.014612 -0.000052 20 H -0.015542 0.008543 0.006408 0.000750 -0.004161 -0.000490 13 14 15 16 17 18 1 H -0.000811 0.000098 0.001193 -0.001763 0.000948 0.003263 2 C -0.001575 0.001583 0.032396 -0.015683 0.004857 -0.012357 3 H 0.000775 0.000384 0.003958 -0.001782 -0.000236 0.002047 4 H -0.000058 -0.000027 0.014449 0.000969 -0.001502 -0.004278 5 C 0.003336 0.004654 -0.149275 -0.084658 0.002966 0.056604 6 H 0.001809 -0.001024 -0.119441 0.020742 0.014452 0.061163 7 C -0.007554 -0.011501 0.033008 0.044074 -0.009340 -0.115792 8 H -0.007427 -0.002764 0.046213 -0.012334 0.001102 -0.076346 9 C 0.018547 -0.023785 0.014197 -0.015296 0.002069 0.004029 10 H -0.002493 -0.020173 0.007849 -0.001809 -0.000227 -0.013558 11 C 0.390506 0.405684 -0.003051 0.000866 -0.000219 0.000306 12 H 0.014687 -0.008801 -0.000222 -0.000158 0.000027 0.011691 13 H 0.365771 -0.016449 -0.000454 0.000002 0.000004 -0.009964 14 H -0.016449 0.404942 -0.000551 0.000240 -0.000025 0.003304 15 O -0.000454 -0.000551 8.793913 -0.160187 0.004594 0.004031 16 O 0.000002 0.000240 -0.160187 8.423086 0.117013 -0.021228 17 H 0.000004 -0.000025 0.004594 0.117013 0.745764 0.004212 18 O -0.009964 0.003304 0.004031 -0.021228 0.004212 8.754711 19 O 0.000969 -0.000687 -0.014617 -0.022588 0.002194 -0.211130 20 H -0.000704 0.000034 0.000067 -0.012040 -0.005923 0.018563 19 20 1 H -0.000882 -0.000327 2 C 0.001720 0.000105 3 H 0.000555 -0.000939 4 H 0.000366 0.000435 5 C -0.001898 0.013582 6 H -0.005159 -0.002810 7 C -0.087212 -0.015542 8 H 0.023398 0.008543 9 C -0.021882 0.006408 10 H 0.001645 0.000750 11 C 0.014612 -0.004161 12 H -0.000052 -0.000490 13 H 0.000969 -0.000704 14 H -0.000687 0.000034 15 O -0.014617 0.000067 16 O -0.022588 -0.012040 17 H 0.002194 -0.005923 18 O -0.211130 0.018563 19 O 8.593954 0.164197 20 H 0.164197 0.548401 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000222 0.007404 -0.000570 -0.000945 -0.001865 -0.001810 2 C 0.007404 0.031763 0.003110 -0.005323 -0.013408 0.000760 3 H -0.000570 0.003110 -0.002586 0.001083 -0.001323 -0.001100 4 H -0.000945 -0.005323 0.001083 0.003454 -0.000274 0.001243 5 C -0.001865 -0.013408 -0.001323 -0.000274 0.013721 0.001223 6 H -0.001810 0.000760 -0.001100 0.001243 0.001223 -0.006757 7 C 0.002917 0.010857 -0.000579 -0.001949 0.000602 -0.002515 8 H 0.001005 0.005146 -0.000123 -0.000752 0.000233 0.001382 9 C -0.007219 -0.013870 0.000691 0.006152 -0.014877 0.004606 10 H -0.001738 -0.006240 -0.000359 0.000111 0.009112 0.001417 11 C 0.000690 0.000757 -0.000319 -0.000343 -0.002379 -0.001608 12 H -0.000366 -0.000257 -0.000020 0.000026 -0.000357 0.000020 13 H -0.000174 -0.000588 -0.000082 0.000011 0.000302 0.000001 14 H 0.000542 0.000595 0.000026 -0.000047 -0.000226 -0.000164 15 O -0.000717 -0.002369 -0.000037 0.000665 0.003229 0.000735 16 O -0.000012 0.000320 0.000088 0.000168 -0.001262 0.000145 17 H 0.000065 0.000148 0.000027 -0.000092 0.000084 0.000038 18 O -0.000650 -0.001946 -0.000187 0.000150 0.007586 -0.000919 19 O 0.000328 0.001393 0.000144 -0.000059 -0.002548 0.000046 20 H 0.000019 -0.000129 0.000013 -0.000038 0.000399 0.000188 7 8 9 10 11 12 1 H 0.002917 0.001005 -0.007219 -0.001738 0.000690 -0.000366 2 C 0.010857 0.005146 -0.013870 -0.006240 0.000757 -0.000257 3 H -0.000579 -0.000123 0.000691 -0.000359 -0.000319 -0.000020 4 H -0.001949 -0.000752 0.006152 0.000111 -0.000343 0.000026 5 C 0.000602 0.000233 -0.014877 0.009112 -0.002379 -0.000357 6 H -0.002515 0.001382 0.004606 0.001417 -0.001608 0.000020 7 C -0.060075 0.030146 -0.058998 0.010539 0.025033 -0.000603 8 H 0.030146 0.038574 -0.047430 -0.000411 0.006341 -0.000307 9 C -0.058998 -0.047430 1.361552 -0.054902 -0.090177 -0.005841 10 H 0.010539 -0.000411 -0.054902 -0.078086 0.007870 0.001098 11 C 0.025033 0.006341 -0.090177 0.007870 -0.027729 0.016616 12 H -0.000603 -0.000307 -0.005841 0.001098 0.016616 0.038021 13 H 0.001234 0.001063 -0.009070 0.001460 0.001300 0.001567 14 H 0.002915 0.000195 -0.000444 -0.000977 0.005950 -0.005473 15 O -0.002110 -0.003672 0.002614 -0.000192 -0.000059 0.000086 16 O -0.000081 -0.000391 0.000808 -0.000020 -0.000044 -0.000004 17 H 0.000131 0.000102 -0.000136 -0.000055 0.000005 -0.000002 18 O -0.016587 -0.017658 0.001537 -0.000011 0.002760 -0.000028 19 O 0.004562 0.004634 0.000584 -0.000420 -0.000039 -0.000304 20 H -0.000653 -0.000658 -0.000189 -0.000013 0.000135 -0.000018 13 14 15 16 17 18 1 H -0.000174 0.000542 -0.000717 -0.000012 0.000065 -0.000650 2 C -0.000588 0.000595 -0.002369 0.000320 0.000148 -0.001946 3 H -0.000082 0.000026 -0.000037 0.000088 0.000027 -0.000187 4 H 0.000011 -0.000047 0.000665 0.000168 -0.000092 0.000150 5 C 0.000302 -0.000226 0.003229 -0.001262 0.000084 0.007586 6 H 0.000001 -0.000164 0.000735 0.000145 0.000038 -0.000919 7 C 0.001234 0.002915 -0.002110 -0.000081 0.000131 -0.016587 8 H 0.001063 0.000195 -0.003672 -0.000391 0.000102 -0.017658 9 C -0.009070 -0.000444 0.002614 0.000808 -0.000136 0.001537 10 H 0.001460 -0.000977 -0.000192 -0.000020 -0.000055 -0.000011 11 C 0.001300 0.005950 -0.000059 -0.000044 0.000005 0.002760 12 H 0.001567 -0.005473 0.000086 -0.000004 -0.000002 -0.000028 13 H 0.000419 0.002986 0.000026 0.000010 -0.000002 0.001322 14 H 0.002986 0.008120 -0.000050 -0.000006 0.000003 -0.000404 15 O 0.000026 -0.000050 0.001706 -0.000590 -0.000157 0.001995 16 O 0.000010 -0.000006 -0.000590 0.001618 -0.000551 -0.000507 17 H -0.000002 0.000003 -0.000157 -0.000551 0.000380 0.000098 18 O 0.001322 -0.000404 0.001995 -0.000507 0.000098 0.067936 19 O -0.000238 0.000144 -0.001521 0.000517 0.000007 -0.007882 20 H 0.000009 0.000012 0.000279 -0.000238 -0.000019 0.001056 19 20 1 H 0.000328 0.000019 2 C 0.001393 -0.000129 3 H 0.000144 0.000013 4 H -0.000059 -0.000038 5 C -0.002548 0.000399 6 H 0.000046 0.000188 7 C 0.004562 -0.000653 8 H 0.004634 -0.000658 9 C 0.000584 -0.000189 10 H -0.000420 -0.000013 11 C -0.000039 0.000135 12 H -0.000304 -0.000018 13 H -0.000238 0.000009 14 H 0.000144 0.000012 15 O -0.001521 0.000279 16 O 0.000517 -0.000238 17 H 0.000007 -0.000019 18 O -0.007882 0.001056 19 O 0.022245 0.000242 20 H 0.000242 -0.000300 Mulliken charges and spin densities: 1 2 1 H 0.342876 -0.003318 2 C -1.040223 0.018126 3 H 0.241018 -0.002100 4 H 0.232014 0.003244 5 C 0.545256 -0.002029 6 H 0.306645 -0.003068 7 C 0.674023 -0.055212 8 H 0.337030 0.017421 9 C -0.629297 1.075390 10 H 0.413750 -0.111819 11 C -0.972947 -0.055240 12 H 0.297108 0.043854 13 H 0.251081 0.001554 14 H 0.264863 0.013700 15 O -0.508071 -0.000138 16 O -0.257466 -0.000032 17 H 0.117271 0.000073 18 O -0.459273 0.037662 19 O -0.437506 0.021835 20 H 0.281849 0.000097 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.224315 0.015952 5 C 0.851901 -0.005098 7 C 1.011053 -0.037791 9 C -0.215547 0.963571 11 C -0.159896 0.003868 15 O -0.508071 -0.000138 16 O -0.140196 0.000042 18 O -0.459273 0.037662 19 O -0.155657 0.021931 APT charges: 1 1 H 0.014683 2 C 0.003113 3 H 0.008341 4 H -0.005580 5 C 0.418127 6 H -0.036964 7 C 0.383346 8 H -0.027884 9 C -0.008633 10 H -0.002132 11 C 0.026487 12 H 0.007873 13 H -0.003360 14 H -0.010214 15 O -0.315618 16 O -0.365244 17 H 0.268460 18 O -0.303561 19 O -0.354804 20 H 0.303563 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.020557 5 C 0.381164 7 C 0.355462 9 C -0.010765 11 C 0.020786 15 O -0.315618 16 O -0.096784 18 O -0.303561 19 O -0.051241 Electronic spatial extent (au): = 1378.5637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0583 Y= 2.9627 Z= -0.7369 Tot= 3.2312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6024 YY= -58.4463 ZZ= -55.3769 XY= 2.4092 XZ= 2.3098 YZ= -0.4011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8728 YY= -5.9711 ZZ= -2.9017 XY= 2.4092 XZ= 2.3098 YZ= -0.4011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.7464 YYY= 0.2487 ZZZ= 0.5436 XYY= -11.9111 XXY= -12.0656 XXZ= -9.7102 XZZ= -4.9982 YZZ= -0.5786 YYZ= -3.1474 XYZ= -0.4910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -837.3696 YYYY= -623.6280 ZZZZ= -132.0401 XXXY= 25.1394 XXXZ= 29.1070 YYYX= 8.2139 YYYZ= 3.5811 ZZZX= 5.2323 ZZZY= -0.8980 XXYY= -259.2585 XXZZ= -188.8197 YYZZ= -125.3928 XXYZ= -5.0765 YYXZ= -2.0211 ZZXY= 2.3290 N-N= 5.072037808994D+02 E-N=-2.181945650544D+03 KE= 4.949928033201D+02 Exact polarizability: 96.090 4.806 87.688 0.121 -0.778 71.189 Approx polarizability: 90.824 6.106 90.274 -1.058 -0.574 84.104 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00127 5.69184 2.03099 1.89859 2 C(13) 0.00668 7.51497 2.68153 2.50672 3 H(1) -0.00004 -0.18137 -0.06472 -0.06050 4 H(1) 0.00087 3.88005 1.38450 1.29424 5 C(13) -0.00016 -0.17493 -0.06242 -0.05835 6 H(1) 0.00000 -0.01123 -0.00401 -0.00375 7 C(13) -0.01598 -17.96506 -6.41038 -5.99250 8 H(1) 0.00894 39.95808 14.25804 13.32858 9 C(13) 0.03899 43.83432 15.64117 14.62155 10 H(1) -0.01282 -57.28536 -20.44084 -19.10834 11 C(13) -0.02596 -29.18357 -10.41342 -9.73459 12 H(1) 0.02970 132.77473 47.37732 44.28888 13 H(1) 0.00997 44.55938 15.89989 14.86341 14 H(1) 0.00474 21.17856 7.55704 7.06441 15 O(17) -0.00006 0.03740 0.01335 0.01248 16 O(17) 0.00005 -0.02899 -0.01034 -0.00967 17 H(1) 0.00001 0.02615 0.00933 0.00872 18 O(17) 0.11288 -68.42590 -24.41606 -22.82442 19 O(17) 0.00124 -0.75203 -0.26834 -0.25085 20 H(1) -0.00010 -0.44824 -0.15994 -0.14952 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002968 0.006863 -0.009831 2 Atom 0.013151 -0.005935 -0.007216 3 Atom 0.001575 -0.001618 0.000043 4 Atom 0.002227 0.000126 -0.002352 5 Atom 0.013544 -0.008108 -0.005435 6 Atom 0.008506 -0.004849 -0.003657 7 Atom 0.008331 -0.004969 -0.003362 8 Atom 0.000260 -0.005057 0.004797 9 Atom -0.548953 0.505909 0.043044 10 Atom -0.073446 0.021529 0.051917 11 Atom 0.001006 0.007834 -0.008840 12 Atom 0.003281 0.005828 -0.009110 13 Atom 0.001515 -0.004923 0.003408 14 Atom 0.017019 -0.009394 -0.007624 15 Atom 0.001710 0.001493 -0.003203 16 Atom 0.003031 -0.002471 -0.000560 17 Atom 0.001945 -0.000924 -0.001021 18 Atom -0.075655 0.050840 0.024816 19 Atom -0.009439 0.042589 -0.033150 20 Atom 0.004299 -0.000925 -0.003374 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.009955 -0.002531 0.001396 2 Atom -0.005381 -0.009054 0.001514 3 Atom -0.003713 -0.004211 0.002505 4 Atom -0.003593 -0.000198 -0.000145 5 Atom -0.002099 0.000390 0.001144 6 Atom -0.002829 0.005125 -0.000281 7 Atom 0.002153 -0.010581 -0.005167 8 Atom 0.006067 -0.012961 -0.004793 9 Atom 0.067889 0.050399 0.791037 10 Atom 0.001837 0.004245 -0.031834 11 Atom -0.010533 0.005616 0.009408 12 Atom -0.011686 0.001544 0.001408 13 Atom -0.005185 0.010959 -0.007578 14 Atom -0.000422 0.000594 0.000524 15 Atom -0.003881 0.003250 -0.002898 16 Atom 0.000685 0.000801 0.000207 17 Atom 0.000362 0.000175 0.000031 18 Atom 0.046727 0.050255 0.112918 19 Atom 0.052895 -0.021588 -0.045105 20 Atom 0.002588 0.000491 -0.002194 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0103 -5.516 -1.968 -1.840 0.2224 0.0497 0.9737 1 H(1) Bbb -0.0050 -2.673 -0.954 -0.892 0.7387 0.6432 -0.2015 Bcc 0.0153 8.188 2.922 2.731 -0.6363 0.7641 0.1063 Baa -0.0107 -1.439 -0.514 -0.480 0.3777 0.1348 0.9161 2 C(13) Bbb -0.0072 -0.962 -0.343 -0.321 0.1624 0.9644 -0.2088 Bcc 0.0179 2.401 0.857 0.801 0.9116 -0.2276 -0.3424 Baa -0.0041 -2.190 -0.782 -0.731 0.6292 0.7554 0.1827 3 H(1) Bbb -0.0032 -1.713 -0.611 -0.571 0.3403 -0.4791 0.8091 Bcc 0.0073 3.904 1.393 1.302 0.6988 -0.4470 -0.5585 Baa -0.0027 -1.450 -0.517 -0.484 0.5085 0.6700 0.5408 4 H(1) Bbb -0.0022 -1.175 -0.419 -0.392 -0.3176 -0.4378 0.8411 Bcc 0.0049 2.625 0.937 0.876 0.8003 -0.5995 -0.0099 Baa -0.0087 -1.171 -0.418 -0.391 0.0942 0.9370 -0.3364 5 C(13) Bbb -0.0050 -0.674 -0.240 -0.225 0.0182 0.3363 0.9416 Bcc 0.0137 1.845 0.658 0.615 0.9954 -0.0948 0.0146 Baa -0.0061 -3.272 -1.168 -1.091 -0.3603 -0.6467 0.6723 6 H(1) Bbb -0.0047 -2.523 -0.900 -0.842 -0.0977 0.7429 0.6623 Bcc 0.0109 5.795 2.068 1.933 0.9277 -0.1730 0.3308 Baa -0.0115 -1.549 -0.553 -0.517 0.3646 0.4986 0.7864 7 C(13) Bbb -0.0040 -0.541 -0.193 -0.180 -0.4307 0.8391 -0.3323 Bcc 0.0156 2.090 0.746 0.697 0.8256 0.2175 -0.5207 Baa -0.0112 -5.993 -2.139 -1.999 0.7755 -0.3584 0.5198 8 H(1) Bbb -0.0069 -3.699 -1.320 -1.234 0.0952 0.8803 0.4649 Bcc 0.0182 9.692 3.458 3.233 -0.6242 -0.3110 0.7167 Baa -0.5533 -74.250 -26.494 -24.767 0.9932 -0.1034 0.0533 9 C(13) Bbb -0.5497 -73.762 -26.320 -24.604 -0.1045 -0.5921 0.7991 Bcc 1.1030 148.012 52.814 49.372 0.0511 0.7992 0.5989 Baa -0.0737 -39.316 -14.029 -13.114 0.9986 -0.0334 -0.0422 10 H(1) Bbb 0.0016 0.877 0.313 0.292 0.0507 0.8457 0.5312 Bcc 0.0720 38.439 13.716 12.822 0.0180 -0.5326 0.8462 Baa -0.0182 -2.441 -0.871 -0.814 -0.4732 -0.4626 0.7497 11 C(13) Bbb 0.0018 0.242 0.086 0.081 0.7238 0.2811 0.6302 Bcc 0.0164 2.199 0.784 0.733 -0.5022 0.8408 0.2018 Baa -0.0105 -5.577 -1.990 -1.860 -0.4021 -0.3614 0.8413 12 H(1) Bbb -0.0059 -3.125 -1.115 -1.043 0.6265 0.5614 0.5406 Bcc 0.0163 8.702 3.105 2.903 -0.6677 0.7445 0.0007 Baa -0.0098 -5.233 -1.867 -1.746 -0.3311 0.6736 0.6608 13 H(1) Bbb -0.0074 -3.947 -1.408 -1.317 0.7193 0.6335 -0.2853 Bcc 0.0172 9.180 3.276 3.062 0.6107 -0.3808 0.6942 Baa -0.0095 -5.095 -1.818 -1.700 0.0213 0.9630 -0.2686 14 H(1) Bbb -0.0075 -3.996 -1.426 -1.333 -0.0187 0.2690 0.9630 Bcc 0.0170 9.091 3.244 3.033 0.9996 -0.0155 0.0238 Baa -0.0050 0.363 0.130 0.121 -0.3180 0.2209 0.9220 15 O(17) Bbb -0.0023 0.164 0.059 0.055 0.6734 0.7372 0.0556 Bcc 0.0073 -0.527 -0.188 -0.176 0.6674 -0.6385 0.3832 Baa -0.0026 0.185 0.066 0.062 -0.1134 0.9919 -0.0572 16 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.2138 0.0319 0.9764 Bcc 0.0033 -0.238 -0.085 -0.079 0.9703 0.1229 0.2084 Baa -0.0010 -0.551 -0.197 -0.184 -0.0396 -0.1507 0.9878 17 H(1) Bbb -0.0010 -0.516 -0.184 -0.172 -0.1306 0.9809 0.1444 Bcc 0.0020 1.067 0.381 0.356 0.9906 0.1233 0.0585 Baa -0.0965 6.981 2.491 2.329 0.9234 0.0013 -0.3838 18 O(17) Bbb -0.0740 5.354 1.910 1.786 -0.2751 0.6995 -0.6595 Bcc 0.1705 -12.335 -4.401 -4.115 0.2676 0.7146 0.6463 Baa -0.0546 3.952 1.410 1.318 -0.1554 0.4841 0.8611 19 O(17) Bbb -0.0402 2.912 1.039 0.971 0.8633 -0.3572 0.3566 Bcc 0.0949 -6.863 -2.449 -2.289 0.4802 0.7988 -0.3625 Baa -0.0050 -2.674 -0.954 -0.892 -0.1976 0.5578 0.8061 20 H(1) Bbb -0.0004 -0.197 -0.070 -0.066 -0.3431 0.7310 -0.5899 Bcc 0.0054 2.871 1.025 0.958 0.9183 0.3931 -0.0470 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.3444 -0.0010 0.0005 0.0011 2.4214 12.7460 Low frequencies --- 40.7657 63.9644 91.8050 Diagonal vibrational polarizability: 15.9429796 33.3002526 85.2103391 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 -- 40.7482 63.9544 91.7861 Red. masses -- 1.7830 2.6312 1.5993 Frc consts -- 0.0017 0.0063 0.0079 IR Inten -- 0.8443 0.7333 1.2867 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 -0.08 0.04 -0.04 0.29 0.07 -0.06 0.02 2 6 0.06 -0.01 -0.03 -0.01 -0.04 0.17 0.06 -0.04 0.02 3 1 0.11 0.00 -0.03 -0.11 -0.14 0.17 0.06 -0.05 0.02 4 1 0.06 0.00 0.00 0.03 0.00 0.15 0.07 -0.01 0.03 5 6 0.01 -0.02 -0.01 0.02 0.01 0.04 0.02 -0.02 0.01 6 1 -0.03 -0.03 0.00 0.06 0.10 0.04 0.01 -0.01 0.01 7 6 0.00 -0.04 -0.04 0.02 0.00 0.01 0.01 -0.04 -0.01 8 1 0.02 -0.06 -0.04 0.09 0.04 0.01 0.05 -0.02 -0.01 9 6 0.00 -0.04 -0.05 -0.02 -0.03 -0.10 -0.01 -0.05 -0.06 10 1 -0.01 -0.21 -0.16 -0.09 -0.10 -0.14 -0.05 -0.21 -0.17 11 6 0.01 0.13 0.12 0.02 0.05 -0.11 0.04 0.15 0.01 12 1 -0.05 -0.07 0.58 -0.13 -0.12 0.24 0.42 0.34 -0.31 13 1 0.08 0.63 0.18 0.19 0.45 -0.07 -0.15 -0.22 -0.02 14 1 0.01 -0.03 -0.21 0.01 -0.13 -0.48 -0.07 0.48 0.39 15 8 0.01 0.02 0.04 0.00 -0.04 -0.06 0.01 0.00 0.00 16 8 -0.04 0.02 0.06 0.05 0.01 -0.17 -0.03 0.03 -0.03 17 1 -0.04 0.03 0.11 0.06 0.03 -0.24 -0.02 0.06 0.00 18 8 -0.03 -0.03 -0.06 -0.02 -0.02 0.08 -0.02 -0.05 0.02 19 8 -0.02 -0.04 -0.06 -0.06 0.06 0.12 -0.07 0.00 0.03 20 1 -0.02 -0.01 -0.03 -0.04 0.03 0.06 -0.06 0.02 0.00 4 5 6 A A A Frequencies -- 145.9035 177.6715 189.8996 Red. masses -- 3.6075 1.3003 2.1796 Frc consts -- 0.0452 0.0242 0.0463 IR Inten -- 4.3821 76.2982 11.0044 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.01 0.18 0.02 -0.02 -0.03 0.25 -0.18 0.33 2 6 0.05 0.00 0.13 0.01 0.00 -0.03 0.05 -0.01 0.01 3 1 0.06 -0.14 0.12 -0.01 0.04 -0.03 -0.34 0.00 0.02 4 1 0.09 0.10 0.21 0.02 -0.01 -0.07 0.27 0.13 -0.29 5 6 -0.02 0.09 -0.05 0.01 -0.02 0.01 0.01 0.00 0.00 6 1 0.02 0.21 -0.05 0.03 -0.06 0.01 0.11 -0.01 -0.01 7 6 -0.06 0.01 -0.10 0.00 -0.02 0.05 -0.03 -0.04 0.07 8 1 -0.06 -0.01 -0.10 -0.02 -0.02 0.05 -0.05 -0.03 0.07 9 6 -0.04 -0.05 -0.07 -0.02 0.02 0.04 -0.05 0.02 0.06 10 1 0.03 -0.13 -0.13 -0.06 0.07 0.08 -0.12 0.07 0.09 11 6 -0.08 -0.02 0.08 0.02 0.03 -0.05 0.01 0.05 -0.07 12 1 0.03 0.02 0.03 -0.01 0.03 -0.04 -0.02 0.05 -0.07 13 1 -0.24 -0.10 0.07 0.11 0.05 -0.05 0.14 0.08 -0.08 14 1 -0.06 0.03 0.25 -0.01 0.03 -0.13 -0.04 0.07 -0.19 15 8 -0.05 0.12 -0.11 -0.02 0.02 0.00 -0.07 0.15 -0.10 16 8 0.13 -0.12 0.11 -0.04 0.01 0.05 0.05 -0.04 0.06 17 1 0.22 0.08 -0.53 0.15 0.51 -0.78 -0.06 -0.37 0.39 18 8 -0.13 0.01 -0.09 0.04 -0.02 0.03 0.04 -0.03 0.05 19 8 0.14 -0.03 0.08 0.00 -0.05 -0.02 -0.04 -0.08 -0.06 20 1 0.07 -0.11 0.28 0.01 -0.10 -0.07 -0.02 0.02 -0.07 7 8 9 A A A Frequencies -- 199.2179 234.3280 244.0379 Red. masses -- 1.2722 6.0498 4.8222 Frc consts -- 0.0297 0.1957 0.1692 IR Inten -- 0.9281 10.6835 5.4177 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 0.16 -0.45 -0.16 0.17 -0.09 -0.02 0.10 -0.20 2 6 0.07 -0.01 0.00 -0.10 0.08 -0.03 -0.02 0.16 -0.12 3 1 0.63 -0.04 -0.02 -0.07 0.17 -0.03 -0.06 0.43 -0.11 4 1 -0.19 -0.13 0.45 -0.18 -0.03 -0.06 -0.02 0.08 -0.32 5 6 -0.01 0.00 0.00 0.05 0.04 0.04 0.02 0.05 0.13 6 1 0.02 0.02 0.00 0.06 0.00 0.04 0.03 -0.07 0.13 7 6 -0.02 -0.02 0.02 0.04 0.03 0.04 -0.05 -0.02 0.13 8 1 -0.05 -0.01 0.03 0.06 0.01 0.04 -0.01 -0.13 0.12 9 6 -0.04 0.03 0.04 0.05 -0.05 -0.01 -0.08 -0.07 0.05 10 1 -0.06 0.09 0.08 0.02 -0.16 -0.09 -0.18 -0.25 -0.07 11 6 -0.02 0.02 -0.03 0.08 0.00 -0.02 0.00 0.04 -0.05 12 1 -0.04 0.02 -0.03 0.12 0.01 -0.02 0.06 0.07 -0.09 13 1 0.05 0.03 -0.03 0.10 0.01 -0.02 0.11 0.03 -0.06 14 1 -0.03 0.02 -0.08 0.04 0.04 -0.03 -0.09 0.13 -0.12 15 8 -0.03 0.04 -0.04 0.08 -0.06 0.04 0.04 -0.03 0.10 16 8 0.04 -0.01 -0.02 0.27 -0.22 0.15 0.17 0.10 -0.16 17 1 0.00 -0.14 0.08 0.33 -0.12 -0.36 0.11 -0.06 0.02 18 8 0.02 -0.02 0.03 -0.10 0.06 -0.01 -0.21 0.03 -0.03 19 8 -0.02 -0.03 0.00 -0.33 0.12 -0.14 0.11 -0.22 0.02 20 1 -0.01 0.00 -0.03 -0.26 0.21 -0.29 0.02 -0.21 0.28 10 11 12 A A A Frequencies -- 271.3428 308.7848 369.9097 Red. masses -- 2.5254 2.9319 2.7903 Frc consts -- 0.1096 0.1647 0.2250 IR Inten -- 5.8707 3.2965 9.6364 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.03 0.04 0.37 -0.32 0.03 -0.20 0.26 0.12 2 6 0.03 -0.05 -0.01 0.21 -0.04 -0.05 -0.13 0.04 0.02 3 1 -0.01 -0.08 -0.01 0.10 0.01 -0.05 -0.22 -0.04 0.02 4 1 0.04 -0.04 -0.03 0.43 0.19 -0.17 -0.25 -0.11 0.01 5 6 0.04 -0.03 -0.04 -0.04 -0.03 0.01 0.03 0.04 -0.07 6 1 0.04 -0.03 -0.04 -0.14 -0.04 0.02 -0.05 0.09 -0.06 7 6 0.01 -0.06 -0.04 -0.05 0.01 -0.05 0.00 -0.04 -0.12 8 1 -0.08 -0.16 -0.04 -0.04 0.02 -0.04 0.00 0.03 -0.11 9 6 0.05 0.06 0.14 -0.11 0.13 0.00 -0.03 -0.01 -0.08 10 1 0.07 0.62 0.51 -0.08 0.31 0.12 0.04 0.62 0.34 11 6 0.11 0.07 -0.03 -0.18 0.02 0.02 -0.07 0.02 0.02 12 1 0.08 0.07 -0.04 -0.27 0.01 0.01 -0.02 0.00 0.10 13 1 0.27 0.07 -0.03 -0.27 -0.01 0.01 -0.20 0.05 0.03 14 1 0.05 0.09 -0.14 -0.10 -0.06 0.09 -0.04 0.01 0.11 15 8 0.04 -0.03 -0.03 0.04 -0.10 0.10 0.11 0.05 0.04 16 8 -0.04 -0.02 0.01 0.10 -0.02 -0.05 0.10 0.10 0.03 17 1 -0.03 0.02 0.06 0.11 -0.02 -0.12 0.09 0.09 0.05 18 8 -0.18 -0.02 -0.11 0.02 -0.01 0.00 0.05 -0.15 0.05 19 8 -0.02 0.05 0.09 -0.04 0.06 0.01 -0.05 -0.10 0.02 20 1 -0.07 0.04 0.23 -0.02 0.01 -0.09 -0.02 -0.05 -0.04 13 14 15 A A A Frequencies -- 440.5068 452.3140 497.0480 Red. masses -- 5.1056 2.6775 2.3622 Frc consts -- 0.5837 0.3227 0.3439 IR Inten -- 1.9708 5.0996 20.8999 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.09 0.18 0.15 -0.12 -0.02 0.00 0.05 -0.09 2 6 0.06 -0.01 0.04 0.06 0.09 0.01 0.04 0.05 0.01 3 1 0.05 -0.31 0.03 0.12 0.08 0.01 0.06 0.23 0.01 4 1 0.05 0.07 0.23 0.21 0.30 0.06 0.00 -0.04 -0.09 5 6 0.10 0.08 -0.21 -0.14 0.11 -0.03 0.10 -0.03 0.13 6 1 0.14 0.12 -0.21 -0.26 0.17 -0.01 0.26 -0.06 0.11 7 6 -0.04 0.16 0.04 -0.05 0.08 -0.07 0.11 0.01 0.09 8 1 -0.19 0.34 0.06 -0.09 0.21 -0.06 0.34 -0.01 0.08 9 6 -0.03 0.08 0.04 0.08 -0.12 -0.06 0.00 -0.04 -0.17 10 1 -0.06 -0.24 -0.17 0.20 0.42 0.29 -0.01 0.59 0.25 11 6 -0.06 0.03 -0.02 0.14 -0.02 0.01 -0.08 0.01 0.01 12 1 -0.15 0.03 -0.08 0.30 -0.03 0.09 0.02 -0.03 0.14 13 1 -0.01 -0.02 -0.03 0.15 0.07 0.02 -0.34 0.07 0.03 14 1 -0.03 -0.02 -0.05 0.06 0.08 -0.01 0.00 -0.01 0.19 15 8 0.26 -0.12 -0.09 -0.10 -0.06 0.05 -0.01 -0.01 -0.08 16 8 -0.12 -0.05 0.04 -0.02 -0.05 -0.03 -0.09 -0.07 0.00 17 1 -0.07 0.20 0.22 -0.03 -0.10 -0.05 -0.08 0.00 0.03 18 8 -0.10 0.11 0.15 0.01 0.02 0.08 -0.04 0.06 0.02 19 8 -0.04 -0.19 -0.04 -0.02 -0.08 -0.01 0.01 -0.03 -0.03 20 1 -0.06 -0.20 0.00 0.01 -0.19 -0.13 -0.02 0.05 0.08 16 17 18 A A A Frequencies -- 547.7840 557.5205 578.5184 Red. masses -- 2.2628 1.9829 2.0600 Frc consts -- 0.4000 0.3631 0.4062 IR Inten -- 24.5761 26.1855 68.7678 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.01 -0.03 0.01 0.15 -0.02 -0.02 -0.12 -0.03 2 6 0.01 0.08 0.02 0.02 0.17 0.04 -0.02 -0.11 -0.03 3 1 0.03 0.17 0.02 0.01 0.30 0.05 -0.01 -0.12 -0.03 4 1 0.04 0.10 -0.03 0.02 0.12 -0.05 -0.02 -0.11 -0.01 5 6 -0.01 0.03 0.04 0.04 0.07 0.05 -0.02 -0.07 0.03 6 1 -0.05 0.09 0.05 0.08 0.18 0.04 -0.03 -0.13 0.02 7 6 0.07 0.00 -0.07 0.00 -0.05 -0.03 0.06 0.04 -0.01 8 1 0.14 0.00 -0.08 -0.01 -0.15 -0.04 0.19 0.08 -0.02 9 6 0.10 0.20 0.00 -0.01 0.03 0.05 0.10 0.14 -0.06 10 1 0.12 -0.19 -0.26 -0.03 -0.15 -0.08 0.12 0.01 -0.15 11 6 0.03 0.01 0.01 -0.02 0.01 0.00 0.04 0.00 0.01 12 1 -0.21 0.00 -0.06 -0.09 0.01 -0.05 -0.11 -0.02 0.00 13 1 -0.04 -0.09 0.00 0.02 -0.03 -0.01 -0.09 -0.05 0.01 14 1 0.18 -0.17 0.07 -0.01 -0.02 -0.03 0.18 -0.14 0.11 15 8 -0.05 -0.01 0.00 0.03 -0.04 -0.04 -0.06 0.06 0.01 16 8 -0.03 -0.04 -0.02 -0.07 -0.06 0.00 0.05 0.04 0.00 17 1 -0.03 -0.02 -0.08 -0.06 0.00 0.10 0.02 -0.06 0.02 18 8 -0.01 -0.10 0.00 0.03 -0.10 -0.05 -0.09 0.03 0.02 19 8 -0.06 -0.11 0.01 -0.01 0.04 0.06 -0.03 -0.06 0.04 20 1 -0.11 0.55 0.50 0.07 -0.62 -0.52 0.02 -0.69 -0.46 19 20 21 A A A Frequencies -- 875.7715 913.0325 948.4899 Red. masses -- 1.7464 2.1304 2.1475 Frc consts -- 0.7892 1.0464 1.1383 IR Inten -- 5.9524 6.9701 24.6628 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.40 -0.37 -0.10 0.45 0.10 0.03 -0.12 0.00 2 6 -0.04 -0.10 0.05 0.10 -0.03 0.01 -0.03 -0.02 -0.02 3 1 0.09 0.49 0.06 -0.21 0.14 0.02 0.05 -0.14 -0.03 4 1 0.06 -0.14 -0.32 -0.20 -0.53 -0.25 0.04 0.12 0.09 5 6 -0.05 -0.02 0.11 0.15 -0.02 0.01 0.01 0.02 0.02 6 1 0.04 0.40 0.11 -0.02 0.12 0.04 0.02 -0.10 0.01 7 6 -0.07 0.03 -0.09 -0.05 -0.02 -0.14 0.14 0.15 -0.02 8 1 -0.03 0.08 -0.08 -0.03 0.17 -0.13 0.33 0.08 -0.04 9 6 -0.01 0.00 0.01 0.00 -0.01 0.02 0.02 -0.08 0.05 10 1 0.12 -0.01 -0.01 0.18 -0.05 -0.01 0.32 -0.03 0.08 11 6 0.01 -0.01 0.02 -0.03 0.00 0.03 -0.14 0.00 0.05 12 1 0.04 0.02 -0.03 -0.01 0.06 -0.10 -0.02 0.13 -0.21 13 1 0.13 -0.01 0.01 0.22 -0.04 0.01 0.37 -0.04 0.02 14 1 -0.07 0.05 -0.07 -0.16 0.08 -0.16 -0.47 0.24 -0.36 15 8 0.08 -0.01 -0.09 -0.06 0.05 0.09 -0.02 0.01 0.01 16 8 0.01 0.03 0.03 -0.03 -0.06 -0.05 0.00 0.00 0.00 17 1 0.03 0.11 0.09 -0.04 -0.09 -0.08 -0.01 -0.02 -0.01 18 8 0.01 0.02 0.02 -0.02 0.06 0.07 0.04 -0.02 -0.09 19 8 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.05 -0.06 0.06 20 1 -0.01 0.03 0.03 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 22 23 24 A A A Frequencies -- 975.2809 1007.1745 1017.7314 Red. masses -- 2.3338 1.8985 5.6422 Frc consts -- 1.3079 1.1347 3.4432 IR Inten -- 16.0683 7.9045 7.3014 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.11 0.00 0.02 0.01 0.04 0.01 -0.54 -0.24 2 6 0.04 -0.05 0.00 -0.01 0.04 0.01 -0.11 -0.13 -0.03 3 1 -0.08 0.03 0.00 0.03 -0.01 0.00 0.14 -0.09 -0.04 4 1 -0.07 -0.25 -0.12 0.03 0.12 0.07 0.10 0.13 -0.03 5 6 0.04 0.02 0.02 -0.01 -0.04 0.00 0.00 0.14 0.00 6 1 0.05 0.06 0.02 -0.03 -0.10 -0.01 -0.08 0.35 0.02 7 6 -0.06 0.12 0.05 0.05 -0.04 -0.06 0.09 0.06 0.06 8 1 -0.26 -0.03 0.04 0.20 0.05 -0.05 -0.04 0.02 0.06 9 6 -0.01 0.07 0.02 0.02 0.09 0.07 0.02 -0.01 0.05 10 1 -0.15 -0.02 -0.05 0.11 -0.09 -0.05 -0.10 -0.03 0.04 11 6 0.04 -0.10 -0.08 -0.06 -0.11 -0.06 -0.02 0.00 -0.05 12 1 0.53 -0.16 0.32 0.59 -0.10 0.22 0.06 -0.05 0.11 13 1 -0.31 0.33 -0.02 -0.11 0.35 0.00 -0.23 0.11 -0.03 14 1 -0.06 0.17 0.20 -0.38 0.36 0.00 0.00 0.04 0.09 15 8 0.00 0.02 0.03 -0.02 -0.03 -0.03 0.14 0.25 0.19 16 8 -0.01 -0.03 -0.02 0.02 0.04 0.03 -0.09 -0.23 -0.17 17 1 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.11 -0.05 18 8 0.09 0.02 -0.14 -0.07 -0.04 0.09 -0.08 -0.15 0.07 19 8 -0.08 -0.07 0.11 0.05 0.04 -0.07 0.07 0.08 -0.09 20 1 -0.03 0.03 0.00 0.01 -0.03 0.00 0.02 -0.06 0.00 25 26 27 A A A Frequencies -- 1037.5679 1058.7841 1122.9170 Red. masses -- 5.8928 3.0777 2.5619 Frc consts -- 3.7377 2.0328 1.9033 IR Inten -- 13.3710 15.0954 1.3550 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.25 0.01 -0.04 -0.19 -0.18 0.07 -0.13 0.08 2 6 0.10 -0.08 -0.01 -0.03 -0.10 -0.01 -0.04 -0.07 -0.13 3 1 -0.15 0.06 0.00 0.03 0.08 -0.01 0.02 -0.51 -0.15 4 1 -0.12 -0.47 -0.22 0.03 -0.09 -0.17 -0.02 0.06 0.14 5 6 0.06 0.08 0.01 0.08 0.19 -0.09 0.08 0.20 0.10 6 1 0.16 0.17 0.01 0.00 0.60 -0.07 0.28 0.25 0.08 7 6 -0.01 0.34 0.14 0.15 -0.11 0.00 -0.06 -0.07 -0.01 8 1 -0.28 0.23 0.14 -0.06 -0.09 0.01 0.35 -0.16 -0.05 9 6 -0.01 -0.02 -0.04 0.08 -0.08 0.10 -0.12 0.09 -0.07 10 1 0.01 0.06 0.01 -0.15 -0.10 0.11 -0.14 0.09 -0.09 11 6 0.03 0.02 0.01 -0.08 0.07 -0.09 0.07 -0.08 0.09 12 1 -0.09 0.01 -0.03 -0.15 -0.03 0.10 0.19 0.01 -0.05 13 1 0.02 -0.06 0.00 -0.44 0.09 -0.08 0.37 -0.05 0.08 14 1 0.09 -0.07 0.01 0.05 -0.02 0.11 -0.04 0.02 -0.05 15 8 -0.12 -0.14 -0.05 -0.12 -0.09 0.02 -0.03 -0.05 -0.01 16 8 0.03 0.10 0.08 0.02 0.07 0.05 -0.01 0.01 0.01 17 1 -0.01 -0.11 0.00 -0.03 -0.16 -0.07 -0.01 0.00 0.03 18 8 -0.10 -0.32 0.01 0.01 0.07 0.01 0.01 0.01 0.02 19 8 0.09 0.11 -0.12 -0.01 -0.02 0.02 0.00 0.00 0.00 20 1 0.02 -0.04 0.04 0.01 0.00 -0.05 0.01 0.02 -0.02 28 29 30 A A A Frequencies -- 1163.2260 1167.9657 1180.8914 Red. masses -- 1.7948 2.3445 2.3371 Frc consts -- 1.4308 1.8843 1.9202 IR Inten -- 0.6473 13.0860 13.5762 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.07 0.06 0.05 0.25 0.23 0.07 -0.35 -0.03 2 6 -0.02 0.00 -0.05 0.06 0.00 -0.11 -0.11 0.03 0.01 3 1 0.02 -0.21 -0.05 -0.18 -0.41 -0.11 0.26 -0.03 0.00 4 1 -0.01 0.07 0.10 -0.15 -0.16 0.16 0.13 0.37 0.10 5 6 0.04 0.03 0.08 -0.10 0.03 0.19 0.21 -0.06 0.05 6 1 0.20 -0.08 0.06 -0.20 0.00 0.19 0.33 -0.39 0.03 7 6 -0.14 -0.03 0.04 0.01 0.06 -0.11 -0.05 0.10 -0.16 8 1 -0.45 -0.26 0.05 0.25 0.02 -0.12 -0.17 0.19 -0.15 9 6 0.16 0.00 -0.04 0.01 -0.09 0.12 -0.06 -0.05 0.07 10 1 0.70 0.00 -0.06 -0.09 -0.13 0.11 -0.20 -0.06 0.06 11 6 -0.08 0.04 -0.04 0.01 0.06 -0.08 0.05 0.02 -0.04 12 1 -0.05 0.03 -0.03 -0.17 -0.06 0.13 -0.09 -0.05 0.09 13 1 -0.13 0.06 -0.04 -0.35 0.01 -0.07 -0.18 -0.01 -0.03 14 1 -0.09 0.05 -0.06 0.18 -0.07 0.15 0.16 -0.07 0.12 15 8 0.00 -0.01 -0.01 0.05 0.00 -0.07 -0.06 -0.01 0.02 16 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 17 1 0.00 0.03 0.03 0.04 0.18 0.12 -0.03 -0.14 -0.08 18 8 0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 0.02 19 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 20 1 0.00 0.01 0.01 -0.01 0.00 0.03 0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1271.2279 1318.4299 1351.5102 Red. masses -- 1.3332 1.2827 1.3016 Frc consts -- 1.2693 1.3137 1.4007 IR Inten -- 4.1719 1.6878 8.2435 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 -0.11 0.06 0.03 0.15 -0.01 -0.09 -0.07 2 6 0.01 -0.01 0.04 -0.02 0.03 -0.06 -0.01 -0.02 0.02 3 1 -0.02 0.09 0.04 0.03 -0.09 -0.05 0.01 0.00 0.02 4 1 0.01 -0.07 -0.10 -0.01 0.15 0.18 0.00 -0.06 -0.08 5 6 -0.02 0.04 -0.07 0.02 -0.11 0.01 0.05 0.10 0.03 6 1 0.30 -0.18 -0.10 0.05 0.64 0.05 -0.44 -0.46 0.06 7 6 -0.10 -0.01 0.03 -0.02 -0.04 0.05 -0.01 -0.08 0.02 8 1 0.71 0.15 -0.01 0.04 0.66 0.09 -0.09 0.68 0.08 9 6 -0.04 -0.02 0.05 0.00 0.00 0.00 0.02 0.01 -0.01 10 1 0.44 -0.05 0.01 0.11 0.00 0.00 -0.04 0.02 0.00 11 6 0.02 0.03 -0.05 0.00 0.01 -0.01 -0.01 0.00 0.00 12 1 -0.03 -0.05 0.12 0.00 -0.01 0.03 0.02 0.01 -0.01 13 1 -0.11 -0.02 -0.04 0.00 -0.01 -0.01 0.02 0.00 0.00 14 1 0.13 -0.04 0.12 0.02 -0.01 0.02 -0.02 0.00 -0.02 15 8 0.00 0.00 0.03 0.00 0.00 0.01 -0.01 -0.01 -0.03 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 17 1 -0.01 -0.03 -0.02 -0.02 -0.08 -0.06 0.06 0.21 0.14 18 8 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1389.9626 1399.3821 1410.0220 Red. masses -- 1.2208 1.1960 1.2634 Frc consts -- 1.3896 1.3799 1.4799 IR Inten -- 3.9626 50.0794 15.4107 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.09 -0.01 0.07 -0.20 -0.13 -0.01 0.01 -0.05 2 6 0.02 -0.02 0.00 0.02 0.05 0.02 0.02 0.00 0.00 3 1 -0.08 0.06 0.00 -0.07 -0.20 0.00 -0.10 -0.01 0.00 4 1 0.02 0.02 0.05 -0.14 -0.20 -0.07 -0.03 -0.05 0.03 5 6 -0.07 0.02 0.00 -0.02 0.02 0.02 -0.07 0.03 0.02 6 1 0.65 -0.08 -0.07 -0.05 -0.10 0.02 0.41 -0.14 -0.03 7 6 -0.02 -0.02 -0.02 -0.02 -0.01 0.00 0.04 -0.02 -0.03 8 1 -0.02 0.24 -0.01 0.04 0.10 0.01 -0.20 0.18 0.00 9 6 0.09 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 10 1 -0.37 0.02 0.02 -0.14 0.02 0.01 -0.12 -0.01 0.00 11 6 0.02 -0.03 0.03 0.02 -0.02 0.02 -0.10 0.05 -0.02 12 1 -0.21 0.05 -0.22 -0.17 0.02 -0.15 0.47 0.01 0.24 13 1 -0.18 0.17 0.05 -0.13 0.14 0.03 0.30 -0.29 -0.05 14 1 -0.19 0.17 -0.12 -0.12 0.14 -0.06 0.21 -0.35 0.00 15 8 -0.02 0.00 0.02 0.06 0.01 -0.01 0.02 0.00 0.01 16 8 0.01 -0.01 -0.01 -0.04 0.03 0.02 -0.01 0.01 0.00 17 1 0.06 0.23 0.15 -0.18 -0.63 -0.42 -0.06 -0.20 -0.13 18 8 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 -0.04 0.06 0.07 0.11 -0.13 0.02 0.04 -0.04 37 38 39 A A A Frequencies -- 1420.6782 1438.5100 1468.1684 Red. masses -- 1.2975 1.7313 1.1028 Frc consts -- 1.5430 2.1108 1.4005 IR Inten -- 8.1912 5.4039 64.3047 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.44 0.28 0.00 0.06 0.13 0.00 0.01 0.00 2 6 -0.01 -0.13 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 3 1 0.06 0.50 -0.01 0.18 0.07 -0.01 0.02 -0.02 0.00 4 1 0.25 0.34 0.22 0.06 0.07 -0.05 0.01 0.00 -0.03 5 6 -0.01 0.05 0.03 0.06 -0.02 -0.02 0.00 -0.01 -0.01 6 1 -0.06 -0.14 0.03 -0.29 0.09 0.02 0.00 0.03 -0.01 7 6 0.00 -0.01 0.00 -0.15 0.04 0.02 -0.02 0.01 0.00 8 1 -0.03 0.04 0.00 0.48 -0.16 -0.03 0.05 -0.03 -0.01 9 6 -0.01 0.00 0.00 0.17 -0.01 0.01 0.02 0.00 0.00 10 1 0.06 -0.01 -0.01 -0.56 0.02 0.05 -0.05 0.00 0.01 11 6 0.02 -0.01 0.00 -0.08 0.03 0.02 -0.01 0.00 0.00 12 1 -0.07 -0.01 -0.03 0.27 0.10 -0.05 0.03 0.02 -0.03 13 1 -0.04 0.04 0.01 0.02 -0.07 0.00 -0.01 0.02 0.00 14 1 -0.03 0.05 0.01 0.03 -0.22 -0.18 0.02 -0.04 -0.02 15 8 0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 16 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 17 1 -0.09 -0.30 -0.20 -0.01 -0.03 -0.02 0.05 0.19 0.10 18 8 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.00 19 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.03 -0.03 0.04 20 1 0.05 0.08 -0.09 -0.06 -0.09 0.11 0.37 0.60 -0.66 40 41 42 A A A Frequencies -- 1479.6858 1487.0564 1491.2419 Red. masses -- 1.0910 1.0545 1.0456 Frc consts -- 1.4074 1.3739 1.3699 IR Inten -- 7.4103 6.4963 5.9691 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.00 -0.04 0.02 -0.08 0.34 -0.30 0.51 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.04 3 1 0.00 -0.01 0.00 -0.09 -0.03 0.00 0.29 0.37 -0.02 4 1 0.01 0.01 -0.01 0.03 0.04 0.02 -0.36 -0.34 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.02 6 1 0.01 0.00 0.00 -0.01 0.01 0.01 0.05 -0.07 -0.04 7 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 8 1 0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 9 6 0.03 -0.02 0.00 -0.04 -0.01 0.02 -0.01 0.00 0.00 10 1 -0.08 0.00 0.02 0.16 -0.01 0.02 0.03 0.00 0.00 11 6 -0.06 -0.02 -0.04 -0.01 -0.02 0.03 0.00 0.00 0.00 12 1 -0.19 0.01 -0.13 0.29 0.27 -0.53 0.03 0.03 -0.06 13 1 0.54 0.42 0.00 -0.20 0.46 0.06 -0.02 0.06 0.01 14 1 0.14 0.07 0.66 0.25 -0.42 -0.12 0.03 -0.05 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 -0.02 -0.03 0.03 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 1505.3269 3005.9186 3027.2481 Red. masses -- 1.0649 1.0476 1.0823 Frc consts -- 1.4218 5.5769 5.8437 IR Inten -- 3.1545 13.7601 9.3104 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.24 0.27 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.61 -0.27 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.14 -0.06 -0.60 0.00 0.00 0.00 0.01 -0.01 0.01 5 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 1 0.10 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.19 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 8 1 -0.06 0.06 0.01 0.00 0.00 0.04 0.06 -0.06 0.97 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.03 -0.05 -0.01 0.00 0.00 0.00 12 1 0.01 0.01 -0.03 -0.12 0.81 0.35 0.01 -0.04 -0.01 13 1 -0.02 0.03 0.00 0.00 0.02 -0.35 0.00 0.00 0.00 14 1 0.01 -0.02 -0.01 -0.22 -0.18 0.08 0.01 0.01 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3059.0755 3062.6879 3070.3867 Red. masses -- 1.0837 1.0378 1.0858 Frc consts -- 5.9752 5.7353 6.0307 IR Inten -- 16.7196 15.2043 16.2551 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.03 0.02 0.42 0.20 -0.17 0.01 0.00 0.00 2 6 0.00 0.01 0.02 0.00 -0.04 -0.03 0.00 0.00 0.00 3 1 -0.01 0.02 -0.23 0.02 -0.04 0.65 0.00 0.00 0.01 4 1 0.05 -0.04 0.02 -0.41 0.30 -0.15 -0.01 0.01 0.00 5 6 -0.01 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 6 1 0.09 -0.04 0.94 0.02 -0.01 0.21 0.00 0.00 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.01 -0.01 0.18 0.01 -0.01 0.06 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.07 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.39 0.15 13 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.09 0.82 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.21 -0.12 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3124.1309 3139.7412 3153.2862 Red. masses -- 1.0997 1.1012 1.1027 Frc consts -- 6.3237 6.3961 6.4602 IR Inten -- 18.3809 15.2828 16.5315 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 -0.39 -0.18 0.13 0.63 0.31 -0.24 2 6 0.00 0.00 0.00 0.00 0.04 -0.08 -0.09 0.01 0.01 3 1 0.00 0.00 -0.01 0.02 -0.03 0.71 -0.02 0.00 -0.02 4 1 0.00 0.00 0.00 0.41 -0.30 0.13 0.50 -0.39 0.19 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.00 0.11 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.08 0.12 0.00 0.02 -0.03 0.00 -0.02 0.04 11 6 -0.05 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.03 -0.44 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.67 0.51 -0.25 0.01 0.01 0.00 -0.01 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3178.3707 3727.0181 3860.4247 Red. masses -- 1.0883 1.0672 1.0683 Frc consts -- 6.4773 8.7340 9.3800 IR Inten -- 18.5097 155.2309 68.3221 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.55 0.82 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.00 17 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.96 -0.25 0.07 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.06 -0.01 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.93 0.16 -0.31 -0.02 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 864.241981424.063502094.35141 X 0.99999 -0.00042 0.00374 Y 0.00041 1.00000 0.00226 Z -0.00374 -0.00226 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10022 0.06082 0.04136 Rotational constants (GHZ): 2.08824 1.26732 0.86172 Zero-point vibrational energy 428978.5 (Joules/Mol) 102.52831 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.63 92.02 132.06 209.92 255.63 (Kelvin) 273.22 286.63 337.15 351.12 390.40 444.27 532.22 633.79 650.78 715.14 788.14 802.15 832.36 1260.04 1313.65 1364.66 1403.21 1449.10 1464.29 1492.83 1523.35 1615.63 1673.62 1680.44 1699.04 1829.01 1896.92 1944.52 1999.84 2013.40 2028.70 2044.04 2069.69 2112.36 2128.94 2139.54 2145.56 2165.83 4324.84 4355.53 4401.32 4406.52 4417.60 4494.92 4517.38 4536.87 4572.96 5362.34 5554.28 Zero-point correction= 0.163389 (Hartree/Particle) Thermal correction to Energy= 0.175037 Thermal correction to Enthalpy= 0.175981 Thermal correction to Gibbs Free Energy= 0.125281 Sum of electronic and zero-point Energies= -497.672031 Sum of electronic and thermal Energies= -497.660384 Sum of electronic and thermal Enthalpies= -497.659439 Sum of electronic and thermal Free Energies= -497.710140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.837 40.666 106.709 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.334 Vibrational 108.060 34.704 35.383 Vibration 1 0.594 1.981 5.222 Vibration 2 0.597 1.972 4.331 Vibration 3 0.602 1.955 3.622 Vibration 4 0.617 1.907 2.725 Vibration 5 0.628 1.870 2.353 Vibration 6 0.633 1.854 2.229 Vibration 7 0.637 1.841 2.140 Vibration 8 0.654 1.788 1.846 Vibration 9 0.659 1.773 1.773 Vibration 10 0.675 1.726 1.588 Vibration 11 0.698 1.657 1.369 Vibration 12 0.742 1.534 1.080 Vibration 13 0.800 1.382 0.825 Vibration 14 0.811 1.356 0.789 Vibration 15 0.853 1.257 0.666 Vibration 16 0.903 1.145 0.549 Vibration 17 0.913 1.123 0.529 Vibration 18 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.237147D-57 -57.624982 -132.686423 Total V=0 0.337836D+18 17.528705 40.361336 Vib (Bot) 0.334397D-71 -71.475738 -164.578969 Vib (Bot) 1 0.507731D+01 0.705634 1.624782 Vib (Bot) 2 0.322738D+01 0.508849 1.171669 Vib (Bot) 3 0.223934D+01 0.350120 0.806182 Vib (Bot) 4 0.139137D+01 0.143442 0.330288 Vib (Bot) 5 0.113136D+01 0.053602 0.123424 Vib (Bot) 6 0.105397D+01 0.022826 0.052560 Vib (Bot) 7 0.100119D+01 0.000516 0.001189 Vib (Bot) 8 0.838920D+00 -0.076279 -0.175640 Vib (Bot) 9 0.801997D+00 -0.095827 -0.220651 Vib (Bot) 10 0.711753D+00 -0.147671 -0.340024 Vib (Bot) 11 0.612809D+00 -0.212675 -0.489702 Vib (Bot) 12 0.492202D+00 -0.307857 -0.708866 Vib (Bot) 13 0.392279D+00 -0.406405 -0.935783 Vib (Bot) 14 0.378420D+00 -0.422025 -0.971749 Vib (Bot) 15 0.331524D+00 -0.479485 -1.104056 Vib (Bot) 16 0.287095D+00 -0.541974 -1.247941 Vib (Bot) 17 0.279447D+00 -0.553700 -1.274942 Vib (Bot) 18 0.263791D+00 -0.578739 -1.332596 Vib (V=0) 0.476375D+04 3.677949 8.468790 Vib (V=0) 1 0.560187D+01 0.748333 1.723100 Vib (V=0) 2 0.376588D+01 0.575866 1.325981 Vib (V=0) 3 0.279448D+01 0.446301 1.027647 Vib (V=0) 4 0.197848D+01 0.296332 0.682330 Vib (V=0) 5 0.173693D+01 0.239781 0.552117 Vib (V=0) 6 0.166655D+01 0.221819 0.510757 Vib (V=0) 7 0.161910D+01 0.209273 0.481869 Vib (V=0) 8 0.147662D+01 0.169269 0.389756 Vib (V=0) 9 0.144509D+01 0.159895 0.368173 Vib (V=0) 10 0.136982D+01 0.136664 0.314682 Vib (V=0) 11 0.129091D+01 0.110895 0.255345 Vib (V=0) 12 0.120161D+01 0.079765 0.183666 Vib (V=0) 13 0.113552D+01 0.055194 0.127089 Vib (V=0) 14 0.112706D+01 0.051946 0.119611 Vib (V=0) 15 0.109992D+01 0.041362 0.095240 Vib (V=0) 16 0.107656D+01 0.032039 0.073773 Vib (V=0) 17 0.107279D+01 0.030516 0.070265 Vib (V=0) 18 0.106532D+01 0.027480 0.063275 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.574716D+06 5.759454 13.261632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002646 -0.000000074 -0.000000603 2 6 -0.000002538 -0.000006098 0.000000216 3 1 -0.000001027 0.000000106 -0.000000537 4 1 -0.000001806 -0.000001205 -0.000000504 5 6 0.000012427 0.000005062 -0.000004131 6 1 -0.000002059 -0.000000268 0.000000162 7 6 -0.000003108 -0.000003488 -0.000001715 8 1 -0.000000410 -0.000000097 -0.000000280 9 6 0.000002294 0.000000794 0.000001265 10 1 0.000000014 0.000001251 0.000001861 11 6 -0.000000018 0.000002045 -0.000000140 12 1 0.000001782 0.000002499 0.000001724 13 1 -0.000000295 0.000001618 0.000000671 14 1 -0.000000017 0.000001967 0.000001535 15 8 -0.000008860 -0.000005551 0.000001470 16 8 -0.000000580 0.000002489 -0.000000102 17 1 0.000002068 -0.000003599 -0.000002072 18 8 0.000007240 0.000006320 0.000000476 19 8 -0.000003581 -0.000000629 -0.000001184 20 1 0.000001119 -0.000003143 0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012427 RMS 0.000003119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009149 RMS 0.000001703 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 --- 0.00029 0.00122 0.00181 0.00345 0.00423 Eigenvalues --- 0.00732 0.01158 0.02128 0.03772 0.04123 Eigenvalues --- 0.04400 0.04488 0.04788 0.05377 0.05481 Eigenvalues --- 0.05670 0.06009 0.06724 0.07569 0.11089 Eigenvalues --- 0.12024 0.12377 0.13173 0.13389 0.13958 Eigenvalues --- 0.14709 0.16084 0.16929 0.18606 0.18921 Eigenvalues --- 0.20354 0.20458 0.24838 0.26149 0.27579 Eigenvalues --- 0.29406 0.29968 0.31595 0.32272 0.32532 Eigenvalues --- 0.33165 0.33839 0.34040 0.34166 0.34571 Eigenvalues --- 0.34776 0.35043 0.35413 0.35832 0.39304 Eigenvalues --- 0.44770 0.49875 0.53392 0.55061 Angle between quadratic step and forces= 80.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019866 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R2 2.06060 0.00000 0.00000 0.00000 0.00000 2.06059 R3 2.05634 0.00000 0.00000 0.00000 0.00000 2.05635 R4 2.87001 -0.00001 0.00000 -0.00002 -0.00002 2.86999 R5 2.06628 0.00000 0.00000 0.00000 0.00000 2.06628 R6 2.89970 0.00000 0.00000 -0.00001 -0.00001 2.89970 R7 2.69290 0.00001 0.00000 0.00004 0.00004 2.69294 R8 2.07097 0.00000 0.00000 0.00000 0.00000 2.07098 R9 2.80899 0.00000 0.00000 0.00001 0.00001 2.80899 R10 2.71096 0.00000 0.00000 -0.00002 -0.00002 2.71094 R11 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R12 2.79950 0.00000 0.00000 0.00000 0.00000 2.79950 R13 2.07232 0.00000 0.00000 0.00000 0.00000 2.07232 R14 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R15 2.05843 0.00000 0.00000 0.00000 0.00000 2.05844 R16 2.70561 0.00000 0.00000 -0.00001 -0.00001 2.70559 R17 1.81625 0.00000 0.00000 0.00000 0.00000 1.81625 R18 2.68986 0.00001 0.00000 0.00001 0.00001 2.68987 R19 1.83006 0.00000 0.00000 0.00000 0.00000 1.83005 A1 1.88866 0.00000 0.00000 0.00000 0.00000 1.88865 A2 1.90044 0.00000 0.00000 -0.00001 -0.00001 1.90042 A3 1.92385 0.00000 0.00000 0.00000 0.00000 1.92385 A4 1.89702 0.00000 0.00000 0.00000 0.00000 1.89702 A5 1.92592 0.00000 0.00000 0.00003 0.00003 1.92594 A6 1.92719 0.00000 0.00000 -0.00001 -0.00001 1.92718 A7 1.93734 0.00000 0.00000 0.00000 0.00000 1.93734 A8 1.94374 0.00000 0.00000 0.00001 0.00001 1.94375 A9 1.81768 0.00000 0.00000 0.00000 0.00000 1.81768 A10 1.90666 0.00000 0.00000 0.00003 0.00003 1.90668 A11 1.88588 0.00000 0.00000 -0.00003 -0.00003 1.88586 A12 1.97083 0.00000 0.00000 -0.00002 -0.00002 1.97081 A13 1.90230 0.00000 0.00000 -0.00002 -0.00002 1.90228 A14 1.94695 0.00000 0.00000 0.00001 0.00001 1.94695 A15 1.97295 0.00000 0.00000 0.00001 0.00001 1.97297 A16 1.93222 0.00000 0.00000 -0.00001 -0.00001 1.93221 A17 1.86431 0.00000 0.00000 0.00000 0.00000 1.86430 A18 1.84318 0.00000 0.00000 0.00001 0.00001 1.84319 A19 2.06954 0.00000 0.00000 0.00001 0.00001 2.06955 A20 2.10387 0.00000 0.00000 0.00001 0.00001 2.10388 A21 2.08356 0.00000 0.00000 -0.00001 -0.00001 2.08355 A22 1.93528 0.00000 0.00000 0.00002 0.00002 1.93529 A23 1.94233 0.00000 0.00000 0.00000 0.00000 1.94233 A24 1.95070 0.00000 0.00000 -0.00001 -0.00001 1.95069 A25 1.85631 0.00000 0.00000 0.00000 0.00000 1.85631 A26 1.87722 0.00000 0.00000 -0.00001 -0.00001 1.87720 A27 1.89831 0.00000 0.00000 0.00000 0.00000 1.89831 A28 1.89442 0.00000 0.00000 -0.00001 -0.00001 1.89441 A29 1.75319 0.00000 0.00000 0.00001 0.00001 1.75320 A30 1.91823 0.00000 0.00000 0.00000 0.00000 1.91823 A31 1.76899 0.00001 0.00000 0.00003 0.00003 1.76901 D1 -1.10864 0.00000 0.00000 0.00022 0.00022 -1.10842 D2 1.01992 0.00000 0.00000 0.00027 0.00027 1.02019 D3 -3.13401 0.00000 0.00000 0.00025 0.00025 -3.13376 D4 3.08949 0.00000 0.00000 0.00020 0.00020 3.08969 D5 -1.06514 0.00000 0.00000 0.00025 0.00025 -1.06489 D6 1.06412 0.00000 0.00000 0.00023 0.00023 1.06435 D7 0.99189 0.00000 0.00000 0.00019 0.00019 0.99208 D8 3.12044 0.00000 0.00000 0.00024 0.00024 3.12068 D9 -1.03349 0.00000 0.00000 0.00022 0.00022 -1.03326 D10 1.02424 0.00000 0.00000 0.00005 0.00005 1.02429 D11 -1.11465 0.00000 0.00000 0.00007 0.00007 -1.11458 D12 3.09444 0.00000 0.00000 0.00004 0.00004 3.09448 D13 -3.11272 0.00000 0.00000 0.00008 0.00008 -3.11264 D14 1.03158 0.00000 0.00000 0.00010 0.00010 1.03168 D15 -1.04252 0.00000 0.00000 0.00008 0.00008 -1.04244 D16 -1.01372 0.00000 0.00000 0.00006 0.00006 -1.01367 D17 3.13058 0.00000 0.00000 0.00007 0.00007 3.13065 D18 1.05648 0.00000 0.00000 0.00005 0.00005 1.05653 D19 2.79749 0.00000 0.00000 -0.00006 -0.00006 2.79743 D20 0.73641 0.00000 0.00000 -0.00005 -0.00005 0.73635 D21 -1.37444 0.00000 0.00000 -0.00006 -0.00006 -1.37450 D22 -0.46429 0.00000 0.00000 0.00028 0.00028 -0.46401 D23 2.92280 0.00000 0.00000 0.00021 0.00021 2.92300 D24 -2.58592 0.00000 0.00000 0.00030 0.00030 -2.58563 D25 0.80116 0.00000 0.00000 0.00023 0.00023 0.80139 D26 1.68559 0.00000 0.00000 0.00030 0.00030 1.68589 D27 -1.21051 0.00000 0.00000 0.00023 0.00023 -1.21028 D28 -1.51549 0.00000 0.00000 0.00003 0.00003 -1.51546 D29 0.57664 0.00000 0.00000 0.00002 0.00002 0.57665 D30 2.63443 0.00000 0.00000 0.00001 0.00001 2.63443 D31 1.31011 0.00000 0.00000 0.00025 0.00025 1.31036 D32 -0.75245 0.00000 0.00000 0.00024 0.00024 -0.75221 D33 -2.87870 0.00000 0.00000 0.00024 0.00024 -2.87846 D34 -1.58403 0.00000 0.00000 0.00017 0.00017 -1.58386 D35 2.63659 0.00000 0.00000 0.00017 0.00017 2.63676 D36 0.51034 0.00000 0.00000 0.00017 0.00017 0.51051 D37 -2.39224 0.00000 0.00000 0.00002 0.00002 -2.39222 D38 1.55388 0.00000 0.00000 -0.00004 -0.00004 1.55384 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000970 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.481175D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0882 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0934 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5345 -DE/DX = 0.0 ! ! R7 R(5,15) 1.425 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0959 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4865 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4346 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0833 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4814 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0966 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0923 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0893 -DE/DX = 0.0 ! ! R16 R(15,16) 1.4317 -DE/DX = 0.0 ! ! R17 R(16,17) 0.9611 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4234 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9684 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.212 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.887 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2283 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.6913 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.3469 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4198 -DE/DX = 0.0 ! ! A7 A(2,5,6) 111.0012 -DE/DX = 0.0 ! ! A8 A(2,5,7) 111.3681 -DE/DX = 0.0 ! ! A9 A(2,5,15) 104.1456 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.2433 -DE/DX = 0.0 ! ! A11 A(6,5,15) 108.0532 -DE/DX = 0.0 ! ! A12 A(7,5,15) 112.9202 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9936 -DE/DX = 0.0 ! ! A14 A(5,7,9) 111.5518 -DE/DX = 0.0 ! ! A15 A(5,7,18) 113.0419 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.708 -DE/DX = 0.0 ! ! A17 A(8,7,18) 106.817 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.6065 -DE/DX = 0.0 ! ! A19 A(7,9,10) 118.5761 -DE/DX = 0.0 ! ! A20 A(7,9,11) 120.5427 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.3789 -DE/DX = 0.0 ! ! A22 A(9,11,12) 110.8831 -DE/DX = 0.0 ! ! A23 A(9,11,13) 111.2872 -DE/DX = 0.0 ! ! A24 A(9,11,14) 111.7667 -DE/DX = 0.0 ! ! A25 A(12,11,13) 106.3589 -DE/DX = 0.0 ! ! A26 A(12,11,14) 107.5565 -DE/DX = 0.0 ! ! A27 A(13,11,14) 108.7651 -DE/DX = 0.0 ! ! A28 A(5,15,16) 108.5421 -DE/DX = 0.0 ! ! A29 A(15,16,17) 100.4503 -DE/DX = 0.0 ! ! A30 A(7,18,19) 109.9062 -DE/DX = 0.0 ! ! A31 A(18,19,20) 101.3554 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -63.5202 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 58.4371 -DE/DX = 0.0 ! ! D3 D(1,2,5,15) -179.5655 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 177.0147 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -61.028 -DE/DX = 0.0 ! ! D6 D(3,2,5,15) 60.9694 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 56.8309 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 178.7882 -DE/DX = 0.0 ! ! D9 D(4,2,5,15) -59.2144 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 58.6845 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -63.8646 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) 177.2984 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -178.3458 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 59.1052 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) -59.7319 -DE/DX = 0.0 ! ! D16 D(15,5,7,8) -58.0821 -DE/DX = 0.0 ! ! D17 D(15,5,7,9) 179.3689 -DE/DX = 0.0 ! ! D18 D(15,5,7,18) 60.5318 -DE/DX = 0.0 ! ! D19 D(2,5,15,16) 160.2845 -DE/DX = 0.0 ! ! D20 D(6,5,15,16) 42.193 -DE/DX = 0.0 ! ! D21 D(7,5,15,16) -78.7497 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) -26.6019 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) 167.4638 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -148.1625 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 45.9032 -DE/DX = 0.0 ! ! D26 D(18,7,9,10) 96.5772 -DE/DX = 0.0 ! ! D27 D(18,7,9,11) -69.357 -DE/DX = 0.0 ! ! D28 D(5,7,18,19) -86.8311 -DE/DX = 0.0 ! ! D29 D(8,7,18,19) 33.039 -DE/DX = 0.0 ! ! D30 D(9,7,18,19) 150.9415 -DE/DX = 0.0 ! ! D31 D(7,9,11,12) 75.0639 -DE/DX = 0.0 ! ! D32 D(7,9,11,13) -43.1121 -DE/DX = 0.0 ! ! D33 D(7,9,11,14) -164.9372 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) -90.7585 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 151.0655 -DE/DX = 0.0 ! ! D36 D(10,9,11,14) 29.2404 -DE/DX = 0.0 ! ! D37 D(5,15,16,17) -137.0652 -DE/DX = 0.0 ! ! D38 D(7,18,19,20) 89.0309 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE226\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\26-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\H,0.5033298014,2.7461749459,0.0069918181\C,-0.428249 8872,2.3080888924,0.3597543601\H,-0.3921903417,2.2616433785,1.44858789 56\H,-1.254221645,2.9524638734,0.0653611745\C,-0.6079349005,0.91693613 14,-0.2224783841\H,-0.6983135919,0.9565581084,-1.311446273\C,0.5612854 588,-0.0023681594,0.1548326248\H,0.6296059497,-0.0625835082,1.24695386 35\C,1.8425795407,0.4773099158,-0.4263155857\H,1.8110053986,1.06735450 24,-1.3343143417\C,3.1339658904,-0.0889312825,0.0279226763\H,3.2882166 902,-1.0923983323,-0.3866197211\H,3.1589619425,-0.1977571477,1.1145294 514\H,3.9767272741,0.5277112819,-0.2819597419\O,-1.8545780036,0.475590 9365,0.3083524571\O,-2.3442595342,-0.5935791442,-0.508336508\H,-3.2718 84412,-0.3511067732,-0.5751917165\O,0.3980855959,-1.3442807633,-0.3254 321552\O,-0.3471613533,-2.1087061984,0.6160347937\H,-1.2542858733,-1.9 453136574,0.3189263121\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.835 4207\S2=0.754844\S2-1=0.\S2A=0.750018\RMSD=4.310e-09\RMSF=3.119e-06\Ze roPoint=0.1633893\Thermal=0.1750371\Dipole=-0.4099909,1.166859,-0.2939 683\DipoleDeriv=-0.053493,-0.0728179,0.0435862,-0.0745768,0.0542028,-0 .0053611,0.0467533,0.0118579,0.0433401,-0.0172725,-0.0228344,-0.007032 8,-0.0291262,-0.0693175,-0.0312117,0.0173215,0.0033505,0.0959304,0.078 7131,0.0071121,-0.011969,0.0031387,0.0483029,0.0484603,-0.0102281,-0.0 254659,-0.1019936,-0.0430164,0.1282965,-0.0338253,0.0756123,-0.0273992 ,0.0085188,-0.0429761,0.0132648,0.0536747,0.7004844,0.1542219,0.004876 6,0.0357494,0.2835717,-0.033651,-0.1417899,-0.0662705,0.2703263,-0.020 1155,-0.0204683,-0.0317082,0.0151458,0.0252641,-0.0270628,0.0219024,0. 0313754,-0.1160397,0.3261132,-0.0507074,-0.0085005,0.1334704,0.6050527 ,0.0119623,0.0147882,0.1663774,0.2188719,0.0180265,0.0205111,-0.004034 3,-0.0190985,-0.0003693,0.0332709,-0.0247451,-0.0323649,-0.1013094,0.1 095144,-0.0841043,0.0263257,-0.0780131,-0.1762699,-0.1611689,0.0103889 ,-0.2070336,0.0408574,-0.0277083,0.0149012,-0.033237,0.0166377,0.05806 69,0.0963401,-0.0115958,0.1241431,-0.0367559,-0.0347514,0.0489045,-0.0 105426,0.1197488,0.051486,0.0331599,0.0309075,0.0345004,0.0627264,0.02 25629,0.0105357,-0.0128203,0.0739622,-0.0532557,-0.0528792,-0.00434,-0 .0602965,0.0543116,0.0343995,0.0092146,0.0312486,-0.0017405,0.0756251, 0.0099581,-0.0383116,0.0265947,-0.1201048,-0.1020404,-0.0605241,0.0292 858,-0.1077227,0.0123671,0.0392312,0.0291898,0.0449444,0.059031,-0.582 7858,0.0632865,0.0534936,0.0513889,-0.1654477,0.0659012,0.1835631,0.11 22309,-0.1986213,-0.4059843,-0.1578119,-0.041442,-0.1316245,-0.3823281 ,0.0341747,-0.1319194,-0.0182329,-0.3074184,0.2795306,0.0580981,0.0062 439,0.054839,0.215828,-0.0257308,0.0013043,-0.0356655,0.3100214,-0.205 8441,0.1660933,-0.0806475,0.0432679,-0.4816844,0.0107132,-0.0872889,-0 .1657945,-0.2231538,-0.4225348,-0.1385727,0.0595741,-0.0997774,-0.4277 364,-0.0629518,0.070847,0.0296709,-0.2141404,0.3462018,-0.0733345,0.02 11249,-0.0812815,0.3540411,0.0083267,0.0662288,0.012814,0.210446\Polar =96.1469518,4.7547762,87.6255628,0.055863,-0.8528087,71.1956599\PG=C01 [X(C5H11O4)]\NImag=0\\0.26651151,0.10274547,0.09775790,-0.08481290,-0 .03708871,0.07879391,-0.24602334,-0.09262971,0.07774898,0.59261865,-0. 09498234,-0.09091442,0.03621186,-0.01199442,0.49973330,0.07703038,0.03 505002,-0.07542054,-0.00410613,-0.03906249,0.55808983,0.00224604,-0.00 040734,0.02836707,-0.04780248,0.00185838,-0.00840757,0.04616397,0.0017 9906,-0.00132050,0.01310749,0.00131114,-0.04918990,0.01566699,-0.00081 792,0.05285506,-0.00118232,0.00038256,-0.00880972,-0.00877750,0.013930 64,-0.31312385,0.00965244,-0.01253538,0.34056023,-0.01840966,0.0163064 3,-0.00842314,-0.20575249,0.12348483,-0.05819788,0.00007927,-0.0011163 8,0.00062683,0.21990177,-0.01033866,0.00887481,-0.00490785,0.12025443, -0.13925958,0.04400210,0.00011256,-0.00106399,0.00023594,-0.13303913,0 .15272160,0.00822073,-0.00759169,0.00241127,-0.05890699,0.04488714,-0. 06945348,-0.02531891,0.01885375,-0.00701299,0.06358325,-0.04589607,0.0 7059401,-0.00370767,-0.02514930,-0.01242820,-0.07665411,-0.00747863,-0 .00668412,-0.00157243,-0.00053835,-0.00021963,0.00269068,0.02498984,0. 01230808,0.45888169,0.00000694,-0.00833535,-0.00359962,0.00175577,-0.1 7266218,-0.04594789,-0.00054119,0.00150171,-0.00038932,-0.00449692,-0. 02043150,-0.00918354,-0.00772451,0.47847831,0.00123440,0.01364843,0.00 381302,-0.00123048,-0.04340301,-0.10504934,-0.00453661,-0.03438042,-0. 01440163,0.00175915,0.00946952,0.00308640,0.01948117,0.03071978,0.6273 4509,0.00015664,0.00010953,-0.00011959,0.00005560,0.00086710,-0.004047 49,0.00050576,-0.00092496,-0.00023639,0.00027795,-0.00011099,0.0006629 2,-0.05152805,0.00200648,-0.03450936,0.06581992,-0.00014513,0.00109258 ,0.00078530,-0.00234764,0.00062342,-0.03146673,-0.00077852,-0.00546146 ,-0.00232345,0.00047039,0.00129273,0.00051650,0.00563401,-0.04909063,0 .00623137,-0.00060236,0.05371179,-0.00034293,-0.00038526,0.00012077,-0 .00161905,-0.00021103,-0.00804675,-0.00006954,-0.00130514,0.00063287,0 .00044665,-0.00018482,0.00040881,-0.02752075,0.01087605,-0.30031301,0. 02341874,-0.01089099,0.32879911,-0.00046908,-0.00046242,0.00046475,0.0 0926784,0.00253989,0.00254840,-0.00001911,-0.00076493,-0.00075659,-0.0 0043244,-0.00413160,-0.00158238,-0.12432853,0.03307327,-0.02930194,-0. 00308901,0.00552607,-0.00173995,0.49415527,0.00028327,-0.00009927,0.00 042368,0.01996483,-0.02433994,0.00583349,0.00035564,0.00166704,0.00114 087,-0.00083478,-0.00289939,-0.00141755,0.04745830,-0.10247763,0.02280 944,0.00169490,-0.00067407,-0.00088004,-0.01442968,0.39630322,0.000245 18,0.00034791,0.00018279,0.00888650,-0.00888849,0.00303488,0.00131218, -0.00172183,0.00037282,0.00033087,-0.00292654,-0.00099368,-0.03037774, 0.02543061,-0.10216850,-0.02638705,0.02237561,-0.01020615,-0.02481477, -0.04923868,0.59962632,-0.00001200,0.00009610,0.00009004,0.00050964,-0 .00136457,-0.00027171,0.00017085,0.00032965,0.00060623,0.00000449,-0.0 0016124,0.00027004,-0.00281386,0.00523951,-0.02813979,-0.00358261,0.00 307016,-0.00112135,-0.05208514,0.00760398,-0.01288041,0.05480777,-0.00 002818,-0.00000939,0.00006318,-0.00034867,0.00104113,0.00119797,0.0002 5120,-0.00043830,-0.00063707,-0.00011257,0.00019547,-0.00029113,0.0021 9425,-0.00155411,0.01959910,0.00272502,-0.00195149,0.00063453,0.004917 77,-0.04196638,0.02693390,-0.00280483,0.06221039,-0.00009699,-0.000040 21,-0.00000872,0.00014648,-0.00007320,0.00055590,-0.00008431,0.0006035 7,0.00037022,0.00000277,0.00006620,0.00036837,0.00025829,0.00167166,-0 .00994003,-0.00069942,0.00073694,0.00041485,-0.01945952,0.01826659,-0. 29204381,0.01752945,-0.01538325,0.32330158,-0.00098825,0.00080461,0.00 022204,-0.00073110,0.00064093,0.00069650,-0.00015561,0.00003673,0.0002 0421,0.00002040,-0.00012459,-0.00006516,-0.02793441,-0.00559002,0.0112 6943,0.00156913,-0.00118041,0.00037320,-0.18928671,-0.02420322,0.04762 733,0.00101268,-0.00170161,0.00226654,0.52258370,0.00104506,-0.0008064 8,-0.00081187,0.00142606,-0.00096144,0.00010695,-0.00028689,-0.0000259 3,0.00007134,0.00047020,0.00010577,-0.00005735,0.00981301,0.00983601,- 0.00707622,0.00092564,-0.00003206,0.00024474,-0.02299018,-0.06697814,0 .03295629,-0.00576754,-0.00209080,0.00502462,-0.03329560,0.30031803,0. 00048460,0.00055739,0.00022904,0.00017013,-0.00089838,0.00040029,0.000 05483,0.00025595,-0.00005655,0.00027088,0.00025554,0.00001467,-0.00548 847,-0.00573093,0.00341708,-0.00122697,-0.00011188,0.00036814,0.048141 70,0.03705786,-0.10258992,0.02697803,0.01136011,-0.01025439,-0.0064785 5,-0.24374668,0.43015375,-0.00001932,0.00034767,0.00028871,-0.00035665 ,0.00007962,0.00004888,0.00011417,-0.00013374,-0.00012542,0.00001446,0 .00008670,-0.00003553,0.00105120,-0.00101947,0.00218022,-0.00049319,0. 00002232,-0.00075444,0.00377516,-0.01196316,0.02161231,-0.00348249,-0. 00125584,0.00113473,-0.05623575,0.00645800,-0.00534190,0.05786121,0.00 078091,-0.00028356,-0.00047015,-0.00009305,-0.00023673,-0.00021837,0.0 0009523,-0.00002336,-0.00007717,-0.00001268,0.00006697,-0.00002831,0.0 0103701,-0.00036360,-0.00039911,-0.00053067,0.00029510,-0.00023786,0.0 0056711,-0.00077795,0.01091398,-0.00079037,0.00009423,-0.00109033,0.00 678163,-0.11093250,0.14513773,-0.00713851,0.11267431,0.00023224,-0.000 71779,-0.00032707,0.00024419,0.00014781,0.00001012,-0.00012500,0.00002 194,0.00011091,-0.00018085,-0.00015346,0.00005053,-0.00086143,0.000890 93,0.00021118,0.00063476,-0.00029714,0.00022146,-0.00302202,0.00411483 ,-0.00492847,0.00170873,0.00098825,-0.00070938,-0.00411059,0.15302603, -0.24057572,0.00456165,-0.16121611,0.24894065,0.00002726,0.00025042,0. 00004002,0.00007994,-0.00029262,-0.00007960,0.00002946,0.00002378,-0.0 0001955,0.00009765,0.00008112,-0.00000330,-0.00096611,-0.00310419,0.00 161303,-0.00020512,0.00016515,-0.00023917,-0.02495655,0.01018724,-0.00 647125,0.00139069,0.00062964,-0.00065399,-0.20213449,0.05381131,-0.041 26565,0.00231562,-0.00208071,0.00184710,0.52393664,0.00015517,0.000256 11,0.00003617,0.00019983,-0.00039195,-0.00010381,0.00003266,0.00001918 ,-0.00003008,0.00010262,0.00004718,-0.00006191,-0.00093390,-0.00206628 ,0.00142372,-0.00024558,0.00005743,-0.00012437,-0.01290685,0.00797411, -0.00420068,0.00030169,0.00030897,0.00014065,0.05197693,-0.08353701,0. 03862329,0.01231566,-0.00047712,0.00249555,0.03827654,0.50292689,-0.00 008147,-0.00012654,-0.00007673,0.00039345,0.00004829,0.00007711,-0.000 05467,-0.00002764,-0.00002522,0.00003972,-0.00013408,-0.00007394,0.000 68253,0.00241346,-0.00175425,0.00005503,-0.00005343,0.00043244,0.01029 694,-0.00805729,0.00501818,0.00120513,-0.00041887,0.00088974,-0.040595 56,0.03912667,-0.08808031,-0.02172527,0.01189751,-0.00121225,-0.022508 52,-0.02309897,0.53964339,-0.00006360,-0.00014575,-0.00000413,-0.00006 479,0.00013033,0.00001622,-0.00001032,-0.00000608,0.00001939,-0.000085 46,-0.00001008,0.00003664,0.00013883,-0.00003447,-0.00010977,0.0000566 5,-0.00000311,0.00001262,0.00125935,0.00132715,-0.00079686,-0.00012990 ,-0.00015076,-0.00008877,-0.00993057,0.02633531,0.00751495,-0.00072823 ,-0.00018132,-0.00038292,-0.04527128,0.03303878,0.01606475,0.05171096, 0.00002401,0.00007485,0.00000136,0.00002522,-0.00002282,0.00000044,0.0 0000941,-0.00000067,-0.00001612,0.00004532,-0.00001038,-0.00001630,-0. 00013405,0.00015202,-0.00002215,-0.00001217,-0.00002234,-0.00000540,-0 .00059202,-0.00171269,0.00046800,0.00001527,0.00004815,-0.00006275,0.0 1097305,-0.01138909,0.00066152,0.00085176,-0.00011414,0.00010161,0.023 61551,-0.25150659,-0.09239096,-0.03568850,0.27798626,-0.00000324,-0.00 002574,-0.00001834,-0.00004455,0.00004647,-0.00003579,-0.00001652,-0.0 0000450,0.00001774,-0.00002133,0.00001231,0.00002284,0.00008859,0.0000 4186,0.00010744,0.00002009,-0.00000622,0.00000555,0.00067272,-0.000008 81,0.00034565,-0.00019125,-0.00020620,0.00006015,-0.00124070,0.0104808 9,0.00422190,-0.00038764,-0.00110335,-0.00110274,0.01151557,-0.0863648 4,-0.07822340,-0.01255842,0.09777030,0.08514327,-0.00005320,-0.0000966 3,-0.00002988,0.00009342,0.00004739,-0.00004362,-0.00005181,0.00002145 ,0.00005040,-0.00002422,-0.00002788,0.00003071,0.00000872,0.00034761,- 0.00007607,0.00008801,-0.00007917,0.00022737,0.00215492,0.00020032,-0. 00190046,-0.00040220,-0.00017693,0.00089971,-0.00076082,0.00596111,-0. 02894862,-0.00391706,0.00149095,-0.00112439,-0.04943335,-0.00321892,-0 .00356433,0.00017482,-0.00092714,0.00415825,0.05102579,0.00000149,-0.0 0000425,0.00009027,-0.00004319,0.00004209,0.00000665,0.00006657,0.0000 0126,-0.00005124,-0.00002893,-0.00001269,-0.00002408,-0.00006442,-0.00 002903,0.00002186,-0.00006292,0.00001066,-0.00008080,-0.00069111,0.000 39912,-0.00039066,0.00013026,0.00022511,-0.00037370,0.00302931,-0.0048 3092,0.01545473,0.00274294,-0.00016230,0.00096693,-0.00375672,-0.04363 152,0.02437713,0.00004177,0.00244678,-0.03038759,-0.00318115,0.0479460 2,-0.00002216,-0.00007386,-0.00004656,0.00001700,0.00004534,-0.0000582 6,-0.00003909,0.00000095,0.00004347,-0.00002686,0.00000335,0.00002434, 0.00021833,0.00001395,0.00041535,0.00019767,-0.00009111,0.00006140,0.0 0117402,0.00070577,0.00070025,-0.00086706,-0.00031963,0.00034773,-0.00 249391,0.00406746,-0.00886599,-0.00162242,-0.00109627,-0.00022400,-0.0 0160738,0.02442906,-0.30480505,0.00051523,0.00109155,-0.01368323,0.005 20543,-0.02815119,0.33241712,-0.00001614,0.00000662,-0.00000198,-0.000 09315,-0.00004906,-0.00003020,0.00000851,0.00000145,0.00001739,-0.0000 2442,0.00007178,0.00002247,-0.00004239,-0.00125223,0.00061161,-0.00006 164,0.00005528,-0.00008840,-0.00341211,0.00269178,-0.00360130,0.000305 61,0.00018057,-0.00012282,-0.02259160,-0.01525971,0.01098059,0.0013290 2,0.00057156,-0.00005067,-0.20393687,-0.11909262,0.05772119,0.00357613 ,0.00216779,-0.00155634,0.00118472,0.00185406,-0.00034203,0.22443333,- 0.00000069,-0.00004082,0.00001171,-0.00001516,0.00007927,-0.00000984,0 .00000023,-0.00000749,-0.00000547,-0.00002399,-0.00001066,0.00000420,0 .00026264,0.00044939,-0.00021654,0.00001514,-0.00001553,0.00002758,0.0 0267898,-0.00150765,0.00105796,-0.00011739,-0.00012580,0.00002083,0.01 391089,0.00795552,-0.00579591,-0.00071280,0.00048421,-0.00029983,-0.12 057821,-0.13310368,0.04661281,-0.02286255,-0.01664968,0.00968591,0.000 05033,-0.00191441,-0.00023075,0.12758222,0.14416259,0.00000274,-0.0000 1245,0.00003404,0.00000339,0.00001537,-0.00004182,0.00000378,0.0000151 8,-0.00000393,-0.00001525,-0.00000042,0.00000753,-0.00001723,-0.000182 40,0.00051174,0.00004859,-0.00005678,-0.00000446,-0.00070348,0.0010734 1,-0.00029187,-0.00029824,-0.00005893,0.00042274,-0.00749596,-0.006920 56,0.00329931,0.00025207,-0.00094481,0.00022031,0.05805222,0.04650744, -0.07243236,-0.01014565,-0.00748994,0.00344350,0.02446270,0.01847906,- 0.00648153,-0.06386126,-0.05071001,0.07114062,0.00009259,0.00026661,-0 .00037282,-0.01137753,-0.01638243,0.00045537,0.00053032,0.00080303,0.0 0024238,0.00101596,0.00070461,-0.00002591,-0.17101326,-0.00315724,0.08 241700,-0.01329965,-0.00942756,0.00965082,-0.04280897,-0.01826422,0.01 988517,0.00225001,-0.00081648,-0.00025645,-0.00459365,0.00717647,-0.00 499077,0.00016886,-0.00023372,0.00013520,-0.00149633,-0.00161972,0.001 96278,-0.00018348,0.00022738,-0.00002237,0.00008466,-0.00000769,-0.000 15738,-0.00094336,0.00037652,-0.00023828,0.34280812,-0.00077706,-0.004 04532,-0.00245343,-0.03375657,-0.02296793,0.00745583,-0.00017187,0.001 06434,0.00040524,-0.00101884,0.00179525,0.00103474,-0.03641960,-0.0642 5479,0.01187033,-0.00772738,-0.00336036,0.00275127,0.01160715,0.009805 79,-0.00910683,-0.00107852,0.00065283,-0.00082612,0.00281995,-0.002041 37,0.00169281,0.00021291,-0.00003841,-0.00011799,0.00064352,0.00051617 ,-0.00053813,0.00000648,-0.00002434,-0.00000382,-0.00007529,0.00000495 ,0.00001689,0.00030408,-0.00010456,0.00007530,0.12451086,0.23551607,-0 .00121438,-0.00355463,-0.00098537,-0.01275283,-0.00596524,0.00638712,- 0.00092062,0.00003227,0.00055667,-0.00006604,0.00033341,0.00021088,0.0 4450596,-0.01203135,-0.11601464,0.04072458,0.01371392,-0.01783832,0.00 241330,-0.00048342,0.00522344,0.00085168,-0.00124412,0.00119195,-0.000 19551,-0.00012311,0.00109536,-0.00073454,-0.00016423,0.00024020,-0.000 10025,0.00013142,0.00017951,0.00006735,-0.00003130,-0.00001949,0.00012 103,-0.00004311,0.00005254,0.00008084,-0.00003647,-0.00002468,-0.04803 680,0.11836294,0.23938820,0.00038061,-0.00223722,-0.00088708,-0.008448 07,0.00005586,0.00301968,-0.00011387,0.00006738,-0.00008329,0.00029391 ,-0.00009438,0.00026435,-0.00902580,-0.03631544,-0.03318159,0.00260473 ,0.00113471,-0.00075605,0.00031184,-0.00039365,0.00008984,-0.00002341, -0.00004977,0.00003098,0.00042620,-0.00015953,0.00029440,-0.00003483,- 0.00002261,-0.00003644,0.00005566,0.00010348,0.00005290,-0.00002563,0. 00004316,-0.00002392,-0.00000045,-0.00000293,-0.00001891,-0.00002534,- 0.00003805,-0.00000378,-0.09684457,-0.06041218,-0.02530727,0.61130296, -0.00031534,-0.00219814,-0.00148334,-0.00880907,0.00076009,0.00403421, 0.00026987,0.00026154,-0.00006813,0.00018264,0.00097626,0.00025005,-0. 00399928,-0.02465922,-0.01009189,0.00253294,0.00179188,-0.00094639,0.0 0170029,-0.00058978,0.00005477,-0.00022749,0.00000320,0.00013495,0.000 16433,0.00027793,0.00022116,0.00007894,-0.00001500,-0.00018815,0.00001 102,0.00000336,-0.00006856,-0.00006645,0.00002883,0.00002549,-0.000020 10,-0.00003714,-0.00002281,0.00001507,0.00000739,-0.00001052,-0.041748 67,-0.14767712,-0.10219182,-0.07463844,0.24795259,0.00035672,0.0001163 0,0.00025856,0.00067197,0.00269549,0.00137691,0.00044412,0.00065223,0. 00043376,0.00011927,-0.00008692,-0.00018006,0.00152136,0.00567142,0.00 877788,-0.00088734,0.00155401,0.00347461,-0.00060501,0.00020256,0.0003 9141,0.00028697,-0.00014476,0.00006887,0.00010354,-0.00009612,0.000057 99,-0.00004518,-0.00000650,-0.00000638,0.00000855,0.00003520,-0.000011 02,-0.00001105,0.00002029,-0.00002044,0.00000132,0.00000322,0.00000606 ,-0.00001890,-0.00002009,-0.00000052,-0.02809045,-0.12344449,-0.110926 61,0.07297331,0.11651902,0.10932264,0.00012277,0.00013079,0.00003531,0 .00023772,0.00020826,-0.00011758,-0.00005196,-0.00006377,-0.00001421,- 0.00000926,-0.00012246,-0.00002469,-0.00298422,-0.00213023,-0.00076232 ,0.00002765,-0.00010136,-0.00053822,0.00035936,0.00059878,-0.00017732, 0.00001127,-0.00003245,-0.00001701,0.00008987,-0.00020951,0.00010624,- 0.00001111,0.00000472,0.00001009,0.00005733,0.00004220,-0.00005867,0.0 0001610,-0.00002378,0.00000081,-0.00000208,0.00000387,0.00001388,0.000 05517,-0.00000243,0.00000749,-0.00807808,0.00287944,0.00250929,-0.4893 8395,0.11882059,-0.04335988,0.50000131,0.00007328,-0.00057439,-0.00014 138,-0.00185769,-0.00009756,0.00067655,0.00004063,0.00008615,0.0000292 5,0.00007791,-0.00016002,0.00003567,-0.00108137,-0.00399448,-0.0064306 5,0.00012041,0.00008491,0.00035772,-0.00034895,-0.00101331,-0.00000129 ,0.00004355,-0.00002274,0.00005384,-0.00007146,0.00017621,0.00001729,0 .00001140,-0.00001206,-0.00001846,-0.00001922,-0.00002015,0.00001400,- 0.00001446,0.00000193,0.00000388,-0.00000225,-0.00000341,-0.00000190,- 0.00000090,0.00001296,-0.00000254,-0.04498792,-0.00283249,-0.00648359, 0.16692480,-0.07323067,-0.00656232,-0.12006229,0.07993749,0.00008988,- 0.00012367,-0.00001199,-0.00031360,0.00003051,0.00034750,-0.00006364,0 .00008314,-0.00002534,-0.00002423,-0.00000158,0.00010098,0.00084606,-0 .00059308,-0.00333898,0.00059575,0.00016595,0.00023755,-0.00034048,-0. 00039026,-0.00026170,-0.00004108,0.00004066,0.00000950,0.00000906,-0.0 0000362,0.00006891,0.00001830,0.00001036,-0.00001519,0.00001403,0.0000 0729,-0.00001452,-0.00000561,-0.00000346,0.00000771,-0.00000817,0.,-0. 00001025,0.00001363,0.00000580,0.00000150,-0.03158228,-0.00647589,-0.0 0827414,-0.01153247,-0.01187067,-0.01083076,0.04221735,0.01900576,0.02 213480,0.00018738,-0.00001890,-0.00009239,-0.00488531,0.00273223,-0.00 210547,-0.00008203,-0.00004505,0.00002797,0.00020612,0.00174689,0.0005 1977,0.00928822,0.02229238,0.01136002,0.00102615,-0.00118493,0.0007432 3,-0.05459458,-0.00941218,-0.00042653,0.00148084,-0.00571190,-0.002072 12,-0.01034575,-0.02686894,0.00001270,-0.00059342,-0.00010211,0.000206 78,-0.00021994,0.00068699,-0.00018306,-0.00029099,-0.00081425,-0.00047 264,0.00014237,0.00012657,0.00005256,0.00033667,-0.00059500,0.00005061 ,0.00357623,-0.00212887,-0.00043831,-0.00183952,-0.00070632,-0.0001823 3,0.00000036,-0.00021725,0.00080757,0.17935314,-0.00041899,0.00009496, 0.00015507,0.00656685,-0.00142645,0.00306537,-0.00002854,0.00008643,-0 .00007313,-0.00062232,-0.00221933,-0.00094846,-0.00382998,-0.03941889, -0.01462327,-0.00096163,0.00183624,0.00053228,0.02599890,-0.14985282,- 0.07742754,-0.00484835,-0.02013725,-0.01177399,-0.02456292,-0.02381084 ,0.00488921,0.00046901,0.00013571,-0.00029747,0.00156383,0.00237343,0. 00026236,-0.00122468,0.00028787,0.00002084,-0.00011882,-0.00042993,-0. 00026618,0.00039477,0.00020406,0.00033344,-0.00173017,0.00223855,-0.00 051532,0.00254761,0.00206448,0.00025611,-0.00002003,0.00000410,-0.0000 0101,0.08274425,0.33139308,-0.00009726,-0.00006313,-0.00008848,0.00017 181,0.00036597,0.00083825,-0.00023262,0.00065570,0.00040046,-0.0001107 9,-0.00026774,0.00036696,0.00172574,-0.00148307,0.00522693,0.00156675, -0.00068641,0.00117079,0.02013450,-0.03084927,-0.10668853,-0.00419237, -0.04130708,-0.01842630,0.00086182,0.01235781,0.00489144,0.00077328,-0 .00073886,-0.00108023,0.00029886,0.00016201,0.00070212,-0.00002393,0.0 0018674,-0.00010232,0.00040853,0.00004137,0.00000791,0.00010187,-0.000 09301,0.00008211,0.00028123,0.00027305,-0.00061096,-0.00196958,0.00054 458,0.00005701,-0.00025998,0.00056513,0.00019344,-0.11396468,0.0058502 5,0.26088338,0.00012729,0.00045794,0.00000790,0.00048979,-0.00015538,0 .00005474,-0.00009112,0.00001172,-0.00000002,0.00015647,-0.00019944,-0 .00000840,-0.00307517,0.00090202,0.00057702,0.00029624,-0.00032165,-0. 00015669,-0.01420424,-0.00879323,0.00922357,0.00065012,0.00220916,0.00 082469,0.00017258,-0.00911881,-0.00148219,-0.00092445,-0.00008856,0.00 051574,0.00064365,0.00083569,0.00036857,-0.00010251,0.00021970,0.00004 648,-0.00026397,-0.00012784,-0.00017717,-0.00014830,0.00000481,-0.0001 0106,0.00208886,0.00027289,-0.00095714,-0.00882457,0.00585533,-0.00378 500,0.00071746,0.00205345,-0.00092793,-0.10171413,-0.08310608,0.093091 84,0.54769368,-0.00002167,0.00017799,0.00003694,-0.00008302,0.00023337 ,-0.00012704,0.00001877,0.00000197,-0.00002146,0.00015328,0.00007138,- 0.00007186,-0.00077488,0.00082634,-0.00077905,-0.00006043,-0.00013663, 0.00004863,-0.02539611,-0.02261764,0.03236719,0.00035785,0.00363799,0. 00309210,-0.00059247,-0.00928887,0.00036268,-0.00128109,-0.00039669,0. 00034071,0.00042384,-0.00005967,0.00016193,-0.00051436,0.00047795,0.00 003064,-0.00015895,-0.00000460,-0.00010528,-0.00028606,0.00016963,-0.0 0011277,0.00264906,-0.00134984,0.00150964,0.00505679,-0.00292625,0.002 17827,-0.00057986,-0.00100396,0.00067695,-0.03359209,-0.09758584,0.053 35091,-0.00708561,0.16746869,0.00000519,-0.00009691,0.00000866,-0.0001 6197,-0.00000307,0.00000634,0.00002457,0.00008296,0.00002505,-0.000096 70,0.00004117,0.00002835,0.00073910,0.00156096,-0.00013220,0.00020433, -0.00031251,0.00018039,-0.00432947,0.00177961,0.00549497,-0.00121231,- 0.00114924,0.00365754,-0.00090900,0.00022004,0.00190738,-0.00024248,-0 .00016200,0.00031948,-0.00038634,0.00017957,-0.00008048,-0.00011006,-0 .00027761,-0.00017542,0.00010536,0.00001394,0.00005593,0.00008480,-0.0 0004126,0.00008113,-0.00000832,-0.00019030,0.00075719,-0.00430010,0.00 257890,-0.00063321,0.00029630,0.00080049,-0.00066583,0.06479270,0.0838 6456,-0.14526462,0.06999982,-0.13868281,0.21775236,-0.00008984,-0.0003 7494,-0.00009270,-0.00116356,0.00005463,0.00022120,0.00010240,0.000005 80,-0.00003233,-0.00002117,0.00031253,0.00005231,0.00358668,-0.0002580 8,-0.00065514,-0.00022514,0.00009375,0.00007390,-0.00159726,-0.0040720 6,-0.00137926,-0.00006237,0.00008239,0.00045778,-0.00018585,0.00053455 ,0.00021406,0.00016681,-0.00005483,-0.00020217,-0.00001384,-0.00005066 ,-0.00007142,-0.00004607,-0.00002569,0.00003641,-0.00004828,-0.0000299 4,-0.00001975,0.00006614,0.00006451,-0.00000341,-0.00197673,0.00030892 ,-0.00055034,-0.00078589,0.00090013,0.00049800,-0.00117571,-0.00068166 ,0.00022786,-0.02103179,0.00118731,0.00143498,-0.42368768,0.06176702,- 0.12449543,0.44818917,0.00011339,0.00030270,0.00003331,0.00047405,-0.0 0004176,-0.00016040,-0.00007888,-0.00001310,0.00003219,0.00001292,-0.0 0007990,0.00000619,-0.00326081,-0.00190609,0.00162877,0.00024194,-0.00 005218,-0.00022071,-0.00589557,0.00135737,0.00099631,-0.00002770,-0.00 012119,-0.00018840,0.00018394,-0.00194401,-0.00026350,-0.00017231,0.00 008290,0.00021181,0.00014874,0.00031113,0.00000033,0.00002275,-0.00005 191,-0.00000752,-0.00003594,-0.00001581,-0.00001533,0.00004356,-0.0000 4475,0.00000294,0.00166129,-0.00289741,-0.00121591,-0.00156959,-0.0027 9423,0.00045708,0.00065953,0.00266149,-0.00056319,-0.02893150,-0.00583 758,0.00113506,0.09617388,-0.03769533,0.04979351,-0.05976368,0.0487796 4,-0.00004842,-0.00020201,-0.00005855,-0.00054082,0.00008003,0.0001055 7,0.00001009,-0.00005722,-0.00006495,-0.00001631,0.00013993,0.00001821 ,0.00122237,-0.00014948,0.00020046,-0.00001560,0.00021705,-0.00012006, 0.00080928,-0.00208281,-0.00021811,-0.00031071,0.00034258,-0.00027653, -0.00004872,0.00115269,0.00029763,0.00014466,-0.00000615,-0.00014341,- 0.00005437,-0.00018671,-0.00015295,-0.00000997,0.00001417,0.00000542,0 .00002472,0.00004721,0.00004278,0.00003952,0.00003241,0.00003664,-0.00 124812,-0.00078140,-0.00058886,0.00137503,0.00257915,-0.00161669,0.000 13310,-0.00191744,0.00034679,0.04136361,0.00669687,-0.00255935,-0.1671 1478,0.04574367,-0.08332300,0.12428545,-0.05166255,0.08806897\\0.00000 265,0.00000007,0.00000060,0.00000254,0.00000610,-0.00000022,0.00000103 ,-0.00000011,0.00000054,0.00000181,0.00000120,0.00000050,-0.00001243,- 0.00000506,0.00000413,0.00000206,0.00000027,-0.00000016,0.00000311,0.0 0000349,0.00000172,0.00000041,0.00000010,0.00000028,-0.00000229,-0.000 00079,-0.00000126,-0.00000001,-0.00000125,-0.00000186,0.00000002,-0.00 000204,0.00000014,-0.00000178,-0.00000250,-0.00000172,0.00000029,-0.00 000162,-0.00000067,0.00000002,-0.00000197,-0.00000154,0.00000886,0.000 00555,-0.00000147,0.00000058,-0.00000249,0.00000010,-0.00000207,0.0000 0360,0.00000207,-0.00000724,-0.00000632,-0.00000048,0.00000358,0.00000 063,0.00000118,-0.00000112,0.00000314,-0.00000189\\\@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 2 days 9 hours 37 minutes 15.6 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 26 17:14:18 2017.