Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224574/Gau-127371.inp" -scrdir="/scratch/7224574/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 127387. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-rs-r020.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 1.66803 2.33574 1.15802 6 2.05932 1.64558 0.4012 1 2.08716 2.1687 -0.56211 1 3.08041 1.37646 0.68817 6 1.18104 0.40018 0.31684 1 1.16827 -0.11155 1.28768 6 -0.24854 0.71961 -0.13385 1 -0.21426 1.23674 -1.10127 1 -0.68636 1.41527 0.59138 6 -1.16686 -0.50005 -0.26082 1 -0.83494 -1.14681 -1.07685 6 -1.3784 -1.30801 1.01122 1 -1.71894 -0.66929 1.83227 1 -0.44176 -1.79405 1.30285 1 -2.12585 -2.09045 0.8433 8 1.66812 -0.54079 -0.6593 8 2.88876 -1.13553 -0.12649 1 3.51642 -0.91445 -0.83779 8 -2.47575 -0.03855 -0.78395 8 -3.10333 0.77109 0.0531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0965 estimate D2E/DX2 ! ! R2 R(2,3) 1.0965 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5263 estimate D2E/DX2 ! ! R5 R(5,6) 1.0975 estimate D2E/DX2 ! ! R6 R(5,7) 1.5326 estimate D2E/DX2 ! ! R7 R(5,16) 1.4407 estimate D2E/DX2 ! ! R8 R(7,8) 1.0975 estimate D2E/DX2 ! ! R9 R(7,9) 1.0962 estimate D2E/DX2 ! ! R10 R(7,10) 1.532 estimate D2E/DX2 ! ! R11 R(10,11) 1.0929 estimate D2E/DX2 ! ! R12 R(10,12) 1.5217 estimate D2E/DX2 ! ! R13 R(10,19) 1.4832 estimate D2E/DX2 ! ! R14 R(12,13) 1.0946 estimate D2E/DX2 ! ! R15 R(12,14) 1.0948 estimate D2E/DX2 ! ! R16 R(12,15) 1.095 estimate D2E/DX2 ! ! R17 R(16,17) 1.4586 estimate D2E/DX2 ! ! R18 R(17,18) 0.9741 estimate D2E/DX2 ! ! R19 R(19,20) 1.3229 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3702 estimate D2E/DX2 ! ! A2 A(1,2,4) 107.866 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.2673 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.9073 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8136 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5345 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.7708 estimate D2E/DX2 ! ! A8 A(2,5,7) 112.5159 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.077 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.2702 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.383 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.6106 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.165 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.0763 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.6817 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.256 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7106 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.7023 estimate D2E/DX2 ! ! A19 A(7,10,11) 110.5465 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.8971 estimate D2E/DX2 ! ! A21 A(7,10,19) 108.0897 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.6201 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.8827 estimate D2E/DX2 ! ! A24 A(12,10,19) 109.7169 estimate D2E/DX2 ! ! A25 A(10,12,13) 111.1281 estimate D2E/DX2 ! ! A26 A(10,12,14) 109.844 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.248 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.9917 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.6401 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.915 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.562 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.3669 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.7002 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.2224 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.9754 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.4565 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.7921 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.01 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 60.558 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.9569 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.8452 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -60.2772 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 56.6702 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -59.6757 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 178.9109 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 179.5885 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 63.2425 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -58.1708 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -65.2356 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 178.4185 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 57.0051 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 71.3554 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -49.2727 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -166.4513 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -66.9138 estimate D2E/DX2 ! ! D23 D(5,7,10,12) 59.9598 estimate D2E/DX2 ! ! D24 D(5,7,10,19) -176.4584 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 55.5729 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -177.5535 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -53.9716 estimate D2E/DX2 ! ! D28 D(9,7,10,11) 172.0159 estimate D2E/DX2 ! ! D29 D(9,7,10,12) -61.1105 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 62.4713 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 53.6229 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -67.0655 estimate D2E/DX2 ! ! D33 D(7,10,12,15) 174.1387 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -179.5404 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 59.7712 estimate D2E/DX2 ! ! D36 D(11,10,12,15) -59.0246 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -69.1059 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 170.2057 estimate D2E/DX2 ! ! D39 D(19,10,12,15) 51.4099 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -64.6729 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 179.3011 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 62.5666 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -122.9512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.668028 2.335740 1.158022 2 6 0 2.059324 1.645583 0.401195 3 1 0 2.087160 2.168702 -0.562107 4 1 0 3.080406 1.376459 0.688174 5 6 0 1.181043 0.400178 0.316838 6 1 0 1.168268 -0.111545 1.287680 7 6 0 -0.248535 0.719614 -0.133849 8 1 0 -0.214257 1.236737 -1.101274 9 1 0 -0.686361 1.415274 0.591383 10 6 0 -1.166864 -0.500045 -0.260816 11 1 0 -0.834938 -1.146806 -1.076851 12 6 0 -1.378400 -1.308011 1.011219 13 1 0 -1.718944 -0.669290 1.832270 14 1 0 -0.441759 -1.794052 1.302847 15 1 0 -2.125850 -2.090446 0.843296 16 8 0 1.668115 -0.540790 -0.659302 17 8 0 2.888758 -1.135527 -0.126486 18 1 0 3.516417 -0.914450 -0.837790 19 8 0 -2.475745 -0.038550 -0.783953 20 8 0 -3.103326 0.771087 0.053095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096456 0.000000 3 H 1.778319 1.096530 0.000000 4 H 1.770816 1.094255 1.782523 0.000000 5 C 2.165905 1.526279 2.172848 2.167624 0.000000 6 H 2.501155 2.160402 3.076622 2.495964 1.097523 7 C 2.820285 2.543601 2.781858 3.491277 1.532596 8 H 3.139303 2.755674 2.540823 3.751860 2.158179 9 H 2.590653 2.761883 3.096871 3.768210 2.143127 10 C 4.253398 3.930683 4.219201 4.739320 2.580068 11 H 4.836075 4.284718 4.449293 4.981174 2.898225 12 C 4.751757 4.573160 5.154900 5.214565 3.154493 13 H 4.577816 4.656385 5.317299 5.341143 3.442415 14 H 4.639758 4.347353 5.057361 4.778662 2.901783 15 H 5.838123 5.627526 6.153450 6.256884 4.173237 16 O 3.402513 2.461285 2.743427 2.736074 1.440663 17 O 3.897414 2.949743 3.427864 2.647730 2.339063 18 H 4.238342 3.195618 3.409487 2.786922 2.918113 19 O 5.155519 4.980736 5.073586 5.919478 3.843998 20 O 5.141480 5.247749 5.410448 6.245666 4.308474 6 7 8 9 10 6 H 0.000000 7 C 2.172303 0.000000 8 H 3.071863 1.097498 0.000000 9 H 2.501131 1.096173 1.766308 0.000000 10 C 2.828712 1.531998 2.151800 2.150715 0.000000 11 H 3.267355 2.171784 2.463152 3.060937 1.092880 12 C 2.827274 2.588250 3.506223 2.841032 1.521719 13 H 2.990594 2.820777 3.808241 2.636557 2.171277 14 H 2.328787 2.901715 3.875208 3.296329 2.155290 15 H 3.868429 3.517892 4.301824 3.798113 2.160577 16 O 2.055441 2.353352 2.626455 3.306653 2.863138 17 O 2.451222 3.644751 4.025736 4.450101 4.107305 18 H 3.267428 4.164200 4.314506 5.013331 4.736850 19 O 4.192353 2.440883 2.615603 2.684595 1.483179 20 O 4.533184 2.861368 3.145809 2.558603 2.337563 11 12 13 14 15 11 H 0.000000 12 C 2.163648 0.000000 13 H 3.077738 1.094559 0.000000 14 H 2.497294 1.094796 1.782296 0.000000 15 H 2.498775 1.095027 1.778574 1.770649 0.000000 16 O 2.608999 3.558163 4.206734 3.142016 4.365021 17 O 3.843076 4.419588 5.028421 3.683611 5.196022 18 H 4.364107 5.247186 5.882034 4.585105 6.003682 19 O 2.001566 2.457303 2.795569 3.402002 2.642091 20 O 3.178156 2.866360 2.675194 3.902020 3.125420 16 17 18 19 20 16 O 0.000000 17 O 1.458621 0.000000 18 H 1.894122 0.974056 0.000000 19 O 4.176046 5.514845 6.056080 0.000000 20 O 4.999518 6.290667 6.888810 1.322883 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.668028 2.335740 1.158022 2 6 0 2.059324 1.645583 0.401195 3 1 0 2.087160 2.168702 -0.562107 4 1 0 3.080406 1.376459 0.688174 5 6 0 1.181043 0.400178 0.316838 6 1 0 1.168268 -0.111545 1.287680 7 6 0 -0.248535 0.719614 -0.133849 8 1 0 -0.214257 1.236737 -1.101274 9 1 0 -0.686361 1.415274 0.591383 10 6 0 -1.166864 -0.500045 -0.260816 11 1 0 -0.834938 -1.146806 -1.076851 12 6 0 -1.378400 -1.308011 1.011219 13 1 0 -1.718944 -0.669290 1.832270 14 1 0 -0.441759 -1.794052 1.302847 15 1 0 -2.125850 -2.090446 0.843296 16 8 0 1.668115 -0.540790 -0.659302 17 8 0 2.888758 -1.135527 -0.126486 18 1 0 3.516417 -0.914450 -0.837790 19 8 0 -2.475745 -0.038550 -0.783953 20 8 0 -3.103326 0.771087 0.053095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9571117 0.8100776 0.7200026 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 489.1133852880 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 = 489.1014224163 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.59D-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) = -497.864042741 A.U. after 19 cycles NFock= 19 Conv=0.81D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36756 -19.32295 -19.32112 -19.32056 -10.36042 Alpha occ. eigenvalues -- -10.35886 -10.30527 -10.29047 -10.28929 -1.28753 Alpha occ. eigenvalues -- -1.22878 -1.03159 -0.98372 -0.89095 -0.85206 Alpha occ. eigenvalues -- -0.80372 -0.71743 -0.67799 -0.64089 -0.60679 Alpha occ. eigenvalues -- -0.59422 -0.58943 -0.57097 -0.54777 -0.53432 Alpha occ. eigenvalues -- -0.51522 -0.49888 -0.48585 -0.47711 -0.47379 Alpha occ. eigenvalues -- -0.44510 -0.44398 -0.43615 -0.41014 -0.36684 Alpha occ. eigenvalues -- -0.36503 -0.35942 Alpha virt. eigenvalues -- 0.02664 0.03636 0.03665 0.04052 0.05383 Alpha virt. eigenvalues -- 0.05450 0.05842 0.06325 0.06827 0.07696 Alpha virt. eigenvalues -- 0.08109 0.08512 0.10457 0.11016 0.11059 Alpha virt. eigenvalues -- 0.11456 0.11664 0.12316 0.12809 0.13300 Alpha virt. eigenvalues -- 0.13463 0.13832 0.14522 0.14608 0.15020 Alpha virt. eigenvalues -- 0.15633 0.15848 0.16055 0.16928 0.17285 Alpha virt. eigenvalues -- 0.17453 0.18354 0.18880 0.19681 0.19868 Alpha virt. eigenvalues -- 0.20671 0.21934 0.22480 0.22745 0.22837 Alpha virt. eigenvalues -- 0.23639 0.24085 0.24897 0.25016 0.25354 Alpha virt. eigenvalues -- 0.25836 0.26038 0.26823 0.27403 0.27922 Alpha virt. eigenvalues -- 0.28273 0.28536 0.28978 0.29325 0.30057 Alpha virt. eigenvalues -- 0.30554 0.31279 0.31632 0.31698 0.32932 Alpha virt. eigenvalues -- 0.33255 0.33540 0.34252 0.35115 0.35299 Alpha virt. eigenvalues -- 0.35862 0.36440 0.37067 0.37531 0.37968 Alpha virt. eigenvalues -- 0.38501 0.38787 0.39060 0.39417 0.39686 Alpha virt. eigenvalues -- 0.40447 0.41181 0.41519 0.42251 0.42532 Alpha virt. eigenvalues -- 0.42709 0.43353 0.43851 0.44155 0.44748 Alpha virt. eigenvalues -- 0.44797 0.44839 0.45968 0.46257 0.46520 Alpha virt. eigenvalues -- 0.47227 0.47776 0.48085 0.48545 0.49614 Alpha virt. eigenvalues -- 0.49932 0.50753 0.51318 0.51697 0.52627 Alpha virt. eigenvalues -- 0.53364 0.53726 0.53871 0.54638 0.55780 Alpha virt. eigenvalues -- 0.56072 0.56832 0.57301 0.57930 0.58899 Alpha virt. eigenvalues -- 0.59533 0.60355 0.60468 0.60747 0.61075 Alpha virt. eigenvalues -- 0.62202 0.62385 0.63408 0.64079 0.65821 Alpha virt. eigenvalues -- 0.66228 0.66882 0.67712 0.68286 0.68620 Alpha virt. eigenvalues -- 0.69193 0.70411 0.70637 0.72063 0.72500 Alpha virt. eigenvalues -- 0.73392 0.73560 0.74886 0.75786 0.76274 Alpha virt. eigenvalues -- 0.76745 0.77644 0.78070 0.79439 0.80063 Alpha virt. eigenvalues -- 0.80162 0.80358 0.81466 0.81748 0.82661 Alpha virt. eigenvalues -- 0.83408 0.84290 0.84729 0.85067 0.85166 Alpha virt. eigenvalues -- 0.86037 0.86964 0.87626 0.88079 0.88383 Alpha virt. eigenvalues -- 0.89725 0.89956 0.90307 0.91461 0.92030 Alpha virt. eigenvalues -- 0.92352 0.93122 0.93533 0.93892 0.94602 Alpha virt. eigenvalues -- 0.95571 0.96131 0.96411 0.96941 0.97687 Alpha virt. eigenvalues -- 0.97878 0.98687 0.98982 0.99625 1.00473 Alpha virt. eigenvalues -- 1.00961 1.01387 1.02255 1.02400 1.03047 Alpha virt. eigenvalues -- 1.03853 1.04793 1.06283 1.06399 1.07362 Alpha virt. eigenvalues -- 1.07688 1.08753 1.08805 1.09736 1.10363 Alpha virt. eigenvalues -- 1.10938 1.11850 1.12926 1.13683 1.13963 Alpha virt. eigenvalues -- 1.14634 1.15591 1.15618 1.16523 1.17283 Alpha virt. eigenvalues -- 1.17495 1.19417 1.19850 1.20859 1.20959 Alpha virt. eigenvalues -- 1.22488 1.23241 1.23655 1.24772 1.25273 Alpha virt. eigenvalues -- 1.26211 1.27164 1.27603 1.28331 1.29277 Alpha virt. eigenvalues -- 1.30113 1.30442 1.30795 1.32190 1.33150 Alpha virt. eigenvalues -- 1.34091 1.35409 1.36272 1.37471 1.38063 Alpha virt. eigenvalues -- 1.38345 1.39756 1.40093 1.40824 1.41604 Alpha virt. eigenvalues -- 1.42069 1.42785 1.43303 1.44459 1.44814 Alpha virt. eigenvalues -- 1.45482 1.46477 1.47863 1.48422 1.49324 Alpha virt. eigenvalues -- 1.50820 1.51460 1.51958 1.52784 1.53423 Alpha virt. eigenvalues -- 1.54139 1.55866 1.56155 1.56911 1.57276 Alpha virt. eigenvalues -- 1.57579 1.58781 1.59618 1.59819 1.61164 Alpha virt. eigenvalues -- 1.61395 1.62630 1.63266 1.63785 1.64516 Alpha virt. eigenvalues -- 1.64913 1.66525 1.66799 1.67204 1.67718 Alpha virt. eigenvalues -- 1.68798 1.69429 1.70534 1.71579 1.72551 Alpha virt. eigenvalues -- 1.72885 1.73990 1.74439 1.75541 1.76109 Alpha virt. eigenvalues -- 1.76419 1.77262 1.78552 1.79350 1.81038 Alpha virt. eigenvalues -- 1.81629 1.82662 1.82879 1.83381 1.84802 Alpha virt. eigenvalues -- 1.85326 1.86395 1.87412 1.88562 1.88702 Alpha virt. eigenvalues -- 1.90246 1.91393 1.91517 1.92660 1.94221 Alpha virt. eigenvalues -- 1.94998 1.95530 1.97422 1.98069 1.99097 Alpha virt. eigenvalues -- 1.99480 2.01635 2.02216 2.02927 2.03962 Alpha virt. eigenvalues -- 2.05859 2.06373 2.06819 2.07692 2.09153 Alpha virt. eigenvalues -- 2.10617 2.11366 2.12303 2.13681 2.14263 Alpha virt. eigenvalues -- 2.15450 2.16083 2.16837 2.17512 2.18436 Alpha virt. eigenvalues -- 2.19365 2.19954 2.21359 2.23002 2.23886 Alpha virt. eigenvalues -- 2.24293 2.25383 2.25870 2.26935 2.28643 Alpha virt. eigenvalues -- 2.30309 2.31258 2.31773 2.33543 2.35374 Alpha virt. eigenvalues -- 2.36115 2.37844 2.38055 2.39299 2.40659 Alpha virt. eigenvalues -- 2.41578 2.43840 2.44306 2.45554 2.46115 Alpha virt. eigenvalues -- 2.47999 2.49387 2.51197 2.53079 2.55237 Alpha virt. eigenvalues -- 2.56490 2.57765 2.59266 2.60496 2.61375 Alpha virt. eigenvalues -- 2.63565 2.65165 2.68061 2.69222 2.70067 Alpha virt. eigenvalues -- 2.72824 2.73311 2.74635 2.76779 2.78285 Alpha virt. eigenvalues -- 2.79761 2.81349 2.82467 2.86028 2.88502 Alpha virt. eigenvalues -- 2.89019 2.90704 2.92812 2.94953 2.96461 Alpha virt. eigenvalues -- 2.99101 2.99743 3.02262 3.06604 3.08423 Alpha virt. eigenvalues -- 3.09267 3.10380 3.13705 3.16941 3.18782 Alpha virt. eigenvalues -- 3.20359 3.21635 3.25102 3.25603 3.28856 Alpha virt. eigenvalues -- 3.30408 3.30641 3.30852 3.33502 3.34579 Alpha virt. eigenvalues -- 3.35261 3.37216 3.38628 3.39463 3.42053 Alpha virt. eigenvalues -- 3.42843 3.45489 3.45877 3.47691 3.48013 Alpha virt. eigenvalues -- 3.48778 3.49767 3.50825 3.52335 3.53715 Alpha virt. eigenvalues -- 3.55842 3.56299 3.57677 3.58726 3.60568 Alpha virt. eigenvalues -- 3.61732 3.62889 3.64483 3.65088 3.66056 Alpha virt. eigenvalues -- 3.67809 3.68413 3.70679 3.72132 3.73052 Alpha virt. eigenvalues -- 3.73414 3.75954 3.76473 3.78135 3.78290 Alpha virt. eigenvalues -- 3.80372 3.81875 3.84277 3.84779 3.85461 Alpha virt. eigenvalues -- 3.86553 3.88286 3.89687 3.90549 3.91599 Alpha virt. eigenvalues -- 3.92802 3.94172 3.96074 3.97819 4.00635 Alpha virt. eigenvalues -- 4.01177 4.01884 4.02326 4.03755 4.05104 Alpha virt. eigenvalues -- 4.05769 4.06889 4.07460 4.08093 4.10299 Alpha virt. eigenvalues -- 4.11736 4.12656 4.14078 4.16081 4.17191 Alpha virt. eigenvalues -- 4.17972 4.18977 4.20673 4.22565 4.24529 Alpha virt. eigenvalues -- 4.26173 4.28593 4.30341 4.32031 4.33226 Alpha virt. eigenvalues -- 4.34270 4.35317 4.36571 4.41345 4.41652 Alpha virt. eigenvalues -- 4.43754 4.44879 4.45552 4.45759 4.47879 Alpha virt. eigenvalues -- 4.50216 4.50544 4.51725 4.52739 4.54756 Alpha virt. eigenvalues -- 4.57008 4.57391 4.59339 4.61366 4.61634 Alpha virt. eigenvalues -- 4.62229 4.62796 4.63784 4.66401 4.67786 Alpha virt. eigenvalues -- 4.68637 4.70615 4.72460 4.75533 4.77754 Alpha virt. eigenvalues -- 4.79448 4.81637 4.83802 4.85993 4.86668 Alpha virt. eigenvalues -- 4.89141 4.90641 4.92798 4.93214 4.94774 Alpha virt. eigenvalues -- 4.97238 4.98717 4.99620 5.01365 5.03610 Alpha virt. eigenvalues -- 5.04304 5.07316 5.09064 5.10253 5.11087 Alpha virt. eigenvalues -- 5.12456 5.12802 5.15882 5.16338 5.17686 Alpha virt. eigenvalues -- 5.18712 5.19868 5.21354 5.22792 5.24391 Alpha virt. eigenvalues -- 5.26785 5.28090 5.30099 5.32359 5.32624 Alpha virt. eigenvalues -- 5.36402 5.37169 5.41768 5.42740 5.43551 Alpha virt. eigenvalues -- 5.48618 5.50910 5.51817 5.54829 5.55940 Alpha virt. eigenvalues -- 5.58693 5.60768 5.63428 5.64945 5.66026 Alpha virt. eigenvalues -- 5.70273 5.76163 5.80156 5.83900 5.85137 Alpha virt. eigenvalues -- 5.88738 5.90176 5.91192 5.93240 5.94002 Alpha virt. eigenvalues -- 5.99039 5.99533 6.00986 6.03808 6.07212 Alpha virt. eigenvalues -- 6.16971 6.19635 6.23982 6.25162 6.27584 Alpha virt. eigenvalues -- 6.29174 6.30668 6.34181 6.36596 6.42126 Alpha virt. eigenvalues -- 6.42391 6.46037 6.47904 6.52308 6.54383 Alpha virt. eigenvalues -- 6.56995 6.57537 6.60201 6.60744 6.63854 Alpha virt. eigenvalues -- 6.64623 6.68154 6.69199 6.71240 6.75290 Alpha virt. eigenvalues -- 6.77714 6.79654 6.80996 6.82702 6.88573 Alpha virt. eigenvalues -- 6.89653 6.90787 6.93246 6.96464 6.97143 Alpha virt. eigenvalues -- 6.99853 7.06298 7.08428 7.10091 7.14964 Alpha virt. eigenvalues -- 7.16874 7.20252 7.23898 7.25386 7.32356 Alpha virt. eigenvalues -- 7.34657 7.44796 7.45870 7.51463 7.69692 Alpha virt. eigenvalues -- 7.75704 7.85842 7.92636 8.10667 8.28330 Alpha virt. eigenvalues -- 8.32392 13.26901 14.63603 15.00025 15.44879 Alpha virt. eigenvalues -- 16.97568 17.31783 17.39133 17.98082 19.03980 Beta occ. eigenvalues -- -19.35873 -19.32295 -19.32057 -19.30417 -10.36075 Beta occ. eigenvalues -- -10.35888 -10.30506 -10.29029 -10.28928 -1.25874 Beta occ. eigenvalues -- -1.22878 -1.03138 -0.95641 -0.88272 -0.84481 Beta occ. eigenvalues -- -0.80284 -0.71253 -0.67350 -0.64059 -0.60059 Beta occ. eigenvalues -- -0.58279 -0.57586 -0.55094 -0.54515 -0.51626 Beta occ. eigenvalues -- -0.50859 -0.48909 -0.47898 -0.47364 -0.46949 Beta occ. eigenvalues -- -0.44362 -0.43802 -0.42372 -0.40985 -0.36023 Beta occ. eigenvalues -- -0.34724 Beta virt. eigenvalues -- -0.03166 0.02667 0.03645 0.03692 0.04055 Beta virt. eigenvalues -- 0.05394 0.05463 0.05858 0.06361 0.06867 Beta virt. eigenvalues -- 0.07757 0.08123 0.08525 0.10478 0.11021 Beta virt. eigenvalues -- 0.11090 0.11525 0.11693 0.12341 0.12838 Beta virt. eigenvalues -- 0.13394 0.13531 0.13860 0.14600 0.14656 Beta virt. eigenvalues -- 0.15044 0.15664 0.15868 0.16263 0.17203 Beta virt. eigenvalues -- 0.17369 0.17577 0.18366 0.18925 0.19848 Beta virt. eigenvalues -- 0.19877 0.20742 0.21980 0.22548 0.22763 Beta virt. eigenvalues -- 0.23288 0.24080 0.24163 0.24979 0.25069 Beta virt. eigenvalues -- 0.25365 0.25884 0.26041 0.26924 0.27786 Beta virt. eigenvalues -- 0.27961 0.28412 0.28652 0.28982 0.29492 Beta virt. eigenvalues -- 0.30132 0.30640 0.31316 0.31644 0.31814 Beta virt. eigenvalues -- 0.32948 0.33287 0.33573 0.34282 0.35139 Beta virt. eigenvalues -- 0.35309 0.35899 0.36461 0.37103 0.37561 Beta virt. eigenvalues -- 0.38034 0.38511 0.38813 0.39077 0.39445 Beta virt. eigenvalues -- 0.39726 0.40518 0.41218 0.41528 0.42259 Beta virt. eigenvalues -- 0.42542 0.42748 0.43377 0.43914 0.44178 Beta virt. eigenvalues -- 0.44780 0.44821 0.44854 0.45978 0.46288 Beta virt. eigenvalues -- 0.46530 0.47273 0.47778 0.48100 0.48548 Beta virt. eigenvalues -- 0.49627 0.49989 0.50829 0.51337 0.51734 Beta virt. eigenvalues -- 0.52633 0.53389 0.53744 0.53909 0.54658 Beta virt. eigenvalues -- 0.55811 0.56098 0.56841 0.57380 0.57958 Beta virt. eigenvalues -- 0.58950 0.59551 0.60380 0.60485 0.60822 Beta virt. eigenvalues -- 0.61117 0.62230 0.62467 0.63465 0.64105 Beta virt. eigenvalues -- 0.65879 0.66398 0.66960 0.67781 0.68351 Beta virt. eigenvalues -- 0.68665 0.69249 0.70475 0.70665 0.72136 Beta virt. eigenvalues -- 0.72527 0.73456 0.73607 0.74971 0.75823 Beta virt. eigenvalues -- 0.76375 0.76820 0.77666 0.78134 0.79508 Beta virt. eigenvalues -- 0.80155 0.80295 0.80415 0.81637 0.81903 Beta virt. eigenvalues -- 0.82761 0.83644 0.84388 0.84789 0.85099 Beta virt. eigenvalues -- 0.85214 0.86086 0.87016 0.87671 0.88354 Beta virt. eigenvalues -- 0.88511 0.89742 0.90020 0.90439 0.91489 Beta virt. eigenvalues -- 0.92148 0.92432 0.93159 0.93693 0.93938 Beta virt. eigenvalues -- 0.94734 0.95852 0.96226 0.96428 0.97076 Beta virt. eigenvalues -- 0.97713 0.97926 0.98726 0.99036 0.99657 Beta virt. eigenvalues -- 1.00650 1.01058 1.01483 1.02298 1.02428 Beta virt. eigenvalues -- 1.03183 1.03929 1.04807 1.06404 1.06510 Beta virt. eigenvalues -- 1.07475 1.07704 1.08794 1.08836 1.09810 Beta virt. eigenvalues -- 1.10386 1.11014 1.11883 1.13016 1.13693 Beta virt. eigenvalues -- 1.13988 1.14678 1.15625 1.15650 1.16533 Beta virt. eigenvalues -- 1.17329 1.17535 1.19472 1.19878 1.20891 Beta virt. eigenvalues -- 1.20965 1.22554 1.23319 1.23693 1.24799 Beta virt. eigenvalues -- 1.25336 1.26251 1.27265 1.27693 1.28476 Beta virt. eigenvalues -- 1.29300 1.30166 1.30464 1.30897 1.32263 Beta virt. eigenvalues -- 1.33199 1.34115 1.35548 1.36317 1.37521 Beta virt. eigenvalues -- 1.38111 1.38533 1.39765 1.40281 1.40908 Beta virt. eigenvalues -- 1.41730 1.42104 1.43027 1.43406 1.44493 Beta virt. eigenvalues -- 1.44891 1.45548 1.46636 1.47900 1.48455 Beta virt. eigenvalues -- 1.49359 1.50907 1.51565 1.52078 1.52835 Beta virt. eigenvalues -- 1.53504 1.54191 1.55893 1.56245 1.56939 Beta virt. eigenvalues -- 1.57301 1.57594 1.58831 1.59661 1.59974 Beta virt. eigenvalues -- 1.61205 1.61449 1.62879 1.63302 1.63833 Beta virt. eigenvalues -- 1.64578 1.64986 1.66570 1.66864 1.67271 Beta virt. eigenvalues -- 1.67755 1.68818 1.69457 1.70661 1.71698 Beta virt. eigenvalues -- 1.72647 1.72953 1.74024 1.74479 1.75608 Beta virt. eigenvalues -- 1.76235 1.76489 1.77319 1.78646 1.79423 Beta virt. eigenvalues -- 1.81117 1.81818 1.82712 1.82950 1.83455 Beta virt. eigenvalues -- 1.84901 1.85413 1.86515 1.87834 1.88668 Beta virt. eigenvalues -- 1.88842 1.90302 1.91460 1.91618 1.92764 Beta virt. eigenvalues -- 1.94281 1.95206 1.95627 1.97612 1.98218 Beta virt. eigenvalues -- 1.99369 1.99662 2.01873 2.02296 2.03213 Beta virt. eigenvalues -- 2.04123 2.06123 2.06652 2.06936 2.07980 Beta virt. eigenvalues -- 2.09486 2.10912 2.11489 2.12491 2.13958 Beta virt. eigenvalues -- 2.14391 2.15830 2.16235 2.17351 2.17922 Beta virt. eigenvalues -- 2.18664 2.19705 2.20150 2.21789 2.23160 Beta virt. eigenvalues -- 2.24566 2.24840 2.25924 2.26076 2.27666 Beta virt. eigenvalues -- 2.29012 2.30655 2.31600 2.32013 2.33918 Beta virt. eigenvalues -- 2.35568 2.36296 2.37954 2.38367 2.39411 Beta virt. eigenvalues -- 2.41049 2.41816 2.43952 2.44429 2.45665 Beta virt. eigenvalues -- 2.46284 2.48102 2.49606 2.51543 2.53244 Beta virt. eigenvalues -- 2.55381 2.56858 2.57932 2.59768 2.60927 Beta virt. eigenvalues -- 2.61691 2.63808 2.65222 2.68344 2.69458 Beta virt. eigenvalues -- 2.70343 2.73106 2.73504 2.74772 2.76978 Beta virt. eigenvalues -- 2.78466 2.80005 2.81466 2.82539 2.86163 Beta virt. eigenvalues -- 2.88684 2.89347 2.90960 2.92989 2.95125 Beta virt. eigenvalues -- 2.97138 2.99179 2.99882 3.02682 3.06876 Beta virt. eigenvalues -- 3.08609 3.09575 3.10671 3.14049 3.17018 Beta virt. eigenvalues -- 3.19199 3.20467 3.21747 3.25663 3.25822 Beta virt. eigenvalues -- 3.29281 3.30675 3.30734 3.31282 3.33645 Beta virt. eigenvalues -- 3.34674 3.35378 3.37311 3.38827 3.39494 Beta virt. eigenvalues -- 3.42175 3.43023 3.45514 3.45944 3.47869 Beta virt. eigenvalues -- 3.48067 3.48877 3.49850 3.50939 3.52540 Beta virt. eigenvalues -- 3.53802 3.55930 3.56313 3.57789 3.58764 Beta virt. eigenvalues -- 3.60607 3.61815 3.62926 3.64537 3.65147 Beta virt. eigenvalues -- 3.66097 3.67844 3.68445 3.70715 3.72169 Beta virt. eigenvalues -- 3.73113 3.73510 3.75980 3.76524 3.78191 Beta virt. eigenvalues -- 3.78331 3.80432 3.81925 3.84331 3.84831 Beta virt. eigenvalues -- 3.85496 3.86587 3.88328 3.89753 3.90603 Beta virt. eigenvalues -- 3.91661 3.92828 3.94235 3.96208 3.97870 Beta virt. eigenvalues -- 4.00703 4.01220 4.01926 4.02376 4.03787 Beta virt. eigenvalues -- 4.05160 4.05879 4.06983 4.07532 4.08159 Beta virt. eigenvalues -- 4.10353 4.11843 4.12727 4.14172 4.16145 Beta virt. eigenvalues -- 4.17259 4.18049 4.19079 4.20741 4.22689 Beta virt. eigenvalues -- 4.24647 4.26455 4.28789 4.30440 4.32127 Beta virt. eigenvalues -- 4.33450 4.34575 4.35568 4.36813 4.41420 Beta virt. eigenvalues -- 4.41893 4.44324 4.45071 4.45631 4.46026 Beta virt. eigenvalues -- 4.48312 4.50311 4.50699 4.52197 4.53224 Beta virt. eigenvalues -- 4.55224 4.57217 4.58597 4.59390 4.61469 Beta virt. eigenvalues -- 4.61775 4.62597 4.62930 4.63923 4.67045 Beta virt. eigenvalues -- 4.67865 4.68766 4.70750 4.72783 4.75941 Beta virt. eigenvalues -- 4.78033 4.79742 4.81846 4.83871 4.86328 Beta virt. eigenvalues -- 4.86889 4.89550 4.90664 4.92909 4.93337 Beta virt. eigenvalues -- 4.94796 4.97341 4.98790 4.99653 5.01450 Beta virt. eigenvalues -- 5.03645 5.04361 5.07394 5.09221 5.10274 Beta virt. eigenvalues -- 5.11153 5.12478 5.12833 5.15923 5.16439 Beta virt. eigenvalues -- 5.17702 5.18779 5.19914 5.21380 5.22840 Beta virt. eigenvalues -- 5.24417 5.26844 5.28129 5.30137 5.32394 Beta virt. eigenvalues -- 5.32675 5.36437 5.37232 5.41820 5.42830 Beta virt. eigenvalues -- 5.43570 5.48665 5.50963 5.51856 5.54897 Beta virt. eigenvalues -- 5.56032 5.58779 5.60969 5.63617 5.64990 Beta virt. eigenvalues -- 5.66119 5.70653 5.76409 5.80385 5.84056 Beta virt. eigenvalues -- 5.85216 5.89018 5.90220 5.91467 5.93478 Beta virt. eigenvalues -- 5.94959 5.99588 6.00966 6.01853 6.04370 Beta virt. eigenvalues -- 6.07293 6.17052 6.20575 6.25626 6.27614 Beta virt. eigenvalues -- 6.28522 6.31305 6.31883 6.35196 6.37266 Beta virt. eigenvalues -- 6.42309 6.42491 6.46792 6.49187 6.53884 Beta virt. eigenvalues -- 6.55378 6.57531 6.57901 6.61289 6.62339 Beta virt. eigenvalues -- 6.64870 6.65136 6.68496 6.70798 6.71542 Beta virt. eigenvalues -- 6.75339 6.79716 6.82655 6.84134 6.86038 Beta virt. eigenvalues -- 6.88630 6.91024 6.93106 6.94411 6.96886 Beta virt. eigenvalues -- 6.97995 7.01868 7.06568 7.08614 7.14085 Beta virt. eigenvalues -- 7.16442 7.17164 7.21469 7.23989 7.28160 Beta virt. eigenvalues -- 7.32487 7.36070 7.45406 7.48293 7.51524 Beta virt. eigenvalues -- 7.69755 7.76719 7.85884 7.93878 8.10674 Beta virt. eigenvalues -- 8.29344 8.32394 13.29808 14.63606 15.01407 Beta virt. eigenvalues -- 15.44886 16.97559 17.31783 17.39156 17.98094 Beta virt. eigenvalues -- 19.04010 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.366392 0.394614 0.004581 -0.003585 0.033327 -0.001946 2 C 0.394614 6.174909 0.397380 0.456164 -0.290305 -0.089112 3 H 0.004581 0.397380 0.407456 -0.007666 -0.027772 -0.012284 4 H -0.003585 0.456164 -0.007666 0.373446 -0.064241 -0.018894 5 C 0.033327 -0.290305 -0.027772 -0.064241 5.571576 0.440028 6 H -0.001946 -0.089112 -0.012284 -0.018894 0.440028 0.569031 7 C -0.009731 0.064081 -0.014428 0.006026 -0.154029 -0.096400 8 H -0.000821 -0.048067 -0.031124 -0.001389 -0.009281 0.031498 9 H -0.017086 -0.004954 -0.004072 0.000491 -0.038057 -0.021618 10 C 0.001317 0.006980 0.006747 -0.001352 0.037430 -0.004563 11 H -0.000156 0.008017 0.001841 0.000515 -0.004726 -0.003634 12 C 0.001901 -0.000887 0.000027 -0.000098 -0.036767 0.001616 13 H 0.000660 0.003121 0.000126 0.000245 0.000026 0.008256 14 H -0.000195 -0.002341 -0.000422 -0.000319 -0.013074 -0.011502 15 H -0.000038 -0.001364 -0.000160 0.000035 -0.003831 0.001265 16 O -0.003828 0.071536 0.021281 -0.001896 -0.117422 -0.026876 17 O -0.002879 -0.016477 0.001156 -0.009356 -0.037286 -0.017959 18 H -0.001356 0.020802 0.001119 0.006044 -0.031029 0.004175 19 O 0.000010 -0.004311 -0.000450 -0.000536 0.005884 -0.001619 20 O 0.000664 0.005679 0.000748 0.000440 -0.008668 -0.001465 7 8 9 10 11 12 1 H -0.009731 -0.000821 -0.017086 0.001317 -0.000156 0.001901 2 C 0.064081 -0.048067 -0.004954 0.006980 0.008017 -0.000887 3 H -0.014428 -0.031124 -0.004072 0.006747 0.001841 0.000027 4 H 0.006026 -0.001389 0.000491 -0.001352 0.000515 -0.000098 5 C -0.154029 -0.009281 -0.038057 0.037430 -0.004726 -0.036767 6 H -0.096400 0.031498 -0.021618 -0.004563 -0.003634 0.001616 7 C 5.943121 0.434895 0.281287 -0.153342 -0.068561 0.081698 8 H 0.434895 0.591138 -0.060724 -0.097601 -0.027463 0.031953 9 H 0.281287 -0.060724 0.655487 -0.024892 0.006464 -0.092855 10 C -0.153342 -0.097601 -0.024892 6.203559 0.289627 -0.203964 11 H -0.068561 -0.027463 0.006464 0.289627 0.596894 -0.087918 12 C 0.081698 0.031953 -0.092855 -0.203964 -0.087918 6.094881 13 H -0.001694 0.000714 -0.032875 -0.047501 0.003159 0.386340 14 H 0.002395 0.003014 0.011925 0.018859 -0.003125 0.316301 15 H 0.016675 0.003452 -0.007883 -0.063339 -0.028641 0.479939 16 O 0.062802 -0.015561 -0.001525 -0.030019 -0.035251 0.011345 17 O -0.005020 -0.003922 0.002857 -0.009107 0.002669 -0.003733 18 H 0.000244 -0.000542 0.000699 0.001409 0.000289 0.000173 19 O 0.097057 -0.010552 0.031090 -0.309349 -0.020078 0.047772 20 O 0.021585 -0.003647 -0.029288 -0.076669 -0.004226 0.012314 13 14 15 16 17 18 1 H 0.000660 -0.000195 -0.000038 -0.003828 -0.002879 -0.001356 2 C 0.003121 -0.002341 -0.001364 0.071536 -0.016477 0.020802 3 H 0.000126 -0.000422 -0.000160 0.021281 0.001156 0.001119 4 H 0.000245 -0.000319 0.000035 -0.001896 -0.009356 0.006044 5 C 0.000026 -0.013074 -0.003831 -0.117422 -0.037286 -0.031029 6 H 0.008256 -0.011502 0.001265 -0.026876 -0.017959 0.004175 7 C -0.001694 0.002395 0.016675 0.062802 -0.005020 0.000244 8 H 0.000714 0.003014 0.003452 -0.015561 -0.003922 -0.000542 9 H -0.032875 0.011925 -0.007883 -0.001525 0.002857 0.000699 10 C -0.047501 0.018859 -0.063339 -0.030019 -0.009107 0.001409 11 H 0.003159 -0.003125 -0.028641 -0.035251 0.002669 0.000289 12 C 0.386340 0.316301 0.479939 0.011345 -0.003733 0.000173 13 H 0.402678 -0.042378 0.007923 -0.002987 -0.000458 -0.000046 14 H -0.042378 0.385725 -0.021191 0.015999 0.000924 0.000056 15 H 0.007923 -0.021191 0.427340 0.000759 0.000624 -0.000018 16 O -0.002987 0.015999 0.000759 8.664071 -0.168928 0.041382 17 O -0.000458 0.000924 0.000624 -0.168928 8.412439 0.175473 18 H -0.000046 0.000056 -0.000018 0.041382 0.175473 0.594874 19 O 0.008680 -0.001174 0.003438 0.011928 -0.000352 0.000078 20 O 0.022578 -0.002346 0.002749 -0.001488 0.000092 0.000021 19 20 1 H 0.000010 0.000664 2 C -0.004311 0.005679 3 H -0.000450 0.000748 4 H -0.000536 0.000440 5 C 0.005884 -0.008668 6 H -0.001619 -0.001465 7 C 0.097057 0.021585 8 H -0.010552 -0.003647 9 H 0.031090 -0.029288 10 C -0.309349 -0.076669 11 H -0.020078 -0.004226 12 C 0.047772 0.012314 13 H 0.008680 0.022578 14 H -0.001174 -0.002346 15 H 0.003438 0.002749 16 O 0.011928 -0.001488 17 O -0.000352 0.000092 18 H 0.000078 0.000021 19 O 8.636696 -0.227804 20 O -0.227804 8.656644 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.001241 -0.002181 -0.001124 -0.001824 0.000481 0.000765 2 C -0.002181 0.019299 0.006402 0.005855 -0.005516 -0.011848 3 H -0.001124 0.006402 0.004506 0.002346 -0.004325 -0.002545 4 H -0.001824 0.005855 0.002346 0.005440 -0.003620 -0.004885 5 C 0.000481 -0.005516 -0.004325 -0.003620 0.014523 -0.004906 6 H 0.000765 -0.011848 -0.002545 -0.004885 -0.004906 0.015592 7 C 0.001577 0.012101 0.001293 -0.000185 -0.007240 -0.008109 8 H 0.000312 -0.010557 -0.003281 -0.001484 0.002150 0.006136 9 H 0.000482 -0.016357 -0.004075 -0.002205 0.027835 0.012525 10 C 0.000190 0.001623 0.000236 -0.000002 -0.012070 0.001071 11 H -0.000100 -0.002194 -0.000192 -0.000185 0.000644 0.001937 12 C 0.000100 0.001694 0.000033 0.000169 -0.006282 -0.005190 13 H 0.000147 0.001618 0.000153 0.000156 -0.006202 -0.003401 14 H -0.000111 -0.001495 -0.000069 -0.000092 0.006044 0.004375 15 H 0.000075 0.000903 0.000051 0.000076 -0.004160 -0.001795 16 O -0.000037 0.000829 0.000294 0.000074 -0.000233 -0.000387 17 O -0.000002 0.000365 0.000195 0.000370 0.000381 -0.000035 18 H -0.000009 0.000181 0.000055 0.000082 -0.000008 -0.000153 19 O -0.000107 -0.002436 -0.000456 -0.000137 0.004636 0.000502 20 O 0.000108 0.001730 0.000316 0.000093 -0.002864 -0.000154 7 8 9 10 11 12 1 H 0.001577 0.000312 0.000482 0.000190 -0.000100 0.000100 2 C 0.012101 -0.010557 -0.016357 0.001623 -0.002194 0.001694 3 H 0.001293 -0.003281 -0.004075 0.000236 -0.000192 0.000033 4 H -0.000185 -0.001484 -0.002205 -0.000002 -0.000185 0.000169 5 C -0.007240 0.002150 0.027835 -0.012070 0.000644 -0.006282 6 H -0.008109 0.006136 0.012525 0.001071 0.001937 -0.005190 7 C 0.099962 -0.041753 -0.051169 0.018418 -0.013968 0.007298 8 H -0.041753 0.028965 0.015858 0.000593 0.006718 -0.001916 9 H -0.051169 0.015858 0.028475 -0.012987 0.005335 0.000603 10 C 0.018418 0.000593 -0.012987 -0.025283 -0.003053 0.011313 11 H -0.013968 0.006718 0.005335 -0.003053 0.011364 -0.004773 12 C 0.007298 -0.001916 0.000603 0.011313 -0.004773 0.006182 13 H 0.005790 -0.001466 -0.002677 0.004590 -0.003146 -0.000548 14 H -0.009032 0.000934 0.001216 -0.000215 0.005297 0.001467 15 H 0.006168 -0.001230 -0.001512 -0.005874 -0.006587 0.000283 16 O 0.001976 -0.001097 -0.001281 -0.000771 -0.000228 0.000724 17 O -0.000672 -0.000316 -0.000416 0.000012 -0.000013 0.000255 18 H -0.000092 -0.000073 -0.000023 0.000005 -0.000007 0.000004 19 O -0.028328 0.015801 0.007680 -0.016754 0.003267 -0.000097 20 O 0.015450 -0.012511 -0.008399 0.029010 0.001171 -0.006261 13 14 15 16 17 18 1 H 0.000147 -0.000111 0.000075 -0.000037 -0.000002 -0.000009 2 C 0.001618 -0.001495 0.000903 0.000829 0.000365 0.000181 3 H 0.000153 -0.000069 0.000051 0.000294 0.000195 0.000055 4 H 0.000156 -0.000092 0.000076 0.000074 0.000370 0.000082 5 C -0.006202 0.006044 -0.004160 -0.000233 0.000381 -0.000008 6 H -0.003401 0.004375 -0.001795 -0.000387 -0.000035 -0.000153 7 C 0.005790 -0.009032 0.006168 0.001976 -0.000672 -0.000092 8 H -0.001466 0.000934 -0.001230 -0.001097 -0.000316 -0.000073 9 H -0.002677 0.001216 -0.001512 -0.001281 -0.000416 -0.000023 10 C 0.004590 -0.000215 -0.005874 -0.000771 0.000012 0.000005 11 H -0.003146 0.005297 -0.006587 -0.000228 -0.000013 -0.000007 12 C -0.000548 0.001467 0.000283 0.000724 0.000255 0.000004 13 H 0.003153 -0.001742 0.005116 0.000421 0.000089 0.000002 14 H -0.001742 0.002070 -0.009063 -0.000562 -0.000215 -0.000002 15 H 0.005116 -0.009063 0.016096 0.000371 0.000060 0.000001 16 O 0.000421 -0.000562 0.000371 -0.000176 0.000506 -0.000033 17 O 0.000089 -0.000215 0.000060 0.000506 -0.000618 0.000087 18 H 0.000002 -0.000002 0.000001 -0.000033 0.000087 -0.000006 19 O 0.003368 -0.002503 0.009119 -0.000590 -0.000071 -0.000005 20 O -0.008507 0.003341 -0.009055 0.000240 0.000007 -0.000003 19 20 1 H -0.000107 0.000108 2 C -0.002436 0.001730 3 H -0.000456 0.000316 4 H -0.000137 0.000093 5 C 0.004636 -0.002864 6 H 0.000502 -0.000154 7 C -0.028328 0.015450 8 H 0.015801 -0.012511 9 H 0.007680 -0.008399 10 C -0.016754 0.029010 11 H 0.003267 0.001171 12 C -0.000097 -0.006261 13 H 0.003368 -0.008507 14 H -0.002503 0.003341 15 H 0.009119 -0.009055 16 O -0.000590 0.000240 17 O -0.000071 0.000007 18 H -0.000005 -0.000003 19 O 0.456780 -0.157650 20 O -0.157650 0.861130 Mulliken charges and spin densities: 1 2 1 H 0.238157 -0.000015 2 C -1.145465 0.000013 3 H 0.255917 -0.000188 4 H 0.265928 0.000044 5 C 0.748217 -0.000734 6 H 0.252001 -0.000506 7 C -0.508660 0.009484 8 H 0.214028 0.001784 9 H 0.345529 -0.001090 10 C 0.455770 -0.009950 11 H 0.374302 0.001288 12 C -1.040040 0.005056 13 H 0.283433 -0.003086 14 H 0.342870 -0.000358 15 H 0.182264 -0.000957 16 O -0.495323 0.000039 17 O -0.320758 -0.000031 18 H 0.186152 -0.000001 19 O -0.266409 0.292017 20 O -0.367913 0.707192 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.385463 -0.000147 5 C 1.000218 -0.001240 7 C 0.050897 0.010178 10 C 0.830072 -0.008662 12 C -0.231473 0.000656 16 O -0.495323 0.000039 17 O -0.134606 -0.000032 19 O -0.266409 0.292017 20 O -0.367913 0.707192 Electronic spatial extent (au): = 1599.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0848 Y= 0.2104 Z= 0.3401 Tot= 3.1106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4617 YY= -54.5647 ZZ= -53.5121 XY= 5.5237 XZ= -4.1507 YZ= 0.4469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6155 YY= 1.2814 ZZ= 2.3340 XY= 5.5237 XZ= -4.1507 YZ= 0.4469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.6466 YYY= -2.2639 ZZZ= -5.8038 XYY= -4.2366 XXY= -11.7439 XXZ= -11.2783 XZZ= 3.5920 YZZ= -1.3353 YYZ= -2.1228 XYZ= 3.4209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1330.1204 YYYY= -406.6838 ZZZZ= -185.3451 XXXY= -9.1531 XXXZ= -74.9356 YYYX= -12.1948 YYYZ= 3.9373 ZZZX= -6.3321 ZZZY= 4.6677 XXYY= -301.1300 XXZZ= -247.6661 YYZZ= -93.5132 XXYZ= 14.0035 YYXZ= -3.2720 ZZXY= -11.1147 N-N= 4.891014224163D+02 E-N=-2.144988045186D+03 KE= 4.946833855908D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.02901 0.01035 0.00968 2 C(13) 0.00051 0.57084 0.20369 0.19041 3 H(1) -0.00001 -0.03398 -0.01213 -0.01134 4 H(1) 0.00008 0.37914 0.13529 0.12647 5 C(13) -0.00099 -1.11494 -0.39784 -0.37190 6 H(1) 0.00001 0.05088 0.01816 0.01697 7 C(13) 0.00342 3.84897 1.37341 1.28388 8 H(1) -0.00024 -1.05632 -0.37692 -0.35235 9 H(1) -0.00012 -0.54772 -0.19544 -0.18270 10 C(13) -0.00958 -10.76641 -3.84172 -3.59129 11 H(1) -0.00036 -1.59445 -0.56894 -0.53185 12 C(13) 0.00335 3.76137 1.34215 1.25466 13 H(1) -0.00002 -0.07552 -0.02695 -0.02519 14 H(1) -0.00045 -1.99788 -0.71289 -0.66642 15 H(1) -0.00026 -1.17474 -0.41918 -0.39185 16 O(17) -0.00005 0.03201 0.01142 0.01068 17 O(17) -0.00010 0.05883 0.02099 0.01962 18 H(1) 0.00000 -0.00038 -0.00014 -0.00013 19 O(17) 0.04059 -24.60811 -8.78078 -8.20838 20 O(17) 0.03855 -23.36796 -8.33827 -7.79471 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001467 -0.000631 -0.000836 2 Atom 0.002289 -0.000928 -0.001361 3 Atom 0.001678 -0.000687 -0.000991 4 Atom 0.001230 -0.000608 -0.000622 5 Atom 0.003908 -0.001984 -0.001924 6 Atom 0.002559 -0.001539 -0.001021 7 Atom 0.007679 0.003415 -0.011094 8 Atom 0.007822 -0.003601 -0.004221 9 Atom 0.011050 -0.005773 -0.005277 10 Atom 0.010294 -0.003807 -0.006487 11 Atom 0.007595 0.000214 -0.007809 12 Atom -0.007648 -0.004988 0.012635 13 Atom -0.002181 -0.002242 0.004423 14 Atom 0.001417 -0.000304 -0.001112 15 Atom -0.004378 0.006785 -0.002407 16 Atom 0.002611 -0.001339 -0.001272 17 Atom 0.000997 -0.000463 -0.000535 18 Atom 0.000959 -0.000439 -0.000520 19 Atom -0.291193 0.682998 -0.391805 20 Atom -0.610587 1.293148 -0.682560 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001029 0.000812 0.000415 2 Atom 0.001176 0.000419 0.000136 3 Atom 0.000951 -0.000187 -0.000089 4 Atom 0.000240 0.000324 0.000032 5 Atom 0.000000 0.000597 0.000092 6 Atom -0.000646 0.001707 -0.000276 7 Atom 0.011015 0.006258 0.008857 8 Atom 0.004693 -0.003729 -0.001600 9 Atom 0.005199 0.005529 0.003220 10 Atom -0.007989 0.004025 -0.001861 11 Atom -0.010566 -0.004061 0.001771 12 Atom -0.006483 0.003598 -0.011987 13 Atom -0.005248 0.006800 -0.005748 14 Atom -0.003879 0.002464 -0.002324 15 Atom -0.003126 0.001609 -0.006094 16 Atom -0.001341 -0.000307 0.000658 17 Atom -0.000367 -0.000054 -0.000001 18 Atom -0.000326 -0.000115 0.000040 19 Atom 0.845231 -0.435813 -0.844473 20 Atom 1.597868 -0.849809 -1.535582 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.620 -0.221 -0.207 -0.0065 -0.6091 0.7931 1 H(1) Bbb -0.0010 -0.534 -0.191 -0.178 -0.4688 0.7024 0.5356 Bcc 0.0022 1.154 0.412 0.385 0.8833 0.3683 0.2901 Baa -0.0014 -0.189 -0.067 -0.063 -0.1034 -0.0286 0.9942 2 C(13) Bbb -0.0013 -0.176 -0.063 -0.059 -0.3100 0.9507 -0.0049 Bcc 0.0027 0.365 0.130 0.122 0.9451 0.3087 0.1072 Baa -0.0010 -0.553 -0.197 -0.185 -0.2398 0.7941 0.5585 3 H(1) Bbb -0.0010 -0.528 -0.188 -0.176 0.2394 -0.5092 0.8267 Bcc 0.0020 1.081 0.386 0.361 0.9409 0.3319 -0.0680 Baa -0.0007 -0.362 -0.129 -0.121 -0.1895 0.2117 0.9588 4 H(1) Bbb -0.0006 -0.340 -0.121 -0.113 -0.0847 0.9693 -0.2308 Bcc 0.0013 0.702 0.250 0.234 0.9782 0.1250 0.1657 Baa -0.0021 -0.279 -0.099 -0.093 -0.0704 -0.7050 0.7057 5 C(13) Bbb -0.0019 -0.254 -0.091 -0.085 -0.0723 0.7092 0.7013 Bcc 0.0040 0.533 0.190 0.178 0.9949 0.0016 0.1009 Baa -0.0017 -0.911 -0.325 -0.304 -0.3323 0.2256 0.9158 6 H(1) Bbb -0.0016 -0.873 -0.311 -0.291 0.2135 0.9638 -0.1599 Bcc 0.0033 1.784 0.637 0.595 0.9187 -0.1423 0.3684 Baa -0.0153 -2.059 -0.735 -0.687 -0.0585 -0.3980 0.9155 7 C(13) Bbb -0.0049 -0.664 -0.237 -0.221 0.7035 -0.6671 -0.2451 Bcc 0.0203 2.723 0.972 0.908 0.7083 0.6297 0.3190 Baa -0.0055 -2.959 -1.056 -0.987 -0.0459 0.6984 0.7142 8 H(1) Bbb -0.0051 -2.702 -0.964 -0.901 0.4191 -0.6355 0.6484 Bcc 0.0106 5.661 2.020 1.888 0.9068 0.3291 -0.2635 Baa -0.0088 -4.671 -1.667 -1.558 -0.0054 0.7381 -0.6747 9 H(1) Bbb -0.0057 -3.056 -1.090 -1.019 -0.4121 0.6131 0.6740 Bcc 0.0145 7.727 2.757 2.578 0.9111 0.2817 0.3008 Baa -0.0075 -1.000 -0.357 -0.334 0.1675 0.7143 0.6795 10 C(13) Bbb -0.0074 -0.989 -0.353 -0.330 -0.4194 -0.5721 0.7048 Bcc 0.0148 1.989 0.710 0.663 0.8922 -0.4030 0.2037 Baa -0.0091 -4.830 -1.724 -1.611 0.3897 0.2765 0.8784 11 H(1) Bbb -0.0068 -3.648 -1.302 -1.217 0.4453 0.7784 -0.4425 Bcc 0.0159 8.479 3.025 2.828 0.8061 -0.5637 -0.1802 Baa -0.0142 -1.910 -0.682 -0.637 0.6034 0.7552 0.2561 12 C(13) Bbb -0.0059 -0.786 -0.280 -0.262 0.7664 -0.4606 -0.4478 Bcc 0.0201 2.696 0.962 0.899 0.2202 -0.4665 0.8567 Baa -0.0076 -4.040 -1.442 -1.348 0.7821 0.6039 -0.1540 13 H(1) Bbb -0.0051 -2.707 -0.966 -0.903 -0.3727 0.6512 0.6611 Bcc 0.0126 6.747 2.407 2.251 0.4995 -0.4596 0.7344 Baa -0.0035 -1.864 -0.665 -0.622 0.5101 0.8168 0.2695 14 H(1) Bbb -0.0026 -1.396 -0.498 -0.466 -0.5015 0.0279 0.8647 Bcc 0.0061 3.260 1.163 1.087 0.6988 -0.5762 0.4239 Baa -0.0055 -2.909 -1.038 -0.970 -0.1715 0.4037 0.8987 15 H(1) Bbb -0.0052 -2.771 -0.989 -0.924 0.9585 0.2794 0.0574 Bcc 0.0106 5.680 2.027 1.895 -0.2279 0.8712 -0.4349 Baa -0.0021 0.153 0.055 0.051 0.1926 0.8065 -0.5590 16 O(17) Bbb -0.0010 0.070 0.025 0.023 0.2608 0.5071 0.8215 Bcc 0.0031 -0.223 -0.079 -0.074 0.9460 -0.3040 -0.1127 Baa -0.0006 0.040 0.014 0.013 0.2125 0.8218 0.5287 17 O(17) Bbb -0.0005 0.038 0.014 0.013 -0.0951 -0.5211 0.8482 Bcc 0.0011 -0.079 -0.028 -0.026 0.9725 -0.2305 -0.0325 Baa -0.0005 -0.287 -0.102 -0.096 -0.0390 -0.4864 0.8729 18 H(1) Bbb -0.0005 -0.269 -0.096 -0.090 0.2266 0.8465 0.4818 Bcc 0.0010 0.555 0.198 0.185 0.9732 -0.2166 -0.0772 Baa -0.8605 62.265 22.218 20.769 -0.2022 0.5530 0.8083 19 O(17) Bbb -0.7591 54.928 19.600 18.322 0.8722 -0.2738 0.4055 Bcc 1.6196 -117.193 -41.817 -39.091 0.4455 0.7870 -0.4269 Baa -1.5336 110.967 39.596 37.015 -0.5341 0.6163 0.5787 20 O(17) Bbb -1.4971 108.326 38.653 36.134 0.7188 -0.0294 0.6946 Bcc 3.0306 -219.294 -78.249 -73.149 0.4451 0.7870 -0.4273 --------------------------------------------------------------------------------- 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 0.000952999 -0.002912777 -0.002805452 2 6 -0.000647158 -0.000496206 -0.000045166 3 1 -0.000537115 -0.002288879 0.003158323 4 1 -0.003710586 0.000408024 -0.001099363 5 6 0.000807411 -0.003179640 -0.004313715 6 1 -0.000354309 0.001700848 -0.002555087 7 6 0.000631230 -0.000700538 0.000765406 8 1 0.000110191 -0.001994292 0.003168723 9 1 0.001385617 -0.002526521 -0.002044682 10 6 -0.004907729 0.002768494 -0.000597155 11 1 -0.000369909 0.001885361 0.002823219 12 6 0.000342581 0.000572932 -0.000804987 13 1 0.001379270 -0.001479608 -0.003125392 14 1 -0.002787579 0.001967834 -0.001397021 15 1 0.002765264 0.003090606 0.000169798 16 8 0.010953212 -0.001146580 0.011176085 17 8 -0.007100381 0.009676504 -0.013991514 18 1 -0.007813827 -0.001924752 0.008594214 19 8 -0.002367034 0.009657480 0.015230197 20 8 0.011267849 -0.013078292 -0.012306430 ------------------------------------------------------------------- Cartesian Forces: Max 0.015230197 RMS 0.005338439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021136543 RMS 0.003938544 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00335 0.00343 0.00418 0.00479 0.00519 Eigenvalues --- 0.00591 0.01154 0.03359 0.03615 0.04188 Eigenvalues --- 0.04620 0.04798 0.04882 0.05593 0.05622 Eigenvalues --- 0.05691 0.05788 0.07543 0.08143 0.08624 Eigenvalues --- 0.12417 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16474 0.17529 Eigenvalues --- 0.19624 0.19699 0.21983 0.25000 0.25000 Eigenvalues --- 0.29185 0.29240 0.29770 0.30202 0.33957 Eigenvalues --- 0.33960 0.34069 0.34077 0.34109 0.34208 Eigenvalues --- 0.34238 0.34264 0.34291 0.34326 0.34482 Eigenvalues --- 0.37138 0.39495 0.52557 0.61219 RFO step: Lambda=-3.81643633D-03 EMin= 3.34761011D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04134544 RMS(Int)= 0.00133555 Iteration 2 RMS(Cart)= 0.00122467 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07200 -0.00411 0.00000 -0.01193 -0.01193 2.06008 R2 2.07214 -0.00388 0.00000 -0.01127 -0.01127 2.06087 R3 2.06784 -0.00385 0.00000 -0.01109 -0.01109 2.05675 R4 2.88425 -0.00663 0.00000 -0.02199 -0.02199 2.86226 R5 2.07402 -0.00305 0.00000 -0.00888 -0.00888 2.06514 R6 2.89619 -0.00746 0.00000 -0.02524 -0.02524 2.87094 R7 2.72246 -0.00957 0.00000 -0.02400 -0.02400 2.69846 R8 2.07397 -0.00373 0.00000 -0.01086 -0.01086 2.06311 R9 2.07147 -0.00351 0.00000 -0.01017 -0.01017 2.06129 R10 2.89506 -0.00748 0.00000 -0.02524 -0.02524 2.86981 R11 2.06524 -0.00334 0.00000 -0.00957 -0.00957 2.05568 R12 2.87563 -0.00676 0.00000 -0.02209 -0.02209 2.85354 R13 2.80280 -0.00995 0.00000 -0.02876 -0.02876 2.77404 R14 2.06842 -0.00364 0.00000 -0.01049 -0.01049 2.05793 R15 2.06887 -0.00363 0.00000 -0.01048 -0.01048 2.05838 R16 2.06930 -0.00412 0.00000 -0.01190 -0.01190 2.05740 R17 2.75639 -0.01761 0.00000 -0.04694 -0.04694 2.70945 R18 1.84070 -0.01175 0.00000 -0.02219 -0.02219 1.81851 R19 2.49989 -0.02114 0.00000 -0.03431 -0.03431 2.46557 A1 1.89142 0.00061 0.00000 0.00311 0.00310 1.89451 A2 1.88262 0.00065 0.00000 0.00482 0.00481 1.88743 A3 1.92453 -0.00059 0.00000 -0.00347 -0.00347 1.92105 A4 1.90079 0.00062 0.00000 0.00354 0.00353 1.90432 A5 1.93406 -0.00074 0.00000 -0.00495 -0.00496 1.92910 A6 1.92919 -0.00048 0.00000 -0.00259 -0.00260 1.92659 A7 1.91586 0.00039 0.00000 0.00246 0.00246 1.91832 A8 1.96377 -0.00063 0.00000 -0.00494 -0.00495 1.95883 A9 1.95611 -0.00039 0.00000 -0.00342 -0.00342 1.95269 A10 1.92458 -0.00006 0.00000 -0.00072 -0.00072 1.92386 A11 1.87419 0.00016 0.00000 0.00527 0.00527 1.87946 A12 1.82580 0.00056 0.00000 0.00171 0.00169 1.82749 A13 1.90529 0.00078 0.00000 0.00405 0.00406 1.90935 A14 1.88629 0.00058 0.00000 -0.00013 -0.00016 1.88612 A15 2.00157 -0.00248 0.00000 -0.01284 -0.01285 1.98872 A16 1.87197 -0.00016 0.00000 0.00550 0.00549 1.87746 A17 1.89736 0.00077 0.00000 0.00410 0.00411 1.90147 A18 1.89721 0.00063 0.00000 0.00041 0.00037 1.89758 A19 1.92940 0.00051 0.00000 0.00197 0.00195 1.93135 A20 2.02279 -0.00176 0.00000 -0.01240 -0.01241 2.01037 A21 1.88652 0.00038 0.00000 0.00007 0.00004 1.88656 A22 1.93068 0.00043 0.00000 0.00171 0.00168 1.93237 A23 1.76073 0.00014 0.00000 0.01053 0.01052 1.77125 A24 1.91492 0.00057 0.00000 0.00128 0.00124 1.91616 A25 1.93955 -0.00087 0.00000 -0.00568 -0.00570 1.93386 A26 1.91714 -0.00067 0.00000 -0.00446 -0.00448 1.91266 A27 1.92419 -0.00034 0.00000 -0.00130 -0.00131 1.92289 A28 1.90226 0.00063 0.00000 0.00243 0.00241 1.90468 A29 1.89613 0.00071 0.00000 0.00506 0.00506 1.90119 A30 1.88347 0.00060 0.00000 0.00439 0.00439 1.88786 A31 1.87731 -0.00293 0.00000 -0.01156 -0.01156 1.86575 A32 1.75173 -0.00094 0.00000 -0.00571 -0.00571 1.74602 A33 1.96699 -0.00411 0.00000 -0.01618 -0.01618 1.95081 D1 -1.05108 0.00008 0.00000 0.00259 0.00260 -1.04848 D2 1.09913 -0.00016 0.00000 0.00001 0.00000 1.09913 D3 -3.13211 -0.00013 0.00000 -0.00347 -0.00346 -3.13557 D4 3.13796 0.00018 0.00000 0.00417 0.00417 -3.14105 D5 -0.99501 -0.00006 0.00000 0.00158 0.00157 -0.99344 D6 1.05694 -0.00003 0.00000 -0.00189 -0.00189 1.05505 D7 1.02899 0.00021 0.00000 0.00473 0.00473 1.03372 D8 -3.10398 -0.00003 0.00000 0.00214 0.00213 -3.10185 D9 -1.05203 0.00000 0.00000 -0.00133 -0.00133 -1.05337 D10 0.98908 0.00005 0.00000 -0.00144 -0.00144 0.98765 D11 -1.04154 -0.00049 0.00000 -0.01007 -0.01007 -1.05161 D12 3.12258 -0.00009 0.00000 -0.00199 -0.00200 3.12058 D13 3.13441 0.00006 0.00000 -0.00228 -0.00227 3.13214 D14 1.10379 -0.00048 0.00000 -0.01091 -0.01091 1.09288 D15 -1.01527 -0.00008 0.00000 -0.00283 -0.00284 -1.01811 D16 -1.13858 0.00051 0.00000 0.00442 0.00442 -1.13415 D17 3.11399 -0.00003 0.00000 -0.00422 -0.00421 3.10978 D18 0.99493 0.00037 0.00000 0.00387 0.00386 0.99879 D19 1.24539 0.00026 0.00000 -0.00044 -0.00044 1.24494 D20 -0.85997 -0.00009 0.00000 -0.00488 -0.00487 -0.86484 D21 -2.90512 -0.00036 0.00000 -0.00728 -0.00729 -2.91241 D22 -1.16787 0.00012 0.00000 -0.01237 -0.01237 -1.18023 D23 1.04650 -0.00030 0.00000 -0.01857 -0.01857 1.02793 D24 -3.07978 -0.00049 0.00000 -0.02568 -0.02567 -3.10545 D25 0.96993 -0.00001 0.00000 -0.01289 -0.01290 0.95704 D26 -3.09889 -0.00042 0.00000 -0.01909 -0.01910 -3.11799 D27 -0.94198 -0.00062 0.00000 -0.02620 -0.02620 -0.96818 D28 3.00224 0.00056 0.00000 -0.00388 -0.00389 2.99836 D29 -1.06658 0.00015 0.00000 -0.01008 -0.01009 -1.07667 D30 1.09033 -0.00005 0.00000 -0.01719 -0.01719 1.07314 D31 0.93590 -0.00011 0.00000 -0.00512 -0.00511 0.93079 D32 -1.17051 0.00010 0.00000 -0.00152 -0.00152 -1.17203 D33 3.03929 -0.00001 0.00000 -0.00335 -0.00335 3.03594 D34 -3.13357 -0.00049 0.00000 -0.01119 -0.01119 3.13843 D35 1.04320 -0.00027 0.00000 -0.00759 -0.00760 1.03561 D36 -1.03017 -0.00038 0.00000 -0.00943 -0.00943 -1.03960 D37 -1.20613 0.00021 0.00000 0.00291 0.00291 -1.20321 D38 2.97065 0.00043 0.00000 0.00651 0.00650 2.97715 D39 0.89727 0.00032 0.00000 0.00467 0.00467 0.90194 D40 -1.12876 0.00077 0.00000 0.00649 0.00651 -1.12225 D41 3.12939 -0.00001 0.00000 -0.00056 -0.00055 3.12884 D42 1.09199 -0.00079 0.00000 -0.00824 -0.00826 1.08373 D43 -2.14590 0.00107 0.00000 0.11895 0.11895 -2.02695 Item Value Threshold Converged? Maximum Force 0.021137 0.000450 NO RMS Force 0.003939 0.000300 NO Maximum Displacement 0.173409 0.001800 NO RMS Displacement 0.041486 0.001200 NO Predicted change in Energy=-1.961065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.652961 2.302298 1.142982 2 6 0 2.042696 1.612412 0.394262 3 1 0 2.075130 2.126050 -0.567227 4 1 0 3.054258 1.334086 0.683843 5 6 0 1.160903 0.383758 0.310628 6 1 0 1.135158 -0.122484 1.278783 7 6 0 -0.249300 0.718227 -0.144940 8 1 0 -0.207208 1.231493 -1.107596 9 1 0 -0.683339 1.409864 0.578295 10 6 0 -1.159617 -0.490862 -0.270209 11 1 0 -0.834670 -1.133032 -1.085914 12 6 0 -1.344653 -1.290020 0.997582 13 1 0 -1.666909 -0.647884 1.815964 14 1 0 -0.404241 -1.768387 1.268237 15 1 0 -2.090064 -2.068763 0.845102 16 8 0 1.641685 -0.551585 -0.655325 17 8 0 2.834789 -1.133835 -0.113836 18 1 0 3.479913 -0.822686 -0.756522 19 8 0 -2.463780 -0.030551 -0.762319 20 8 0 -3.051173 0.761761 0.091800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.090145 0.000000 3 H 1.770340 1.090568 0.000000 4 H 1.764051 1.088384 1.775128 0.000000 5 C 2.148426 1.514644 2.154536 2.151095 0.000000 6 H 2.483170 2.148458 3.057321 2.481632 1.092826 7 C 2.790452 2.518641 2.750139 3.461165 1.519238 8 H 3.109977 2.731803 2.510238 3.722492 2.145168 9 H 2.563905 2.739738 3.071530 3.739855 2.127385 10 C 4.208259 3.888457 4.171335 4.690138 2.546987 11 H 4.791427 4.243539 4.399726 4.933810 2.869371 12 C 4.680981 4.501360 5.080657 5.131743 3.090510 13 H 4.491995 4.570705 5.232319 5.243980 3.365537 14 H 4.562701 4.263934 4.968183 4.682742 2.828147 15 H 5.762391 5.552838 6.077826 6.170044 4.107226 16 O 3.373231 2.438305 2.713921 2.710073 1.427964 17 O 3.844908 2.903007 3.377795 2.602901 2.298946 18 H 4.087957 3.052802 3.271742 2.628213 2.823495 19 O 5.100972 4.934100 5.028985 5.865353 3.802788 20 O 5.060347 5.173258 5.345520 6.160711 4.234662 6 7 8 9 10 6 H 0.000000 7 C 2.156503 0.000000 8 H 3.054506 1.091752 0.000000 9 H 2.479053 1.090789 1.760894 0.000000 10 C 2.793039 1.518639 2.138880 2.135312 0.000000 11 H 3.239324 2.157602 2.446458 3.042829 1.087817 12 C 2.755300 2.556993 3.476146 2.811140 1.510029 13 H 2.901066 2.778672 3.769614 2.594910 2.152701 14 H 2.253631 2.864319 3.831799 3.264229 2.137634 15 H 3.791851 3.483663 4.271986 3.761769 2.144627 16 O 2.044865 2.334253 2.608126 3.282504 2.828302 17 O 2.418877 3.597597 3.979458 4.396211 4.048845 18 H 3.182865 4.081112 4.235300 4.909041 4.676735 19 O 4.138466 2.417798 2.608465 2.653679 1.467957 20 O 4.440291 2.812194 3.122073 2.502669 2.297412 11 12 13 14 15 11 H 0.000000 12 C 2.150740 0.000000 13 H 3.057594 1.089007 0.000000 14 H 2.476080 1.089249 1.774785 0.000000 15 H 2.486046 1.088727 1.772155 1.763879 0.000000 16 O 2.579888 3.492220 4.130779 3.060475 4.298727 17 O 3.796033 4.327515 4.921947 3.578281 5.103708 18 H 4.338254 5.154777 5.756563 4.481144 5.928115 19 O 1.993533 2.436382 2.768329 3.374156 2.622551 20 O 3.144858 2.818237 2.622218 3.846024 3.082704 16 17 18 19 20 16 O 0.000000 17 O 1.433780 0.000000 18 H 1.860866 0.962312 0.000000 19 O 4.139778 5.450927 5.996249 0.000000 20 O 4.930110 6.187093 6.773862 1.304726 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.646579 2.308677 1.142409 2 6 0 2.039075 1.620436 0.393618 3 1 0 2.071160 2.134877 -0.567454 4 1 0 3.051082 1.344712 0.684132 5 6 0 1.160802 0.389394 0.308080 6 1 0 1.135377 -0.117638 1.275831 7 6 0 -0.249814 0.720275 -0.148829 8 1 0 -0.208069 1.234373 -1.111057 9 1 0 -0.686591 1.410163 0.574429 10 6 0 -1.156619 -0.491249 -0.276019 11 1 0 -0.828969 -1.131905 -1.091832 12 6 0 -1.340856 -1.291862 0.990971 13 1 0 -1.665818 -0.651234 1.809465 14 1 0 -0.399420 -1.767811 1.262331 15 1 0 -2.083923 -2.072564 0.837074 16 8 0 1.645272 -0.543888 -0.658023 17 8 0 2.839383 -1.123217 -0.115621 18 1 0 3.484361 -0.809795 -0.757350 19 8 0 -2.461505 -0.034205 -0.769256 20 8 0 -3.052062 0.755834 0.084787 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0358997 0.8330529 0.7403045 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 495.0860752135 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 = 495.0739499275 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000859 -0.001058 -0.000029 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.865926270 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000310647 0.000065464 -0.000096314 2 6 0.000454537 0.000437788 0.000572839 3 1 -0.000039666 0.000070153 -0.000035448 4 1 0.000150866 0.000531932 0.000242779 5 6 -0.001604719 -0.000283244 -0.003420677 6 1 0.000050917 0.000277784 0.000121466 7 6 0.000457016 0.000785051 0.000962413 8 1 0.000276795 0.000216378 0.000029645 9 1 -0.000265036 -0.000067732 -0.000276308 10 6 -0.002863440 0.000543063 -0.002333627 11 1 0.000601770 -0.000206033 0.000168357 12 6 0.000360482 -0.001071159 0.000543081 13 1 0.000135681 -0.000104779 0.000055211 14 1 -0.000446428 -0.000268657 0.000043365 15 1 0.000024949 -0.000100150 0.000295082 16 8 0.003726818 -0.001684803 0.006206947 17 8 -0.002807956 0.001748865 -0.005917344 18 1 0.001653168 -0.001295453 0.001545484 19 8 -0.000257907 0.002563254 0.004980748 20 8 0.000081507 -0.002157720 -0.003687699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006206947 RMS 0.001787705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006649811 RMS 0.001192385 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.88D-03 DEPred=-1.96D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 4.9962D-01 Trust test= 9.60D-01 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00344 0.00418 0.00478 0.00530 Eigenvalues --- 0.00591 0.01154 0.03436 0.03695 0.04213 Eigenvalues --- 0.04673 0.04837 0.04947 0.05637 0.05670 Eigenvalues --- 0.05724 0.05822 0.07495 0.08029 0.08492 Eigenvalues --- 0.12321 0.15673 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16181 0.16407 0.17368 Eigenvalues --- 0.19511 0.19709 0.22100 0.23958 0.25066 Eigenvalues --- 0.29205 0.29543 0.30010 0.31232 0.33958 Eigenvalues --- 0.33978 0.34069 0.34092 0.34123 0.34233 Eigenvalues --- 0.34253 0.34284 0.34315 0.34460 0.35526 Eigenvalues --- 0.37241 0.40951 0.52458 0.58147 RFO step: Lambda=-5.88045616D-04 EMin= 3.34481626D-03 Quartic linear search produced a step of -0.03025. Iteration 1 RMS(Cart)= 0.01780949 RMS(Int)= 0.00017692 Iteration 2 RMS(Cart)= 0.00022320 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06008 -0.00013 0.00036 -0.00255 -0.00219 2.05789 R2 2.06087 0.00006 0.00034 -0.00187 -0.00153 2.05934 R3 2.05675 0.00007 0.00034 -0.00182 -0.00148 2.05526 R4 2.86226 0.00144 0.00067 0.00070 0.00136 2.86362 R5 2.06514 -0.00002 0.00027 -0.00167 -0.00141 2.06374 R6 2.87094 0.00156 0.00076 0.00057 0.00133 2.87228 R7 2.69846 0.00043 0.00073 -0.00330 -0.00258 2.69589 R8 2.06311 0.00009 0.00033 -0.00173 -0.00140 2.06171 R9 2.06129 -0.00012 0.00031 -0.00219 -0.00188 2.05941 R10 2.86981 0.00205 0.00076 0.00219 0.00296 2.87277 R11 2.05568 0.00018 0.00029 -0.00124 -0.00096 2.05472 R12 2.85354 0.00159 0.00067 0.00108 0.00175 2.85529 R13 2.77404 -0.00015 0.00087 -0.00564 -0.00477 2.76926 R14 2.05793 -0.00006 0.00032 -0.00208 -0.00176 2.05616 R15 2.05838 -0.00026 0.00032 -0.00263 -0.00231 2.05607 R16 2.05740 0.00001 0.00036 -0.00212 -0.00176 2.05563 R17 2.70945 -0.00280 0.00142 -0.01580 -0.01438 2.69507 R18 1.81851 -0.00034 0.00067 -0.00466 -0.00398 1.81452 R19 2.46557 -0.00376 0.00104 -0.01217 -0.01113 2.45445 A1 1.89451 -0.00014 -0.00009 -0.00105 -0.00115 1.89337 A2 1.88743 -0.00053 -0.00015 -0.00247 -0.00261 1.88482 A3 1.92105 0.00026 0.00011 0.00046 0.00056 1.92161 A4 1.90432 -0.00020 -0.00011 0.00033 0.00022 1.90454 A5 1.92910 -0.00016 0.00015 -0.00176 -0.00161 1.92749 A6 1.92659 0.00074 0.00008 0.00439 0.00447 1.93106 A7 1.91832 0.00002 -0.00007 -0.00467 -0.00476 1.91356 A8 1.95883 -0.00052 0.00015 -0.00196 -0.00184 1.95699 A9 1.95269 -0.00003 0.00010 0.00234 0.00243 1.95512 A10 1.92386 -0.00011 0.00002 -0.00381 -0.00380 1.92006 A11 1.87946 -0.00028 -0.00016 -0.00097 -0.00112 1.87834 A12 1.82749 0.00096 -0.00005 0.00964 0.00958 1.83708 A13 1.90935 -0.00075 -0.00012 -0.00393 -0.00405 1.90530 A14 1.88612 -0.00016 0.00000 0.00167 0.00168 1.88780 A15 1.98872 0.00157 0.00039 0.00548 0.00587 1.99459 A16 1.87746 0.00017 -0.00017 -0.00152 -0.00169 1.87577 A17 1.90147 -0.00026 -0.00012 -0.00008 -0.00020 1.90127 A18 1.89758 -0.00063 -0.00001 -0.00197 -0.00199 1.89559 A19 1.93135 -0.00042 -0.00006 -0.00609 -0.00616 1.92519 A20 2.01037 0.00051 0.00038 0.00163 0.00197 2.01234 A21 1.88656 0.00031 0.00000 0.00609 0.00607 1.89263 A22 1.93237 -0.00032 -0.00005 -0.00644 -0.00651 1.92586 A23 1.77125 0.00009 -0.00032 0.00225 0.00196 1.77321 A24 1.91616 -0.00022 -0.00004 0.00312 0.00306 1.91922 A25 1.93386 0.00004 0.00017 -0.00055 -0.00038 1.93347 A26 1.91266 0.00039 0.00014 0.00150 0.00163 1.91430 A27 1.92289 0.00033 0.00004 0.00159 0.00163 1.92452 A28 1.90468 -0.00018 -0.00007 -0.00032 -0.00039 1.90428 A29 1.90119 -0.00019 -0.00015 -0.00012 -0.00027 1.90092 A30 1.88786 -0.00042 -0.00013 -0.00217 -0.00230 1.88556 A31 1.86575 0.00665 0.00035 0.02360 0.02395 1.88971 A32 1.74602 0.00470 0.00017 0.02732 0.02749 1.77351 A33 1.95081 0.00500 0.00049 0.01638 0.01687 1.96769 D1 -1.04848 -0.00001 -0.00008 -0.00339 -0.00348 -1.05196 D2 1.09913 -0.00050 0.00000 -0.01304 -0.01303 1.08610 D3 -3.13557 0.00035 0.00010 -0.00056 -0.00045 -3.13602 D4 -3.14105 0.00010 -0.00013 -0.00126 -0.00139 3.14074 D5 -0.99344 -0.00039 -0.00005 -0.01090 -0.01094 -1.00439 D6 1.05505 0.00046 0.00006 0.00158 0.00163 1.05668 D7 1.03372 -0.00003 -0.00014 -0.00340 -0.00355 1.03017 D8 -3.10185 -0.00053 -0.00006 -0.01304 -0.01310 -3.11496 D9 -1.05337 0.00033 0.00004 -0.00056 -0.00052 -1.05389 D10 0.98765 0.00001 0.00004 -0.01106 -0.01101 0.97663 D11 -1.05161 0.00031 0.00030 -0.00805 -0.00774 -1.05935 D12 3.12058 0.00021 0.00006 -0.01028 -0.01023 3.11036 D13 3.13214 -0.00042 0.00007 -0.02122 -0.02114 3.11099 D14 1.09288 -0.00012 0.00033 -0.01821 -0.01787 1.07502 D15 -1.01811 -0.00022 0.00009 -0.02044 -0.02036 -1.03847 D16 -1.13415 -0.00028 -0.00013 -0.01898 -0.01912 -1.15327 D17 3.10978 0.00002 0.00013 -0.01597 -0.01585 3.09393 D18 0.99879 -0.00008 -0.00012 -0.01821 -0.01834 0.98045 D19 1.24494 -0.00005 0.00001 -0.00414 -0.00415 1.24080 D20 -0.86484 0.00013 0.00015 0.00086 0.00101 -0.86383 D21 -2.91241 -0.00009 0.00022 0.00091 0.00114 -2.91127 D22 -1.18023 0.00029 0.00037 -0.00159 -0.00123 -1.18146 D23 1.02793 -0.00010 0.00056 -0.01438 -0.01383 1.01410 D24 -3.10545 0.00022 0.00078 -0.00445 -0.00367 -3.10911 D25 0.95704 0.00020 0.00039 -0.00296 -0.00257 0.95446 D26 -3.11799 -0.00018 0.00058 -0.01575 -0.01517 -3.13316 D27 -0.96818 0.00013 0.00079 -0.00581 -0.00501 -0.97319 D28 2.99836 -0.00009 0.00012 -0.00592 -0.00580 2.99255 D29 -1.07667 -0.00048 0.00031 -0.01871 -0.01840 -1.09507 D30 1.07314 -0.00016 0.00052 -0.00877 -0.00824 1.06490 D31 0.93079 0.00027 0.00015 -0.00948 -0.00932 0.92146 D32 -1.17203 0.00021 0.00005 -0.00970 -0.00965 -1.18169 D33 3.03594 0.00028 0.00010 -0.00893 -0.00883 3.02711 D34 3.13843 -0.00016 0.00034 -0.02209 -0.02175 3.11668 D35 1.03561 -0.00022 0.00023 -0.02232 -0.02208 1.01353 D36 -1.03960 -0.00015 0.00029 -0.02155 -0.02126 -1.06086 D37 -1.20321 -0.00034 -0.00009 -0.02114 -0.02123 -1.22444 D38 2.97715 -0.00040 -0.00020 -0.02136 -0.02156 2.95560 D39 0.90194 -0.00033 -0.00014 -0.02059 -0.02074 0.88121 D40 -1.12225 -0.00040 -0.00020 -0.01359 -0.01379 -1.13604 D41 3.12884 -0.00010 0.00002 -0.01018 -0.01016 3.11868 D42 1.08373 0.00031 0.00025 -0.00526 -0.00500 1.07873 D43 -2.02695 0.00007 -0.00360 0.03774 0.03414 -1.99281 Item Value Threshold Converged? Maximum Force 0.006650 0.000450 NO RMS Force 0.001192 0.000300 NO Maximum Displacement 0.057264 0.001800 NO RMS Displacement 0.017849 0.001200 NO Predicted change in Energy=-2.975879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.652559 2.318504 1.120032 2 6 0 2.045402 1.617801 0.384789 3 1 0 2.081948 2.117079 -0.583178 4 1 0 3.055299 1.347369 0.684533 5 6 0 1.162199 0.388517 0.313087 6 1 0 1.135545 -0.101684 1.288605 7 6 0 -0.249620 0.723520 -0.139428 8 1 0 -0.204986 1.239936 -1.099444 9 1 0 -0.683296 1.413938 0.583689 10 6 0 -1.166839 -0.481772 -0.269827 11 1 0 -0.841554 -1.116417 -1.090596 12 6 0 -1.341748 -1.299227 0.988807 13 1 0 -1.643086 -0.666612 1.821214 14 1 0 -0.404975 -1.793385 1.237935 15 1 0 -2.097582 -2.066788 0.837600 16 8 0 1.644621 -0.562151 -0.634906 17 8 0 2.833149 -1.151753 -0.111715 18 1 0 3.494568 -0.836953 -0.732534 19 8 0 -2.471555 -0.021286 -0.752690 20 8 0 -3.077509 0.751225 0.097619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088988 0.000000 3 H 1.768013 1.089758 0.000000 4 H 1.760808 1.087599 1.773967 0.000000 5 C 2.148596 1.515364 2.153406 2.154344 0.000000 6 H 2.480531 2.145077 3.053221 2.479942 1.092082 7 C 2.783613 2.518267 2.752295 3.462743 1.519944 8 H 3.088665 2.722127 2.503193 3.718006 2.142277 9 H 2.561664 2.743522 3.082622 3.740547 2.128512 10 C 4.209781 3.892970 4.172149 4.699256 2.553744 11 H 4.786038 4.241135 4.388603 4.940322 2.872312 12 C 4.697986 4.510729 5.085664 5.141116 3.094322 13 H 4.501539 4.570209 5.235066 5.236696 3.355200 14 H 4.599455 4.285837 4.979254 4.705750 2.841140 15 H 5.777033 5.562872 6.082090 6.183209 4.114584 16 O 3.373136 2.439793 2.715180 2.716099 1.426602 17 O 3.866999 2.921898 3.387011 2.632293 2.311918 18 H 4.096573 3.061749 3.277821 2.640511 2.834616 19 O 5.098041 4.937951 5.033460 5.872387 3.808935 20 O 5.086770 5.203617 5.380430 6.189603 4.260646 6 7 8 9 10 6 H 0.000000 7 C 2.153816 0.000000 8 H 3.049548 1.091012 0.000000 9 H 2.470263 1.089793 1.758406 0.000000 10 C 2.806091 1.520205 2.139557 2.134483 0.000000 11 H 3.255641 2.154176 2.440839 3.038251 1.087311 12 C 2.767845 2.560696 3.478558 2.821160 1.510955 13 H 2.885066 2.778189 3.772705 2.604104 2.152540 14 H 2.288585 2.873339 3.834628 3.285182 2.138717 15 H 3.810268 3.486455 4.274164 3.765651 2.145915 16 O 2.042323 2.342349 2.623806 3.287719 2.836204 17 O 2.438319 3.608446 3.990746 4.408145 4.058790 18 H 3.192275 4.099487 4.258496 4.924785 4.697762 19 O 4.145421 2.422358 2.616916 2.653986 1.465431 20 O 4.460462 2.837941 3.150108 2.531345 2.303466 11 12 13 14 15 11 H 0.000000 12 C 2.146516 0.000000 13 H 3.053427 1.088075 0.000000 14 H 2.463928 1.088026 1.772781 0.000000 15 H 2.489729 1.087795 1.770468 1.760663 0.000000 16 O 2.587650 3.478236 4.105175 3.037156 4.293750 17 O 3.803013 4.320031 4.899823 3.566328 5.103979 18 H 4.359847 5.154286 5.739873 4.472578 5.937167 19 O 1.992584 2.437706 2.779891 3.372488 2.617816 20 O 3.146336 2.830447 2.653038 3.862356 3.073927 16 17 18 19 20 16 O 0.000000 17 O 1.426169 0.000000 18 H 1.872792 0.960204 0.000000 19 O 4.153229 5.461565 6.021656 0.000000 20 O 4.955810 6.212972 6.812023 1.298837 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.645138 2.326147 1.123875 2 6 0 2.041915 1.630320 0.386117 3 1 0 2.076937 2.133725 -0.579766 4 1 0 3.052818 1.363427 0.685640 5 6 0 1.164583 0.397190 0.308610 6 1 0 1.139403 -0.097122 1.282091 7 6 0 -0.248411 0.727385 -0.143772 8 1 0 -0.205388 1.247933 -1.101627 9 1 0 -0.685961 1.412783 0.581782 10 6 0 -1.159821 -0.481673 -0.279907 11 1 0 -0.830841 -1.111411 -1.102980 12 6 0 -1.331954 -1.305092 0.975217 13 1 0 -1.636990 -0.677319 1.809940 14 1 0 -0.393075 -1.795845 1.223145 15 1 0 -2.084028 -2.075582 0.820207 16 8 0 1.652300 -0.547302 -0.642840 17 8 0 2.843146 -1.133433 -0.121020 18 1 0 3.503606 -0.812978 -0.739965 19 8 0 -2.466279 -0.025369 -0.762030 20 8 0 -3.076602 0.740787 0.090899 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0326177 0.8295256 0.7351189 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 494.6071883861 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 = 494.5950474661 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.28D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001550 -0.000269 -0.000685 Ang= -0.20 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866188322 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000112594 0.000472523 0.000431019 2 6 -0.000033097 0.000132664 -0.000126949 3 1 0.000155434 0.000386127 -0.000550735 4 1 0.000642726 -0.000077318 0.000227782 5 6 0.000461806 -0.000595883 0.000266024 6 1 -0.000042370 -0.000281957 0.000821293 7 6 0.000127553 -0.000102367 -0.000352311 8 1 -0.000126064 0.000353099 -0.000582018 9 1 -0.000092556 0.000431917 0.000504560 10 6 -0.000644294 -0.000301991 -0.000830299 11 1 0.000073225 -0.000259672 -0.000505285 12 6 0.000118051 0.000166091 0.000389252 13 1 -0.000225470 0.000192895 0.000683351 14 1 0.000533184 -0.000245109 0.000091072 15 1 -0.000523234 -0.000357788 -0.000041716 16 8 0.000662463 -0.000754476 -0.000264193 17 8 -0.002577565 -0.000130279 0.001123369 18 1 0.001041069 0.001017183 -0.001242928 19 8 0.000721267 -0.000681652 -0.000911085 20 8 -0.000159533 0.000635994 0.000869797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002577565 RMS 0.000613357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001854198 RMS 0.000457583 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.62D-04 DEPred=-2.98D-04 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 8.4026D-01 3.1105D-01 Trust test= 8.81D-01 RLast= 1.04D-01 DXMaxT set to 5.00D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.00342 0.00417 0.00458 0.00508 Eigenvalues --- 0.00595 0.01154 0.03404 0.03780 0.04269 Eigenvalues --- 0.04642 0.04824 0.04951 0.05622 0.05664 Eigenvalues --- 0.05718 0.05808 0.07458 0.08002 0.08550 Eigenvalues --- 0.12400 0.15825 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16035 0.16261 0.16646 0.17593 Eigenvalues --- 0.19692 0.19839 0.22098 0.24754 0.25450 Eigenvalues --- 0.29241 0.29510 0.29939 0.30540 0.33959 Eigenvalues --- 0.34002 0.34069 0.34096 0.34172 0.34245 Eigenvalues --- 0.34274 0.34310 0.34451 0.34726 0.36148 Eigenvalues --- 0.37697 0.41105 0.53973 0.59793 RFO step: Lambda=-8.94152615D-05 EMin= 3.29176648D-03 Quartic linear search produced a step of -0.09867. Iteration 1 RMS(Cart)= 0.01697008 RMS(Int)= 0.00056086 Iteration 2 RMS(Cart)= 0.00053436 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 0.00064 0.00022 0.00116 0.00137 2.05926 R2 2.05934 0.00067 0.00015 0.00140 0.00156 2.06090 R3 2.05526 0.00068 0.00015 0.00143 0.00158 2.05684 R4 2.86362 0.00112 -0.00013 0.00376 0.00362 2.86725 R5 2.06374 0.00086 0.00014 0.00194 0.00208 2.06582 R6 2.87228 0.00035 -0.00013 0.00149 0.00136 2.87363 R7 2.69589 -0.00013 0.00025 -0.00086 -0.00061 2.69528 R8 2.06171 0.00067 0.00014 0.00145 0.00159 2.06331 R9 2.05941 0.00065 0.00019 0.00125 0.00144 2.06085 R10 2.87277 0.00076 -0.00029 0.00313 0.00284 2.87561 R11 2.05472 0.00056 0.00009 0.00123 0.00132 2.05604 R12 2.85529 0.00107 -0.00017 0.00367 0.00349 2.85878 R13 2.76926 -0.00050 0.00047 -0.00241 -0.00193 2.76733 R14 2.05616 0.00070 0.00017 0.00140 0.00158 2.05774 R15 2.05607 0.00059 0.00023 0.00099 0.00122 2.05729 R16 2.05563 0.00062 0.00017 0.00122 0.00139 2.05703 R17 2.69507 -0.00169 0.00142 -0.00749 -0.00607 2.68900 R18 1.81452 0.00185 0.00039 0.00222 0.00262 1.81714 R19 2.45445 0.00102 0.00110 -0.00117 -0.00008 2.45437 A1 1.89337 -0.00012 0.00011 -0.00063 -0.00051 1.89285 A2 1.88482 -0.00013 0.00026 -0.00174 -0.00148 1.88334 A3 1.92161 0.00013 -0.00006 0.00087 0.00082 1.92243 A4 1.90454 -0.00013 -0.00002 -0.00067 -0.00069 1.90385 A5 1.92749 0.00019 0.00016 0.00085 0.00100 1.92849 A6 1.93106 0.00005 -0.00044 0.00121 0.00077 1.93183 A7 1.91356 -0.00015 0.00047 -0.00078 -0.00031 1.91325 A8 1.95699 0.00028 0.00018 0.00013 0.00032 1.95730 A9 1.95512 0.00015 -0.00024 0.00074 0.00051 1.95563 A10 1.92006 0.00005 0.00038 -0.00025 0.00012 1.92018 A11 1.87834 0.00018 0.00011 0.00148 0.00159 1.87993 A12 1.83708 -0.00052 -0.00095 -0.00127 -0.00222 1.83486 A13 1.90530 0.00022 0.00040 0.00122 0.00162 1.90692 A14 1.88780 -0.00019 -0.00017 -0.00190 -0.00207 1.88573 A15 1.99459 -0.00009 -0.00058 0.00112 0.00054 1.99513 A16 1.87577 -0.00002 0.00017 -0.00058 -0.00041 1.87537 A17 1.90127 -0.00007 0.00002 0.00015 0.00017 1.90144 A18 1.89559 0.00017 0.00020 -0.00014 0.00006 1.89564 A19 1.92519 0.00020 0.00061 0.00067 0.00128 1.92646 A20 2.01234 -0.00022 -0.00019 -0.00114 -0.00133 2.01101 A21 1.89263 -0.00029 -0.00060 -0.00148 -0.00207 1.89056 A22 1.92586 0.00006 0.00064 0.00039 0.00104 1.92690 A23 1.77321 -0.00001 -0.00019 0.00100 0.00081 1.77402 A24 1.91922 0.00028 -0.00030 0.00080 0.00050 1.91972 A25 1.93347 0.00039 0.00004 0.00219 0.00223 1.93571 A26 1.91430 -0.00013 -0.00016 -0.00027 -0.00044 1.91386 A27 1.92452 -0.00006 -0.00016 -0.00005 -0.00021 1.92431 A28 1.90428 -0.00010 0.00004 -0.00038 -0.00034 1.90394 A29 1.90092 -0.00018 0.00003 -0.00118 -0.00115 1.89977 A30 1.88556 0.00007 0.00023 -0.00039 -0.00016 1.88540 A31 1.88971 -0.00122 -0.00236 0.00161 -0.00076 1.88895 A32 1.77351 -0.00071 -0.00271 0.00289 0.00018 1.77369 A33 1.96769 -0.00090 -0.00166 0.00101 -0.00066 1.96703 D1 -1.05196 0.00005 0.00034 -0.00261 -0.00226 -1.05422 D2 1.08610 0.00019 0.00129 -0.00339 -0.00211 1.08399 D3 -3.13602 -0.00017 0.00004 -0.00442 -0.00437 -3.14040 D4 3.14074 0.00000 0.00014 -0.00292 -0.00279 3.13796 D5 -1.00439 0.00014 0.00108 -0.00371 -0.00263 -1.00702 D6 1.05668 -0.00023 -0.00016 -0.00474 -0.00490 1.05178 D7 1.03017 0.00000 0.00035 -0.00344 -0.00309 1.02708 D8 -3.11496 0.00014 0.00129 -0.00423 -0.00294 -3.11789 D9 -1.05389 -0.00023 0.00005 -0.00526 -0.00520 -1.05909 D10 0.97663 -0.00003 0.00109 -0.00821 -0.00712 0.96951 D11 -1.05935 -0.00001 0.00076 -0.00713 -0.00637 -1.06572 D12 3.11036 -0.00003 0.00101 -0.00631 -0.00530 3.10506 D13 3.11099 0.00001 0.00209 -0.00930 -0.00721 3.10378 D14 1.07502 0.00002 0.00176 -0.00822 -0.00646 1.06856 D15 -1.03847 0.00001 0.00201 -0.00740 -0.00539 -1.04386 D16 -1.15327 -0.00004 0.00189 -0.00837 -0.00648 -1.15976 D17 3.09393 -0.00002 0.00156 -0.00729 -0.00573 3.08820 D18 0.98045 -0.00004 0.00181 -0.00647 -0.00466 0.97579 D19 1.24080 -0.00006 0.00041 -0.00261 -0.00220 1.23860 D20 -0.86383 -0.00008 -0.00010 -0.00307 -0.00317 -0.86701 D21 -2.91127 0.00004 -0.00011 -0.00285 -0.00296 -2.91423 D22 -1.18146 -0.00020 0.00012 -0.01112 -0.01100 -1.19246 D23 1.01410 -0.00011 0.00136 -0.01093 -0.00957 1.00453 D24 -3.10911 -0.00014 0.00036 -0.01186 -0.01150 -3.12062 D25 0.95446 -0.00003 0.00025 -0.00865 -0.00839 0.94607 D26 -3.13316 0.00005 0.00150 -0.00846 -0.00696 -3.14012 D27 -0.97319 0.00003 0.00049 -0.00939 -0.00889 -0.98208 D28 2.99255 -0.00001 0.00057 -0.00932 -0.00875 2.98380 D29 -1.09507 0.00007 0.00182 -0.00914 -0.00732 -1.10239 D30 1.06490 0.00005 0.00081 -0.01007 -0.00925 1.05565 D31 0.92146 -0.00016 0.00092 -0.00875 -0.00783 0.91363 D32 -1.18169 -0.00021 0.00095 -0.00950 -0.00855 -1.19023 D33 3.02711 -0.00018 0.00087 -0.00882 -0.00795 3.01916 D34 3.11668 -0.00001 0.00215 -0.00842 -0.00627 3.11040 D35 1.01353 -0.00005 0.00218 -0.00917 -0.00699 1.00653 D36 -1.06086 -0.00002 0.00210 -0.00849 -0.00640 -1.06726 D37 -1.22444 0.00016 0.00209 -0.00658 -0.00448 -1.22892 D38 2.95560 0.00012 0.00213 -0.00733 -0.00520 2.95039 D39 0.88121 0.00015 0.00205 -0.00666 -0.00461 0.87660 D40 -1.13604 0.00019 0.00136 0.00724 0.00860 -1.12744 D41 3.11868 0.00008 0.00100 0.00660 0.00760 3.12628 D42 1.07873 -0.00010 0.00049 0.00531 0.00580 1.08453 D43 -1.99281 0.00048 -0.00337 0.08937 0.08600 -1.90681 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.096945 0.001800 NO RMS Displacement 0.017084 0.001200 NO Predicted change in Energy=-4.864271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.658055 2.321433 1.106476 2 6 0 2.049293 1.612907 0.376816 3 1 0 2.090797 2.105847 -0.595118 4 1 0 3.058342 1.341536 0.681553 5 6 0 1.160447 0.384937 0.312143 6 1 0 1.131993 -0.099627 1.291651 7 6 0 -0.250776 0.722126 -0.143009 8 1 0 -0.205450 1.239499 -1.103435 9 1 0 -0.683021 1.413750 0.580956 10 6 0 -1.171518 -0.482348 -0.273673 11 1 0 -0.853900 -1.114090 -1.100587 12 6 0 -1.338978 -1.305279 0.984626 13 1 0 -1.626465 -0.675715 1.825294 14 1 0 -0.402789 -1.808422 1.220433 15 1 0 -2.102966 -2.066686 0.838051 16 8 0 1.637333 -0.572111 -0.631738 17 8 0 2.823308 -1.159758 -0.109305 18 1 0 3.495369 -0.785652 -0.686393 19 8 0 -2.477291 -0.014753 -0.743567 20 8 0 -3.069240 0.762267 0.112418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089715 0.000000 3 H 1.768945 1.090582 0.000000 4 H 1.761124 1.088433 1.774881 0.000000 5 C 2.151417 1.517281 2.156434 2.157209 0.000000 6 H 2.484464 2.147355 3.056684 2.481933 1.093182 7 C 2.786150 2.520719 2.757182 3.466098 1.520661 8 H 3.086574 2.722947 2.506331 3.721415 2.144717 9 H 2.565287 2.747157 3.091313 3.743411 2.128166 10 C 4.215742 3.897031 4.176695 4.704330 2.556056 11 H 4.794149 4.248266 4.392577 4.950935 2.881056 12 C 4.706389 4.512829 5.088686 5.141391 3.091308 13 H 4.504183 4.565860 5.235792 5.227319 3.343873 14 H 4.616900 4.293004 4.983542 4.710844 2.842449 15 H 5.785579 5.567171 6.087007 6.187049 4.115446 16 O 3.375561 2.441557 2.716326 2.721405 1.426279 17 O 3.867121 2.919432 3.381828 2.633851 2.308421 18 H 4.030394 2.995769 3.215885 2.566554 2.796285 19 O 5.097207 4.939079 5.038493 5.874838 3.808860 20 O 5.076068 5.195467 5.378829 6.181159 4.251179 6 7 8 9 10 6 H 0.000000 7 C 2.155360 0.000000 8 H 3.052613 1.091855 0.000000 9 H 2.467726 1.090553 1.759435 0.000000 10 C 2.811206 1.521708 2.141623 2.136401 0.000000 11 H 3.270430 2.156943 2.441286 3.040849 1.088011 12 C 2.766507 2.562443 3.481491 2.826013 1.512803 13 H 2.868056 2.778614 3.776875 2.608511 2.156393 14 H 2.297957 2.878499 3.837854 3.296946 2.140507 15 H 3.813140 3.488633 4.277943 3.767729 2.147942 16 O 2.044025 2.340696 2.626838 3.286079 2.833004 17 O 2.438668 3.604527 3.989750 4.403833 4.055186 18 H 3.157346 4.074587 4.239247 4.889016 4.694908 19 O 4.144424 2.420957 2.619908 2.648470 1.464407 20 O 4.447900 2.830299 3.147593 2.517539 2.302060 11 12 13 14 15 11 H 0.000000 12 C 2.149411 0.000000 13 H 3.057747 1.088910 0.000000 14 H 2.464292 1.088673 1.773772 0.000000 15 H 2.495180 1.088532 1.771017 1.761681 0.000000 16 O 2.592258 3.465342 4.086578 3.020116 4.287642 17 O 3.808751 4.306099 4.876213 3.549179 5.097860 18 H 4.381275 5.141325 5.705597 4.458438 5.941913 19 O 1.992838 2.438824 2.785646 3.373145 2.617645 20 O 3.146399 2.833602 2.661454 3.866019 3.076232 16 17 18 19 20 16 O 0.000000 17 O 1.422955 0.000000 18 H 1.871065 0.961588 0.000000 19 O 4.153707 5.459824 6.022476 0.000000 20 O 4.948350 6.202053 6.791777 1.298798 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.647711 2.329098 1.118002 2 6 0 2.044541 1.628476 0.383745 3 1 0 2.084548 2.128891 -0.584425 4 1 0 3.054766 1.361125 0.688137 5 6 0 1.163473 0.395515 0.308455 6 1 0 1.136452 -0.096500 1.284282 7 6 0 -0.249084 0.727299 -0.146530 8 1 0 -0.205427 1.252085 -1.103003 9 1 0 -0.686806 1.410808 0.581839 10 6 0 -1.162087 -0.481873 -0.287687 11 1 0 -0.839196 -1.105449 -1.118748 12 6 0 -1.326454 -1.315182 0.964173 13 1 0 -1.619223 -0.693699 1.809022 14 1 0 -0.387530 -1.814233 1.197792 15 1 0 -2.085442 -2.080214 0.810664 16 8 0 1.647846 -0.551489 -0.641724 17 8 0 2.836613 -1.135621 -0.121700 18 1 0 3.507263 -0.753052 -0.694866 19 8 0 -2.469986 -0.018924 -0.756267 20 8 0 -3.068154 0.748000 0.104487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0310926 0.8319464 0.7359821 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 494.7713521261 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 = 494.7591721799 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001770 -0.000421 0.000331 Ang= -0.21 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866230744 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002814 0.000055069 0.000106299 2 6 -0.000221057 -0.000094555 -0.000239909 3 1 0.000027774 0.000066604 -0.000126864 4 1 0.000199941 0.000047619 0.000203902 5 6 -0.000517763 -0.000019069 0.000204952 6 1 0.000022824 -0.000043570 0.000088296 7 6 0.000203011 0.000242658 -0.000035970 8 1 -0.000050167 0.000017134 -0.000108438 9 1 -0.000120237 0.000027637 0.000090431 10 6 0.000034089 -0.000016696 0.000075829 11 1 -0.000019773 -0.000027455 -0.000019253 12 6 0.000091575 0.000114395 0.000063929 13 1 -0.000057938 0.000070487 0.000092313 14 1 0.000194169 -0.000026374 -0.000033393 15 1 -0.000170968 -0.000039339 -0.000052991 16 8 0.000093037 -0.000104010 0.000137296 17 8 -0.000343525 -0.000215236 0.000038447 18 1 0.000640665 0.000043682 -0.000346103 19 8 0.000385821 -0.000715036 -0.001015565 20 8 -0.000394290 0.000616053 0.000876790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015565 RMS 0.000275397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125653 RMS 0.000198123 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.24D-05 DEPred=-4.86D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 9.66D-02 DXNew= 8.4026D-01 2.8985D-01 Trust test= 8.72D-01 RLast= 9.66D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00320 0.00339 0.00406 0.00469 0.00576 Eigenvalues --- 0.00683 0.01150 0.03381 0.03780 0.04267 Eigenvalues --- 0.04631 0.04834 0.04920 0.05613 0.05650 Eigenvalues --- 0.05704 0.05812 0.07460 0.07999 0.08574 Eigenvalues --- 0.12371 0.15147 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16095 0.16213 0.16623 0.17602 Eigenvalues --- 0.19633 0.19811 0.22166 0.23528 0.26538 Eigenvalues --- 0.29250 0.29710 0.29984 0.31620 0.33959 Eigenvalues --- 0.34011 0.34068 0.34098 0.34172 0.34245 Eigenvalues --- 0.34252 0.34299 0.34335 0.34605 0.35197 Eigenvalues --- 0.37857 0.42400 0.52273 0.60033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.49423272D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87929 0.12071 Iteration 1 RMS(Cart)= 0.00567646 RMS(Int)= 0.00003565 Iteration 2 RMS(Cart)= 0.00003495 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00011 -0.00017 0.00059 0.00043 2.05969 R2 2.06090 0.00014 -0.00019 0.00072 0.00053 2.06143 R3 2.05684 0.00023 -0.00019 0.00094 0.00075 2.05759 R4 2.86725 0.00006 -0.00044 0.00098 0.00054 2.86778 R5 2.06582 0.00010 -0.00025 0.00076 0.00051 2.06632 R6 2.87363 -0.00001 -0.00016 0.00017 0.00001 2.87364 R7 2.69528 0.00043 0.00007 0.00067 0.00074 2.69602 R8 2.06331 0.00010 -0.00019 0.00063 0.00044 2.06374 R9 2.06085 0.00013 -0.00017 0.00066 0.00049 2.06133 R10 2.87561 -0.00002 -0.00034 0.00050 0.00016 2.87577 R11 2.05604 0.00003 -0.00016 0.00037 0.00021 2.05625 R12 2.85878 -0.00002 -0.00042 0.00071 0.00028 2.85907 R13 2.76733 0.00002 0.00023 -0.00052 -0.00029 2.76704 R14 2.05774 0.00013 -0.00019 0.00069 0.00050 2.05824 R15 2.05729 0.00017 -0.00015 0.00072 0.00057 2.05787 R16 2.05703 0.00016 -0.00017 0.00071 0.00054 2.05757 R17 2.68900 0.00021 0.00073 -0.00111 -0.00038 2.68862 R18 1.81714 0.00067 -0.00032 0.00171 0.00139 1.81853 R19 2.45437 0.00113 0.00001 0.00154 0.00155 2.45592 A1 1.89285 0.00001 0.00006 -0.00002 0.00004 1.89290 A2 1.88334 -0.00011 0.00018 -0.00137 -0.00119 1.88215 A3 1.92243 -0.00002 -0.00010 -0.00017 -0.00027 1.92216 A4 1.90385 -0.00002 0.00008 0.00016 0.00024 1.90409 A5 1.92849 0.00003 -0.00012 0.00065 0.00053 1.92902 A6 1.93183 0.00012 -0.00009 0.00069 0.00060 1.93243 A7 1.91325 0.00002 0.00004 0.00012 0.00016 1.91341 A8 1.95730 -0.00013 -0.00004 -0.00070 -0.00074 1.95656 A9 1.95563 0.00005 -0.00006 0.00016 0.00010 1.95572 A10 1.92018 0.00006 -0.00002 0.00043 0.00041 1.92059 A11 1.87993 0.00000 -0.00019 0.00092 0.00073 1.88066 A12 1.83486 0.00001 0.00027 -0.00089 -0.00062 1.83424 A13 1.90692 0.00015 -0.00020 0.00154 0.00134 1.90826 A14 1.88573 0.00012 0.00025 -0.00023 0.00001 1.88575 A15 1.99513 -0.00031 -0.00007 -0.00137 -0.00144 1.99369 A16 1.87537 -0.00003 0.00005 0.00040 0.00045 1.87581 A17 1.90144 0.00006 -0.00002 0.00026 0.00024 1.90168 A18 1.89564 0.00003 -0.00001 -0.00051 -0.00052 1.89512 A19 1.92646 0.00006 -0.00015 0.00081 0.00066 1.92712 A20 2.01101 -0.00019 0.00016 -0.00136 -0.00120 2.00980 A21 1.89056 0.00010 0.00025 -0.00028 -0.00003 1.89052 A22 1.92690 0.00006 -0.00012 0.00059 0.00047 1.92737 A23 1.77402 -0.00004 -0.00010 0.00031 0.00022 1.77424 A24 1.91972 0.00004 -0.00006 0.00012 0.00006 1.91978 A25 1.93571 0.00003 -0.00027 0.00067 0.00040 1.93610 A26 1.91386 -0.00012 0.00005 -0.00073 -0.00068 1.91319 A27 1.92431 -0.00007 0.00003 -0.00051 -0.00048 1.92382 A28 1.90394 0.00006 0.00004 0.00028 0.00032 1.90426 A29 1.89977 0.00000 0.00014 -0.00038 -0.00024 1.89952 A30 1.88540 0.00011 0.00002 0.00069 0.00071 1.88611 A31 1.88895 0.00088 0.00009 0.00231 0.00240 1.89135 A32 1.77369 0.00047 -0.00002 0.00202 0.00200 1.77569 A33 1.96703 -0.00044 0.00008 -0.00205 -0.00197 1.96506 D1 -1.05422 0.00002 0.00027 -0.00470 -0.00442 -1.05864 D2 1.08399 0.00002 0.00025 -0.00455 -0.00429 1.07970 D3 -3.14040 -0.00002 0.00053 -0.00604 -0.00551 3.13728 D4 3.13796 0.00001 0.00034 -0.00498 -0.00464 3.13332 D5 -1.00702 0.00001 0.00032 -0.00482 -0.00451 -1.01152 D6 1.05178 -0.00003 0.00059 -0.00632 -0.00573 1.04606 D7 1.02708 -0.00006 0.00037 -0.00607 -0.00570 1.02139 D8 -3.11789 -0.00006 0.00035 -0.00592 -0.00556 -3.12346 D9 -1.05909 -0.00010 0.00063 -0.00741 -0.00678 -1.06588 D10 0.96951 0.00005 0.00086 -0.00072 0.00014 0.96965 D11 -1.06572 -0.00005 0.00077 -0.00189 -0.00112 -1.06684 D12 3.10506 0.00003 0.00064 -0.00017 0.00047 3.10552 D13 3.10378 0.00003 0.00087 -0.00074 0.00013 3.10391 D14 1.06856 -0.00008 0.00078 -0.00191 -0.00113 1.06742 D15 -1.04386 0.00000 0.00065 -0.00019 0.00046 -1.04340 D16 -1.15976 0.00006 0.00078 0.00006 0.00085 -1.15891 D17 3.08820 -0.00005 0.00069 -0.00111 -0.00042 3.08779 D18 0.97579 0.00003 0.00056 0.00061 0.00117 0.97696 D19 1.23860 0.00003 0.00027 -0.00205 -0.00178 1.23682 D20 -0.86701 -0.00002 0.00038 -0.00291 -0.00252 -0.86953 D21 -2.91423 -0.00009 0.00036 -0.00339 -0.00303 -2.91726 D22 -1.19246 -0.00001 0.00133 -0.00646 -0.00513 -1.19759 D23 1.00453 -0.00003 0.00116 -0.00605 -0.00489 0.99964 D24 -3.12062 -0.00004 0.00139 -0.00708 -0.00569 -3.12631 D25 0.94607 0.00001 0.00101 -0.00522 -0.00420 0.94187 D26 -3.14012 -0.00001 0.00084 -0.00481 -0.00397 3.13910 D27 -0.98208 -0.00002 0.00107 -0.00584 -0.00476 -0.98685 D28 2.98380 0.00002 0.00106 -0.00488 -0.00382 2.97998 D29 -1.10239 0.00000 0.00088 -0.00447 -0.00359 -1.10598 D30 1.05565 -0.00001 0.00112 -0.00550 -0.00438 1.05126 D31 0.91363 0.00002 0.00094 -0.00319 -0.00224 0.91139 D32 -1.19023 0.00001 0.00103 -0.00348 -0.00245 -1.19269 D33 3.01916 -0.00001 0.00096 -0.00357 -0.00261 3.01655 D34 3.11040 0.00000 0.00076 -0.00267 -0.00191 3.10849 D35 1.00653 -0.00001 0.00084 -0.00296 -0.00212 1.00442 D36 -1.06726 -0.00003 0.00077 -0.00305 -0.00228 -1.06954 D37 -1.22892 0.00000 0.00054 -0.00191 -0.00136 -1.23029 D38 2.95039 -0.00001 0.00063 -0.00220 -0.00157 2.94882 D39 0.87660 -0.00003 0.00056 -0.00229 -0.00173 0.87487 D40 -1.12744 0.00004 -0.00104 -0.00240 -0.00344 -1.13088 D41 3.12628 -0.00005 -0.00092 -0.00335 -0.00427 3.12202 D42 1.08453 -0.00011 -0.00070 -0.00424 -0.00494 1.07959 D43 -1.90681 -0.00020 -0.01038 -0.00808 -0.01846 -1.92527 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.027560 0.001800 NO RMS Displacement 0.005682 0.001200 NO Predicted change in Energy=-8.007549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.651822 2.325682 1.103679 2 6 0 2.047556 1.614048 0.379148 3 1 0 2.095731 2.103362 -0.594626 4 1 0 3.054831 1.344290 0.692485 5 6 0 1.158494 0.385902 0.314092 6 1 0 1.127353 -0.097394 1.294444 7 6 0 -0.251173 0.723695 -0.145426 8 1 0 -0.204201 1.239755 -1.106742 9 1 0 -0.685328 1.415990 0.577144 10 6 0 -1.171226 -0.481455 -0.275678 11 1 0 -0.854919 -1.112758 -1.103576 12 6 0 -1.335210 -1.304361 0.983276 13 1 0 -1.619521 -0.674783 1.825356 14 1 0 -0.398132 -1.808244 1.215352 15 1 0 -2.100807 -2.064962 0.838790 16 8 0 1.636846 -0.572403 -0.628364 17 8 0 2.823271 -1.159946 -0.107384 18 1 0 3.494532 -0.800236 -0.695675 19 8 0 -2.478179 -0.014395 -0.742337 20 8 0 -3.069201 0.758075 0.119632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089942 0.000000 3 H 1.769384 1.090864 0.000000 4 H 1.760865 1.088831 1.775589 0.000000 5 C 2.151643 1.517566 2.157278 2.158190 0.000000 6 H 2.486515 2.147924 3.057723 2.481125 1.093451 7 C 2.783525 2.520330 2.759207 3.466539 1.520665 8 H 3.083832 2.723670 2.509536 3.724169 2.145873 9 H 2.562625 2.747196 3.095127 3.742624 2.128369 10 C 4.213342 3.896215 4.178041 4.704280 2.554943 11 H 4.793600 4.249507 4.394178 4.954702 2.882638 12 C 4.702560 4.508347 5.086621 5.135404 3.085994 13 H 4.497254 4.558258 5.232351 5.216284 3.335617 14 H 4.615639 4.288672 4.979562 4.704765 2.837187 15 H 5.781880 5.563749 6.086093 6.182637 4.111579 16 O 3.376255 2.442199 2.715039 2.725626 1.426672 17 O 3.871508 2.921214 3.378742 2.639055 2.310578 18 H 4.050261 3.012930 3.224552 2.592164 2.807779 19 O 5.093195 4.938808 5.042555 5.875282 3.808106 20 O 5.070878 5.194347 5.384839 6.178639 4.248498 6 7 8 9 10 6 H 0.000000 7 C 2.155863 0.000000 8 H 3.053964 1.092086 0.000000 9 H 2.467927 1.090811 1.760117 0.000000 10 C 2.810027 1.521793 2.142048 2.136282 0.000000 11 H 3.272746 2.157573 2.440852 3.041077 1.088122 12 C 2.760038 2.561663 3.481362 2.826235 1.512954 13 H 2.856669 2.777067 3.777007 2.608080 2.157009 14 H 2.293549 2.878199 3.836668 3.299314 2.140376 15 H 3.807881 3.488041 4.278242 3.766837 2.147941 16 O 2.045094 2.340452 2.627207 3.286251 2.831595 17 O 2.443415 3.605795 3.990347 4.406165 4.055204 18 H 3.171450 4.081108 4.243956 4.899280 4.695457 19 O 4.141886 2.420875 2.622338 2.646005 1.464254 20 O 4.441067 2.830675 3.153448 2.514960 2.301090 11 12 13 14 15 11 H 0.000000 12 C 2.149964 0.000000 13 H 3.058608 1.089175 0.000000 14 H 2.463693 1.088977 1.774438 0.000000 15 H 2.496340 1.088819 1.771312 1.762612 0.000000 16 O 2.593589 3.459229 4.078622 3.011267 4.283727 17 O 3.810998 4.301553 4.869216 3.542225 5.095178 18 H 4.379700 5.138037 5.703058 4.452071 5.938175 19 O 1.992954 2.438879 2.786836 3.372985 2.616714 20 O 3.146315 2.829532 2.657847 3.862797 3.069937 16 17 18 19 20 16 O 0.000000 17 O 1.422754 0.000000 18 H 1.872814 0.962324 0.000000 19 O 4.154250 5.460844 6.024366 0.000000 20 O 4.947378 6.200933 6.795266 1.299618 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.641213 2.335726 1.109637 2 6 0 2.042684 1.630651 0.381858 3 1 0 2.089367 2.125650 -0.589111 4 1 0 3.051133 1.365575 0.695416 5 6 0 1.161576 0.397252 0.308493 6 1 0 1.131877 -0.091658 1.286103 7 6 0 -0.249445 0.728609 -0.151554 8 1 0 -0.204157 1.250277 -1.109919 9 1 0 -0.689210 1.414113 0.574092 10 6 0 -1.161581 -0.481631 -0.290039 11 1 0 -0.839874 -1.106311 -1.120875 12 6 0 -1.322421 -1.312528 0.964063 13 1 0 -1.612145 -0.689447 1.809126 14 1 0 -0.382540 -1.811715 1.194946 15 1 0 -2.082913 -2.077172 0.814066 16 8 0 1.647599 -0.552753 -0.638431 17 8 0 2.836872 -1.135613 -0.118685 18 1 0 3.506809 -0.768384 -0.703831 19 8 0 -2.470701 -0.020317 -0.756337 20 8 0 -3.068074 0.743587 0.108881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0316465 0.8323873 0.7363145 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 494.7865091731 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 = 494.7743302038 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.26D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000786 -0.000064 -0.000233 Ang= 0.09 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866237713 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020921 -0.000015933 -0.000012006 2 6 0.000038760 -0.000090758 -0.000017143 3 1 -0.000012689 -0.000059860 0.000041345 4 1 -0.000028156 -0.000002003 -0.000012839 5 6 0.000092900 0.000166037 0.000039992 6 1 0.000025686 0.000033251 -0.000087272 7 6 0.000090257 0.000081836 -0.000044583 8 1 0.000048568 -0.000040221 0.000069168 9 1 -0.000026028 -0.000080934 -0.000025832 10 6 -0.000029277 -0.000025466 0.000118438 11 1 0.000000989 0.000006257 0.000068691 12 6 0.000064108 -0.000080833 0.000048171 13 1 0.000017505 -0.000024288 -0.000077084 14 1 -0.000042221 0.000010185 -0.000043420 15 1 0.000001073 0.000042056 0.000008312 16 8 -0.000158902 0.000033188 -0.000172179 17 8 0.000211645 -0.000025941 0.000116332 18 1 -0.000138768 0.000026065 0.000039707 19 8 0.000147696 -0.000220339 -0.000314421 20 8 -0.000282226 0.000267701 0.000256625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314421 RMS 0.000105401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457213 RMS 0.000075965 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.97D-06 DEPred=-8.01D-06 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.05D-02 DXNew= 8.4026D-01 9.1460D-02 Trust test= 8.70D-01 RLast= 3.05D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00302 0.00343 0.00387 0.00465 0.00577 Eigenvalues --- 0.00691 0.01129 0.03388 0.03831 0.04276 Eigenvalues --- 0.04694 0.04830 0.05027 0.05603 0.05646 Eigenvalues --- 0.05717 0.05816 0.07453 0.07992 0.08538 Eigenvalues --- 0.12474 0.15720 0.15997 0.16000 0.16000 Eigenvalues --- 0.16027 0.16108 0.16527 0.16664 0.17610 Eigenvalues --- 0.19692 0.19884 0.22366 0.25799 0.27700 Eigenvalues --- 0.29415 0.29971 0.30264 0.32162 0.33958 Eigenvalues --- 0.33971 0.34069 0.34099 0.34171 0.34221 Eigenvalues --- 0.34263 0.34281 0.34418 0.35352 0.36199 Eigenvalues --- 0.38064 0.42965 0.51469 0.57426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.62698332D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87265 0.12845 -0.00109 Iteration 1 RMS(Cart)= 0.00179860 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05969 -0.00001 -0.00005 0.00010 0.00004 2.05973 R2 2.06143 -0.00007 -0.00007 -0.00002 -0.00009 2.06135 R3 2.05759 -0.00003 -0.00009 0.00014 0.00004 2.05763 R4 2.86778 -0.00015 -0.00006 -0.00029 -0.00036 2.86742 R5 2.06632 -0.00009 -0.00006 -0.00010 -0.00017 2.06616 R6 2.87364 -0.00002 0.00000 -0.00004 -0.00004 2.87360 R7 2.69602 -0.00004 -0.00010 0.00016 0.00006 2.69608 R8 2.06374 -0.00008 -0.00005 -0.00008 -0.00013 2.06361 R9 2.06133 -0.00006 -0.00006 -0.00001 -0.00007 2.06126 R10 2.87577 0.00009 -0.00002 0.00031 0.00029 2.87606 R11 2.05625 -0.00006 -0.00003 -0.00008 -0.00011 2.05615 R12 2.85907 -0.00003 -0.00003 -0.00003 -0.00006 2.85901 R13 2.76704 0.00015 0.00003 0.00036 0.00040 2.76744 R14 2.05824 -0.00008 -0.00006 -0.00006 -0.00012 2.05812 R15 2.05787 -0.00005 -0.00007 0.00003 -0.00004 2.05783 R16 2.05757 -0.00003 -0.00007 0.00008 0.00001 2.05758 R17 2.68862 0.00012 0.00004 0.00030 0.00034 2.68896 R18 1.81853 -0.00011 -0.00017 0.00021 0.00003 1.81856 R19 2.45592 0.00046 -0.00020 0.00112 0.00092 2.45684 A1 1.89290 0.00003 -0.00001 0.00014 0.00014 1.89303 A2 1.88215 0.00002 0.00015 -0.00014 0.00001 1.88215 A3 1.92216 -0.00002 0.00004 -0.00019 -0.00016 1.92200 A4 1.90409 0.00002 -0.00003 0.00013 0.00010 1.90419 A5 1.92902 -0.00004 -0.00007 -0.00011 -0.00018 1.92885 A6 1.93243 0.00000 -0.00008 0.00018 0.00010 1.93253 A7 1.91341 -0.00002 -0.00002 -0.00008 -0.00010 1.91330 A8 1.95656 0.00007 0.00009 0.00021 0.00030 1.95686 A9 1.95572 -0.00005 -0.00001 -0.00024 -0.00025 1.95547 A10 1.92059 -0.00001 -0.00005 0.00023 0.00018 1.92077 A11 1.88066 0.00001 -0.00009 -0.00002 -0.00011 1.88055 A12 1.83424 0.00000 0.00008 -0.00010 -0.00002 1.83422 A13 1.90826 -0.00007 -0.00017 -0.00011 -0.00028 1.90798 A14 1.88575 0.00002 0.00000 0.00030 0.00030 1.88605 A15 1.99369 0.00008 0.00018 -0.00010 0.00008 1.99378 A16 1.87581 0.00003 -0.00006 0.00033 0.00027 1.87608 A17 1.90168 0.00001 -0.00003 0.00017 0.00013 1.90182 A18 1.89512 -0.00007 0.00007 -0.00056 -0.00049 1.89463 A19 1.92712 -0.00002 -0.00008 -0.00021 -0.00029 1.92683 A20 2.00980 0.00005 0.00015 0.00011 0.00027 2.01007 A21 1.89052 0.00000 0.00000 0.00042 0.00042 1.89095 A22 1.92737 -0.00005 -0.00006 -0.00053 -0.00059 1.92677 A23 1.77424 -0.00001 -0.00003 -0.00030 -0.00033 1.77391 A24 1.91978 0.00002 -0.00001 0.00049 0.00048 1.92026 A25 1.93610 -0.00003 -0.00005 -0.00009 -0.00013 1.93597 A26 1.91319 -0.00002 0.00009 -0.00025 -0.00016 1.91302 A27 1.92382 0.00000 0.00006 -0.00019 -0.00013 1.92369 A28 1.90426 0.00003 -0.00004 0.00034 0.00030 1.90456 A29 1.89952 0.00001 0.00003 -0.00009 -0.00006 1.89947 A30 1.88611 0.00001 -0.00009 0.00029 0.00020 1.88631 A31 1.89135 -0.00028 -0.00031 -0.00028 -0.00058 1.89077 A32 1.77569 -0.00017 -0.00025 -0.00032 -0.00058 1.77511 A33 1.96506 0.00021 0.00025 0.00020 0.00045 1.96551 D1 -1.05864 -0.00003 0.00056 -0.00249 -0.00193 -1.06057 D2 1.07970 -0.00001 0.00054 -0.00212 -0.00157 1.07813 D3 3.13728 0.00001 0.00070 -0.00226 -0.00156 3.13572 D4 3.13332 -0.00002 0.00059 -0.00247 -0.00189 3.13143 D5 -1.01152 0.00000 0.00057 -0.00210 -0.00153 -1.01305 D6 1.04606 0.00001 0.00072 -0.00225 -0.00152 1.04453 D7 1.02139 -0.00002 0.00072 -0.00268 -0.00196 1.01943 D8 -3.12346 0.00000 0.00071 -0.00231 -0.00160 -3.12506 D9 -1.06588 0.00002 0.00086 -0.00245 -0.00159 -1.06747 D10 0.96965 -0.00002 -0.00003 -0.00124 -0.00127 0.96838 D11 -1.06684 -0.00003 0.00014 -0.00174 -0.00160 -1.06844 D12 3.10552 0.00000 -0.00007 -0.00118 -0.00125 3.10428 D13 3.10391 0.00000 -0.00002 -0.00104 -0.00107 3.10284 D14 1.06742 -0.00001 0.00014 -0.00154 -0.00140 1.06602 D15 -1.04340 0.00001 -0.00006 -0.00098 -0.00105 -1.04445 D16 -1.15891 0.00000 -0.00011 -0.00100 -0.00112 -1.16003 D17 3.08779 -0.00001 0.00005 -0.00150 -0.00146 3.08633 D18 0.97696 0.00002 -0.00015 -0.00094 -0.00110 0.97586 D19 1.23682 -0.00006 0.00022 -0.00225 -0.00203 1.23479 D20 -0.86953 -0.00001 0.00032 -0.00199 -0.00167 -0.87120 D21 -2.91726 0.00000 0.00038 -0.00220 -0.00181 -2.91908 D22 -1.19759 0.00003 0.00064 -0.00009 0.00055 -1.19704 D23 0.99964 -0.00001 0.00061 -0.00090 -0.00029 0.99935 D24 -3.12631 0.00005 0.00071 0.00015 0.00086 -3.12545 D25 0.94187 0.00000 0.00053 -0.00018 0.00034 0.94221 D26 3.13910 -0.00004 0.00050 -0.00099 -0.00050 3.13860 D27 -0.98685 0.00002 0.00060 0.00006 0.00065 -0.98619 D28 2.97998 0.00000 0.00048 -0.00001 0.00047 2.98044 D29 -1.10598 -0.00004 0.00045 -0.00082 -0.00037 -1.10635 D30 1.05126 0.00002 0.00055 0.00023 0.00078 1.05204 D31 0.91139 0.00002 0.00028 -0.00181 -0.00153 0.90986 D32 -1.19269 0.00001 0.00030 -0.00201 -0.00171 -1.19439 D33 3.01655 0.00001 0.00032 -0.00210 -0.00177 3.01477 D34 3.10849 0.00000 0.00024 -0.00245 -0.00221 3.10628 D35 1.00442 -0.00001 0.00026 -0.00265 -0.00239 1.00203 D36 -1.06954 -0.00001 0.00028 -0.00274 -0.00246 -1.07199 D37 -1.23029 -0.00003 0.00017 -0.00283 -0.00267 -1.23295 D38 2.94882 -0.00004 0.00019 -0.00304 -0.00284 2.94598 D39 0.87487 -0.00004 0.00022 -0.00313 -0.00291 0.87196 D40 -1.13088 -0.00004 0.00045 -0.00329 -0.00285 -1.13372 D41 3.12202 -0.00002 0.00055 -0.00308 -0.00253 3.11948 D42 1.07959 0.00003 0.00064 -0.00252 -0.00189 1.07770 D43 -1.92527 0.00005 0.00245 0.00235 0.00480 -1.92048 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008486 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-1.160721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.652647 2.326321 1.101271 2 6 0 2.048553 1.613214 0.378250 3 1 0 2.097903 2.100719 -0.596321 4 1 0 3.055343 1.343194 0.692994 5 6 0 1.158573 0.385903 0.314442 6 1 0 1.127741 -0.096714 1.295041 7 6 0 -0.251074 0.724058 -0.144794 8 1 0 -0.203831 1.240378 -1.105877 9 1 0 -0.685428 1.415890 0.578042 10 6 0 -1.171519 -0.480952 -0.275367 11 1 0 -0.854902 -1.112107 -1.103186 12 6 0 -1.335494 -1.304704 0.982996 13 1 0 -1.617946 -0.675354 1.825787 14 1 0 -0.398960 -1.810309 1.213418 15 1 0 -2.102617 -2.063782 0.838569 16 8 0 1.636099 -0.573318 -0.627550 17 8 0 2.823850 -1.158957 -0.106960 18 1 0 3.494218 -0.795745 -0.694146 19 8 0 -2.478459 -0.014085 -0.742912 20 8 0 -3.072157 0.756212 0.119897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089964 0.000000 3 H 1.769454 1.090819 0.000000 4 H 1.760905 1.088853 1.775632 0.000000 5 C 2.151379 1.517376 2.156948 2.158112 0.000000 6 H 2.486800 2.147616 3.057315 2.480211 1.093364 7 C 2.782819 2.520409 2.759850 3.466643 1.520642 8 H 3.081767 2.723027 2.509545 3.724074 2.145595 9 H 2.563054 2.748364 3.097588 3.743243 2.128543 10 C 4.213292 3.896359 4.178176 4.704423 2.555120 11 H 4.792726 4.248774 4.392974 4.954269 2.882322 12 C 4.703969 4.509073 5.087177 5.135652 3.086339 13 H 4.497974 4.558084 5.232660 5.215112 3.334590 14 H 4.618808 4.290494 4.980525 4.706128 2.838559 15 H 5.783082 5.564568 6.086572 6.183303 4.112302 16 O 3.375945 2.441859 2.713801 2.726007 1.426705 17 O 3.870233 2.919152 3.375198 2.637096 2.310264 18 H 4.045022 3.007169 3.216950 2.586857 2.805134 19 O 5.093580 4.939529 5.043509 5.875968 3.808673 20 O 5.074654 5.198353 5.389823 6.182172 4.251358 6 7 8 9 10 6 H 0.000000 7 C 2.155904 0.000000 8 H 3.053737 1.092017 0.000000 9 H 2.467719 1.090773 1.760205 0.000000 10 C 2.810768 1.521945 2.142229 2.136025 0.000000 11 H 3.273131 2.157458 2.440920 3.040727 1.088066 12 C 2.761184 2.561982 3.481594 2.826341 1.512922 13 H 2.855751 2.776668 3.776826 2.607636 2.156836 14 H 2.296495 2.879172 3.837174 3.300626 2.140216 15 H 3.809585 3.488161 4.278287 3.766221 2.147825 16 O 2.044978 2.340440 2.627477 3.286318 2.831127 17 O 2.443512 3.605875 3.990175 4.406143 4.055986 18 H 3.169498 4.079069 4.241567 4.896859 4.695058 19 O 4.143038 2.421538 2.622852 2.646641 1.464464 20 O 4.443826 2.833655 3.156617 2.518243 2.302006 11 12 13 14 15 11 H 0.000000 12 C 2.149469 0.000000 13 H 3.058084 1.089109 0.000000 14 H 2.462118 1.088957 1.774555 0.000000 15 H 2.496576 1.088824 1.771225 1.762727 0.000000 16 O 2.592606 3.458200 4.076529 3.010112 4.283571 17 O 3.811545 4.302254 4.868156 3.543186 5.097334 18 H 4.379753 5.137894 5.700770 4.452525 5.939839 19 O 1.992835 2.439431 2.788544 3.373125 2.616028 20 O 3.146867 2.829896 2.659731 3.863781 3.067387 16 17 18 19 20 16 O 0.000000 17 O 1.422934 0.000000 18 H 1.872569 0.962343 0.000000 19 O 4.153990 5.461653 6.023806 0.000000 20 O 4.949141 6.203405 6.796213 1.300105 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.642945 2.335603 1.108211 2 6 0 2.044378 1.629325 0.381544 3 1 0 2.092292 2.123012 -0.589982 4 1 0 3.052302 1.363582 0.696297 5 6 0 1.162053 0.396989 0.308866 6 1 0 1.132618 -0.091733 1.286479 7 6 0 -0.248907 0.729269 -0.150624 8 1 0 -0.203299 1.251676 -1.108492 9 1 0 -0.688656 1.414038 0.575666 10 6 0 -1.161725 -0.480548 -0.289982 11 1 0 -0.839915 -1.104730 -1.121080 12 6 0 -1.322651 -1.312891 0.963111 13 1 0 -1.610310 -0.690397 1.809227 14 1 0 -0.383400 -1.814131 1.192007 15 1 0 -2.084867 -2.075770 0.812845 16 8 0 1.646966 -0.553568 -0.638122 17 8 0 2.837457 -1.135054 -0.119137 18 1 0 3.506520 -0.764192 -0.703021 19 8 0 -2.470758 -0.018881 -0.756836 20 8 0 -3.070554 0.742525 0.109640 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0338795 0.8318767 0.7359898 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 494.7452930285 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 = 494.7331108427 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000019 0.000062 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866238830 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000156 -0.000009325 -0.000029217 2 6 0.000030640 -0.000004974 0.000025284 3 1 -0.000007457 -0.000021187 0.000021812 4 1 -0.000049535 0.000011455 -0.000017004 5 6 0.000029328 0.000060659 0.000012526 6 1 -0.000004824 -0.000000370 -0.000030873 7 6 -0.000049099 0.000033572 -0.000016435 8 1 0.000008619 -0.000019709 0.000034434 9 1 -0.000006369 -0.000017712 -0.000007719 10 6 -0.000046572 -0.000035091 0.000016497 11 1 -0.000003066 0.000002141 0.000005957 12 6 0.000010840 0.000003689 0.000030221 13 1 0.000010484 -0.000028478 -0.000015539 14 1 -0.000031909 0.000016755 -0.000023722 15 1 0.000018993 0.000033252 0.000009978 16 8 -0.000048430 0.000000703 -0.000037221 17 8 0.000129244 0.000016902 -0.000041349 18 1 -0.000088027 -0.000043504 0.000066204 19 8 0.000058833 0.000009326 -0.000001356 20 8 0.000038465 -0.000008104 -0.000002478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129244 RMS 0.000033876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118022 RMS 0.000024753 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.12D-06 DEPred=-1.16D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4026D-01 3.6425D-02 Trust test= 9.62D-01 RLast= 1.21D-02 DXMaxT set to 5.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00342 0.00362 0.00454 0.00623 Eigenvalues --- 0.00691 0.01140 0.03391 0.03945 0.04283 Eigenvalues --- 0.04752 0.04818 0.05014 0.05603 0.05647 Eigenvalues --- 0.05722 0.05825 0.07517 0.08017 0.08527 Eigenvalues --- 0.12269 0.15629 0.15992 0.16000 0.16001 Eigenvalues --- 0.16028 0.16102 0.16541 0.16678 0.17600 Eigenvalues --- 0.19777 0.19856 0.22383 0.25326 0.27807 Eigenvalues --- 0.29435 0.29937 0.30296 0.31978 0.33944 Eigenvalues --- 0.33976 0.34061 0.34103 0.34185 0.34240 Eigenvalues --- 0.34278 0.34319 0.34537 0.35388 0.37140 Eigenvalues --- 0.38524 0.42763 0.53676 0.57987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.09292010D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99135 0.00414 0.00156 0.00295 Iteration 1 RMS(Cart)= 0.00085353 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05973 -0.00002 -0.00001 -0.00004 -0.00005 2.05968 R2 2.06135 -0.00003 -0.00001 -0.00008 -0.00009 2.06126 R3 2.05763 -0.00005 -0.00001 -0.00012 -0.00012 2.05751 R4 2.86742 -0.00004 -0.00001 -0.00013 -0.00014 2.86729 R5 2.06616 -0.00003 -0.00001 -0.00008 -0.00009 2.06607 R6 2.87360 -0.00002 0.00000 -0.00004 -0.00004 2.87355 R7 2.69608 0.00002 0.00000 0.00008 0.00008 2.69616 R8 2.06361 -0.00004 -0.00001 -0.00011 -0.00012 2.06349 R9 2.06126 -0.00001 -0.00001 -0.00003 -0.00004 2.06123 R10 2.87606 -0.00003 -0.00001 -0.00001 -0.00002 2.87604 R11 2.05615 -0.00001 0.00000 -0.00002 -0.00002 2.05612 R12 2.85901 -0.00002 -0.00001 -0.00003 -0.00004 2.85897 R13 2.76744 -0.00008 0.00000 -0.00019 -0.00019 2.76725 R14 2.05812 -0.00003 -0.00001 -0.00009 -0.00010 2.05802 R15 2.05783 -0.00004 -0.00001 -0.00010 -0.00011 2.05772 R16 2.05758 -0.00004 -0.00001 -0.00008 -0.00009 2.05749 R17 2.68896 0.00005 0.00002 0.00015 0.00017 2.68912 R18 1.81856 -0.00012 -0.00001 -0.00017 -0.00018 1.81838 R19 2.45684 -0.00002 -0.00001 0.00014 0.00013 2.45697 A1 1.89303 0.00000 0.00000 -0.00003 -0.00003 1.89301 A2 1.88215 0.00001 0.00001 0.00006 0.00007 1.88222 A3 1.92200 0.00000 0.00000 -0.00001 -0.00001 1.92199 A4 1.90419 0.00001 0.00000 0.00005 0.00005 1.90424 A5 1.92885 -0.00002 0.00000 -0.00014 -0.00014 1.92870 A6 1.93253 0.00000 -0.00001 0.00008 0.00007 1.93260 A7 1.91330 0.00001 0.00000 0.00006 0.00006 1.91336 A8 1.95686 0.00000 0.00000 0.00004 0.00004 1.95690 A9 1.95547 0.00002 0.00000 0.00011 0.00011 1.95559 A10 1.92077 0.00000 0.00000 -0.00008 -0.00009 1.92068 A11 1.88055 -0.00001 -0.00001 -0.00010 -0.00011 1.88044 A12 1.83422 -0.00001 0.00001 -0.00004 -0.00003 1.83419 A13 1.90798 -0.00001 -0.00001 -0.00009 -0.00010 1.90788 A14 1.88605 0.00001 0.00000 0.00010 0.00010 1.88615 A15 1.99378 0.00001 0.00000 0.00003 0.00003 1.99381 A16 1.87608 0.00000 0.00000 0.00010 0.00009 1.87618 A17 1.90182 0.00001 0.00000 0.00008 0.00008 1.90190 A18 1.89463 -0.00001 0.00001 -0.00022 -0.00021 1.89442 A19 1.92683 0.00002 0.00000 0.00016 0.00015 1.92699 A20 2.01007 0.00001 0.00001 0.00001 0.00002 2.01009 A21 1.89095 -0.00006 0.00000 -0.00041 -0.00040 1.89054 A22 1.92677 -0.00001 0.00000 -0.00002 -0.00002 1.92675 A23 1.77391 0.00000 0.00000 -0.00001 -0.00001 1.77389 A24 1.92026 0.00005 -0.00001 0.00026 0.00026 1.92052 A25 1.93597 0.00002 -0.00001 0.00018 0.00017 1.93614 A26 1.91302 -0.00002 0.00001 -0.00019 -0.00018 1.91284 A27 1.92369 0.00000 0.00000 -0.00007 -0.00006 1.92363 A28 1.90456 0.00000 0.00000 0.00010 0.00009 1.90465 A29 1.89947 -0.00001 0.00000 -0.00007 -0.00006 1.89940 A30 1.88631 0.00001 0.00000 0.00004 0.00004 1.88635 A31 1.89077 0.00000 0.00000 -0.00001 -0.00002 1.89075 A32 1.77511 -0.00001 0.00000 -0.00008 -0.00009 1.77502 A33 1.96551 -0.00007 0.00001 -0.00021 -0.00021 1.96530 D1 -1.06057 -0.00001 0.00004 -0.00130 -0.00125 -1.06182 D2 1.07813 -0.00001 0.00004 -0.00133 -0.00129 1.07684 D3 3.13572 -0.00001 0.00005 -0.00128 -0.00123 3.13449 D4 3.13143 0.00000 0.00005 -0.00117 -0.00112 3.13031 D5 -1.01305 0.00000 0.00004 -0.00120 -0.00116 -1.01422 D6 1.04453 0.00000 0.00005 -0.00115 -0.00110 1.04344 D7 1.01943 0.00000 0.00005 -0.00119 -0.00113 1.01829 D8 -3.12506 0.00000 0.00005 -0.00122 -0.00117 -3.12623 D9 -1.06747 0.00000 0.00006 -0.00117 -0.00111 -1.06858 D10 0.96838 0.00000 0.00003 -0.00044 -0.00040 0.96798 D11 -1.06844 0.00000 0.00004 -0.00056 -0.00052 -1.06896 D12 3.10428 0.00001 0.00002 -0.00037 -0.00035 3.10393 D13 3.10284 0.00000 0.00003 -0.00039 -0.00036 3.10248 D14 1.06602 0.00000 0.00004 -0.00051 -0.00048 1.06554 D15 -1.04445 0.00001 0.00002 -0.00033 -0.00031 -1.04475 D16 -1.16003 -0.00001 0.00002 -0.00057 -0.00055 -1.16058 D17 3.08633 -0.00001 0.00003 -0.00069 -0.00066 3.08567 D18 0.97586 -0.00001 0.00002 -0.00051 -0.00049 0.97537 D19 1.23479 0.00001 0.00003 -0.00024 -0.00021 1.23459 D20 -0.87120 -0.00001 0.00004 -0.00031 -0.00028 -0.87148 D21 -2.91908 0.00001 0.00004 -0.00015 -0.00011 -2.91919 D22 -1.19704 0.00000 0.00005 -0.00025 -0.00020 -1.19724 D23 0.99935 0.00000 0.00005 -0.00014 -0.00009 0.99926 D24 -3.12545 0.00001 0.00005 -0.00010 -0.00005 -3.12550 D25 0.94221 -0.00001 0.00004 -0.00029 -0.00025 0.94197 D26 3.13860 -0.00001 0.00004 -0.00017 -0.00013 3.13847 D27 -0.98619 0.00001 0.00004 -0.00014 -0.00010 -0.98629 D28 2.98044 -0.00001 0.00004 -0.00025 -0.00021 2.98024 D29 -1.10635 -0.00001 0.00004 -0.00013 -0.00009 -1.10644 D30 1.05204 0.00001 0.00004 -0.00010 -0.00006 1.05198 D31 0.90986 -0.00003 0.00005 -0.00164 -0.00159 0.90827 D32 -1.19439 -0.00003 0.00005 -0.00175 -0.00170 -1.19610 D33 3.01477 -0.00002 0.00005 -0.00165 -0.00160 3.01317 D34 3.10628 -0.00001 0.00005 -0.00143 -0.00139 3.10489 D35 1.00203 -0.00001 0.00005 -0.00155 -0.00150 1.00053 D36 -1.07199 0.00000 0.00005 -0.00145 -0.00140 -1.07339 D37 -1.23295 0.00002 0.00004 -0.00132 -0.00128 -1.23423 D38 2.94598 0.00001 0.00005 -0.00143 -0.00138 2.94459 D39 0.87196 0.00002 0.00005 -0.00133 -0.00128 0.87067 D40 -1.13372 0.00001 0.00001 0.00106 0.00107 -1.13265 D41 3.11948 0.00001 0.00002 0.00104 0.00106 3.12055 D42 1.07770 0.00001 0.00002 0.00097 0.00099 1.07869 D43 -1.92048 0.00000 -0.00021 -0.00008 -0.00029 -1.92077 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003291 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-1.626733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.651737 2.327159 1.100034 2 6 0 2.048350 1.613383 0.378102 3 1 0 2.098467 2.099902 -0.596871 4 1 0 3.054818 1.343729 0.693959 5 6 0 1.158461 0.386080 0.314591 6 1 0 1.127635 -0.096347 1.295233 7 6 0 -0.251222 0.724018 -0.144619 8 1 0 -0.203954 1.240470 -1.105559 9 1 0 -0.685867 1.415541 0.578309 10 6 0 -1.171471 -0.481110 -0.275356 11 1 0 -0.854992 -1.112105 -1.103334 12 6 0 -1.335263 -1.305117 0.982839 13 1 0 -1.616205 -0.675924 1.826186 14 1 0 -0.399111 -1.811880 1.211996 15 1 0 -2.103386 -2.063186 0.838781 16 8 0 1.635915 -0.573471 -0.627168 17 8 0 2.823894 -1.158827 -0.106535 18 1 0 3.493961 -0.795975 -0.694130 19 8 0 -2.478207 -0.013855 -0.742775 20 8 0 -3.071020 0.757378 0.119908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.769379 1.090773 0.000000 4 H 1.760872 1.088787 1.775569 0.000000 5 C 2.151286 1.517303 2.156747 2.158050 0.000000 6 H 2.487201 2.147561 3.057136 2.479795 1.093318 7 C 2.782171 2.520364 2.760186 3.466576 1.520619 8 H 3.080442 2.722716 2.509686 3.724046 2.145456 9 H 2.562740 2.748666 3.098695 3.743161 2.128587 10 C 4.212906 3.896300 4.178215 4.704373 2.555120 11 H 4.792396 4.248803 4.392768 4.954593 2.882544 12 C 4.704182 4.509122 5.087252 5.135431 3.086319 13 H 4.497249 4.557064 5.232131 5.213386 3.333398 14 H 4.620623 4.291604 4.981157 4.707000 2.839435 15 H 5.783108 5.564737 6.086704 6.183455 4.112582 16 O 3.375965 2.441926 2.713263 2.726595 1.426748 17 O 3.870641 2.919159 3.374313 2.637594 2.310357 18 H 4.045588 3.007404 3.216048 2.588044 2.805233 19 O 5.092419 4.939026 5.043332 5.875508 3.808323 20 O 5.072405 5.196860 5.388853 6.180553 4.250209 6 7 8 9 10 6 H 0.000000 7 C 2.155787 0.000000 8 H 3.053524 1.091953 0.000000 9 H 2.467504 1.090754 1.760199 0.000000 10 C 2.810815 1.521934 2.142233 2.135846 0.000000 11 H 3.273484 2.157550 2.440996 3.040645 1.088054 12 C 2.761265 2.561971 3.481562 2.826188 1.512902 13 H 2.854204 2.776164 3.776525 2.607096 2.156901 14 H 2.298028 2.879766 3.837445 3.301519 2.140025 15 H 3.810027 3.487993 4.278135 3.765468 2.147728 16 O 2.044901 2.340431 2.627614 3.286337 2.830851 17 O 2.443585 3.605953 3.990305 4.406223 4.055952 18 H 3.169628 4.079061 4.241574 4.897026 4.694760 19 O 4.142750 2.421097 2.622436 2.645925 1.464365 20 O 4.442853 2.832375 3.155189 2.516400 2.301819 11 12 13 14 15 11 H 0.000000 12 C 2.149427 0.000000 13 H 3.058069 1.089057 0.000000 14 H 2.461355 1.088900 1.774526 0.000000 15 H 2.496969 1.088777 1.771104 1.762668 0.000000 16 O 2.592581 3.457648 4.075012 3.009570 4.283763 17 O 3.811823 4.301945 4.866527 3.542988 5.097998 18 H 4.379586 5.137398 5.699141 4.452122 5.940197 19 O 1.992733 2.439553 2.789434 3.372931 2.615639 20 O 3.146755 2.830439 2.661245 3.864303 3.067356 16 17 18 19 20 16 O 0.000000 17 O 1.423023 0.000000 18 H 1.872519 0.962247 0.000000 19 O 4.153617 5.461505 6.023360 0.000000 20 O 4.948183 6.202671 6.795185 1.300173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.641742 2.336354 1.107102 2 6 0 2.043922 1.629536 0.381412 3 1 0 2.092515 2.122372 -0.590460 4 1 0 3.051562 1.364212 0.697200 5 6 0 1.161809 0.397129 0.308917 6 1 0 1.132472 -0.091531 1.286514 7 6 0 -0.249241 0.729108 -0.150440 8 1 0 -0.203706 1.251771 -1.108100 9 1 0 -0.689314 1.413429 0.576047 10 6 0 -1.161748 -0.480899 -0.290073 11 1 0 -0.840053 -1.104783 -1.121423 12 6 0 -1.322348 -1.313669 0.962754 13 1 0 -1.608518 -0.691461 1.809518 14 1 0 -0.383408 -1.815995 1.190269 15 1 0 -2.085500 -2.075605 0.812801 16 8 0 1.646702 -0.553592 -0.637983 17 8 0 2.837502 -1.134740 -0.119082 18 1 0 3.506202 -0.764097 -0.703362 19 8 0 -2.470648 -0.018917 -0.756678 20 8 0 -3.069600 0.743263 0.109802 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0332955 0.8321208 0.7361075 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 494.7634820862 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 = 494.7512993899 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000009 -0.000018 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866238975 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003074 -0.000001122 -0.000014026 2 6 0.000014094 -0.000001651 0.000014332 3 1 -0.000001109 0.000001011 -0.000003604 4 1 -0.000009827 0.000000851 -0.000010624 5 6 0.000006773 0.000004950 0.000013523 6 1 -0.000003931 -0.000010915 0.000002801 7 6 0.000003582 -0.000006408 0.000003492 8 1 -0.000006178 -0.000001786 -0.000002788 9 1 0.000008142 -0.000005601 -0.000006177 10 6 -0.000021397 0.000014053 -0.000020422 11 1 0.000008449 -0.000003652 0.000003390 12 6 -0.000005231 0.000015975 -0.000003452 13 1 0.000003210 -0.000002875 0.000007941 14 1 0.000001479 0.000002580 -0.000000853 15 1 0.000002412 0.000003431 0.000004869 16 8 -0.000007919 0.000006210 -0.000014638 17 8 0.000023108 0.000005932 -0.000001677 18 1 -0.000020433 -0.000008086 0.000011491 19 8 -0.000015487 0.000034894 0.000060324 20 8 0.000023336 -0.000047792 -0.000043903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060324 RMS 0.000015512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068617 RMS 0.000009697 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.46D-07 DEPred=-1.63D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 6.18D-03 DXMaxT set to 5.00D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00343 0.00355 0.00449 0.00665 Eigenvalues --- 0.00731 0.01145 0.03394 0.04010 0.04279 Eigenvalues --- 0.04763 0.04803 0.05030 0.05610 0.05657 Eigenvalues --- 0.05678 0.05818 0.07469 0.08024 0.08526 Eigenvalues --- 0.12490 0.15506 0.15928 0.16000 0.16004 Eigenvalues --- 0.16029 0.16188 0.16511 0.16621 0.18441 Eigenvalues --- 0.19846 0.20497 0.22926 0.24975 0.28097 Eigenvalues --- 0.29440 0.29992 0.30219 0.32031 0.33931 Eigenvalues --- 0.34018 0.34063 0.34093 0.34182 0.34245 Eigenvalues --- 0.34280 0.34317 0.34518 0.35433 0.36951 Eigenvalues --- 0.38406 0.43113 0.52237 0.60263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.63560694D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93480 0.08429 -0.01890 -0.00351 0.00333 Iteration 1 RMS(Cart)= 0.00039391 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00001 0.00000 -0.00002 -0.00003 2.05966 R2 2.06126 0.00000 0.00000 0.00000 -0.00001 2.06126 R3 2.05751 -0.00001 0.00000 -0.00005 -0.00005 2.05746 R4 2.86729 0.00000 -0.00001 -0.00001 -0.00002 2.86727 R5 2.06607 0.00001 0.00000 0.00002 0.00001 2.06608 R6 2.87355 0.00000 0.00000 0.00000 0.00000 2.87356 R7 2.69616 0.00000 0.00000 0.00001 0.00001 2.69617 R8 2.06349 0.00000 0.00000 -0.00001 -0.00001 2.06348 R9 2.06123 -0.00001 0.00000 -0.00003 -0.00003 2.06120 R10 2.87604 -0.00001 0.00000 -0.00002 -0.00002 2.87602 R11 2.05612 0.00000 0.00000 0.00001 0.00001 2.05613 R12 2.85897 -0.00001 -0.00001 -0.00001 -0.00002 2.85895 R13 2.76725 -0.00002 0.00003 -0.00010 -0.00007 2.76717 R14 2.05802 0.00000 0.00000 -0.00001 -0.00001 2.05801 R15 2.05772 0.00000 0.00000 -0.00002 -0.00002 2.05771 R16 2.05749 0.00000 0.00000 -0.00002 -0.00002 2.05747 R17 2.68912 0.00001 0.00002 0.00001 0.00003 2.68915 R18 1.81838 -0.00002 0.00000 -0.00007 -0.00006 1.81832 R19 2.45697 -0.00007 0.00001 -0.00009 -0.00008 2.45689 A1 1.89301 0.00000 0.00001 -0.00005 -0.00005 1.89296 A2 1.88222 0.00001 0.00000 0.00008 0.00008 1.88229 A3 1.92199 0.00000 0.00000 0.00000 0.00000 1.92199 A4 1.90424 0.00000 0.00000 -0.00001 -0.00001 1.90423 A5 1.92870 0.00000 0.00000 -0.00005 -0.00005 1.92866 A6 1.93260 0.00000 -0.00001 0.00003 0.00003 1.93263 A7 1.91336 0.00001 0.00000 0.00009 0.00009 1.91345 A8 1.95690 0.00000 0.00000 0.00000 0.00001 1.95691 A9 1.95559 0.00000 -0.00001 0.00000 -0.00001 1.95557 A10 1.92068 0.00000 0.00001 -0.00004 -0.00003 1.92065 A11 1.88044 0.00000 0.00000 -0.00004 -0.00004 1.88040 A12 1.83419 0.00000 0.00001 -0.00003 -0.00002 1.83417 A13 1.90788 0.00001 0.00000 0.00007 0.00007 1.90795 A14 1.88615 0.00000 0.00001 -0.00004 -0.00004 1.88611 A15 1.99381 -0.00001 0.00000 -0.00003 -0.00003 1.99378 A16 1.87618 0.00000 0.00000 0.00002 0.00002 1.87620 A17 1.90190 0.00000 0.00000 0.00003 0.00002 1.90192 A18 1.89442 0.00001 0.00000 -0.00004 -0.00004 1.89438 A19 1.92699 0.00000 -0.00002 -0.00001 -0.00003 1.92696 A20 2.01009 -0.00002 0.00001 -0.00010 -0.00009 2.01000 A21 1.89054 0.00002 0.00004 0.00003 0.00007 1.89061 A22 1.92675 0.00001 -0.00001 0.00000 -0.00001 1.92674 A23 1.77389 0.00000 -0.00001 0.00008 0.00007 1.77396 A24 1.92052 -0.00001 -0.00001 0.00003 0.00002 1.92053 A25 1.93614 0.00001 -0.00002 0.00012 0.00010 1.93624 A26 1.91284 -0.00001 0.00001 -0.00009 -0.00008 1.91276 A27 1.92363 0.00000 0.00000 0.00000 0.00000 1.92364 A28 1.90465 0.00000 0.00000 -0.00001 -0.00001 1.90464 A29 1.89940 0.00000 0.00001 -0.00002 -0.00002 1.89938 A30 1.88635 0.00000 0.00000 0.00000 0.00000 1.88635 A31 1.89075 -0.00002 -0.00001 -0.00005 -0.00006 1.89069 A32 1.77502 -0.00001 -0.00001 -0.00004 -0.00005 1.77497 A33 1.96530 0.00001 0.00002 0.00000 0.00002 1.96533 D1 -1.06182 0.00000 0.00005 -0.00048 -0.00043 -1.06225 D2 1.07684 0.00000 0.00006 -0.00046 -0.00040 1.07643 D3 3.13449 0.00000 0.00006 -0.00049 -0.00043 3.13406 D4 3.13031 0.00000 0.00005 -0.00039 -0.00034 3.12997 D5 -1.01422 0.00000 0.00005 -0.00037 -0.00031 -1.01453 D6 1.04344 0.00000 0.00006 -0.00040 -0.00034 1.04310 D7 1.01829 0.00000 0.00005 -0.00037 -0.00032 1.01797 D8 -3.12623 0.00000 0.00005 -0.00035 -0.00029 -3.12652 D9 -1.06858 0.00000 0.00006 -0.00038 -0.00032 -1.06890 D10 0.96798 0.00000 0.00003 0.00005 0.00008 0.96806 D11 -1.06896 0.00000 0.00002 0.00001 0.00004 -1.06892 D12 3.10393 0.00000 0.00002 0.00012 0.00014 3.10407 D13 3.10248 0.00000 0.00003 0.00015 0.00017 3.10266 D14 1.06554 0.00000 0.00003 0.00011 0.00013 1.06567 D15 -1.04475 0.00000 0.00002 0.00021 0.00023 -1.04452 D16 -1.16058 0.00000 0.00004 0.00007 0.00010 -1.16047 D17 3.08567 0.00000 0.00003 0.00003 0.00006 3.08573 D18 0.97537 0.00000 0.00003 0.00013 0.00016 0.97553 D19 1.23459 0.00000 -0.00002 0.00005 0.00004 1.23462 D20 -0.87148 0.00000 0.00000 -0.00004 -0.00004 -0.87152 D21 -2.91919 0.00000 -0.00002 0.00004 0.00002 -2.91916 D22 -1.19724 0.00000 0.00006 -0.00029 -0.00023 -1.19747 D23 0.99926 0.00000 0.00003 -0.00037 -0.00034 0.99892 D24 -3.12550 -0.00001 0.00006 -0.00039 -0.00033 -3.12583 D25 0.94197 0.00001 0.00005 -0.00020 -0.00015 0.94182 D26 3.13847 0.00000 0.00002 -0.00028 -0.00026 3.13821 D27 -0.98629 0.00000 0.00005 -0.00030 -0.00025 -0.98654 D28 2.98024 0.00001 0.00005 -0.00018 -0.00013 2.98011 D29 -1.10644 0.00000 0.00002 -0.00027 -0.00024 -1.10669 D30 1.05198 0.00000 0.00005 -0.00028 -0.00023 1.05175 D31 0.90827 0.00000 0.00010 -0.00052 -0.00042 0.90785 D32 -1.19610 0.00001 0.00011 -0.00052 -0.00042 -1.19651 D33 3.01317 0.00001 0.00010 -0.00047 -0.00037 3.01280 D34 3.10489 -0.00001 0.00007 -0.00061 -0.00054 3.10436 D35 1.00053 0.00000 0.00007 -0.00061 -0.00054 0.99999 D36 -1.07339 0.00000 0.00007 -0.00056 -0.00049 -1.07388 D37 -1.23423 -0.00001 0.00005 -0.00050 -0.00045 -1.23468 D38 2.94459 0.00000 0.00005 -0.00051 -0.00045 2.94414 D39 0.87067 0.00000 0.00004 -0.00045 -0.00041 0.87027 D40 -1.13265 0.00000 -0.00015 -0.00076 -0.00091 -1.13357 D41 3.12055 -0.00001 -0.00014 -0.00080 -0.00094 3.11960 D42 1.07869 -0.00001 -0.00012 -0.00085 -0.00097 1.07772 D43 -1.92077 0.00000 -0.00018 0.00010 -0.00008 -1.92085 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-2.703941D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5173 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0933 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5206 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4267 -DE/DX = 0.0 ! ! R8 R(7,8) 1.092 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0908 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5219 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0881 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5129 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4644 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0889 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0888 -DE/DX = 0.0 ! ! R17 R(16,17) 1.423 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9622 -DE/DX = 0.0 ! ! R19 R(19,20) 1.3002 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.4614 -DE/DX = 0.0 ! ! A2 A(1,2,4) 107.8432 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.122 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.1047 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.5066 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.7301 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6277 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.1224 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.0468 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.047 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.7414 -DE/DX = 0.0 ! ! A12 A(7,5,16) 105.0914 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.3134 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.0685 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.2369 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.497 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.9709 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.5423 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.4082 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.1697 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.3202 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3948 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.6367 -DE/DX = 0.0 ! ! A24 A(12,10,19) 110.0376 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.9327 -DE/DX = 0.0 ! ! A26 A(10,12,14) 109.5979 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2161 -DE/DX = 0.0 ! ! A28 A(13,12,14) 109.1285 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.8277 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.0798 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.332 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7013 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.6035 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -60.8381 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 61.6981 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 179.593 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 179.3535 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -58.1103 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 59.7846 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.344 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -179.1198 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -61.2249 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 55.4612 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -61.2468 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 177.8421 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 177.7592 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 61.0512 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -59.8598 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -66.4962 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 176.7958 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 55.8848 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 70.7366 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -49.932 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -167.257 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -68.5971 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) 57.2533 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -179.078 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 53.9707 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 179.821 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -56.5103 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) 170.7551 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) -63.3946 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 60.2741 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 52.0401 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -68.5312 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) 172.6421 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) 177.8973 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 57.326 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) -61.5007 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -70.7161 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 168.7126 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) 49.8859 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -64.8963 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 178.7942 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 61.8043 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -110.052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.651737 2.327159 1.100034 2 6 0 2.048350 1.613383 0.378102 3 1 0 2.098467 2.099902 -0.596871 4 1 0 3.054818 1.343729 0.693959 5 6 0 1.158461 0.386080 0.314591 6 1 0 1.127635 -0.096347 1.295233 7 6 0 -0.251222 0.724018 -0.144619 8 1 0 -0.203954 1.240470 -1.105559 9 1 0 -0.685867 1.415541 0.578309 10 6 0 -1.171471 -0.481110 -0.275356 11 1 0 -0.854992 -1.112105 -1.103334 12 6 0 -1.335263 -1.305117 0.982839 13 1 0 -1.616205 -0.675924 1.826186 14 1 0 -0.399111 -1.811880 1.211996 15 1 0 -2.103386 -2.063186 0.838781 16 8 0 1.635915 -0.573471 -0.627168 17 8 0 2.823894 -1.158827 -0.106535 18 1 0 3.493961 -0.795975 -0.694130 19 8 0 -2.478207 -0.013855 -0.742775 20 8 0 -3.071020 0.757378 0.119908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.769379 1.090773 0.000000 4 H 1.760872 1.088787 1.775569 0.000000 5 C 2.151286 1.517303 2.156747 2.158050 0.000000 6 H 2.487201 2.147561 3.057136 2.479795 1.093318 7 C 2.782171 2.520364 2.760186 3.466576 1.520619 8 H 3.080442 2.722716 2.509686 3.724046 2.145456 9 H 2.562740 2.748666 3.098695 3.743161 2.128587 10 C 4.212906 3.896300 4.178215 4.704373 2.555120 11 H 4.792396 4.248803 4.392768 4.954593 2.882544 12 C 4.704182 4.509122 5.087252 5.135431 3.086319 13 H 4.497249 4.557064 5.232131 5.213386 3.333398 14 H 4.620623 4.291604 4.981157 4.707000 2.839435 15 H 5.783108 5.564737 6.086704 6.183455 4.112582 16 O 3.375965 2.441926 2.713263 2.726595 1.426748 17 O 3.870641 2.919159 3.374313 2.637594 2.310357 18 H 4.045588 3.007404 3.216048 2.588044 2.805233 19 O 5.092419 4.939026 5.043332 5.875508 3.808323 20 O 5.072405 5.196860 5.388853 6.180553 4.250209 6 7 8 9 10 6 H 0.000000 7 C 2.155787 0.000000 8 H 3.053524 1.091953 0.000000 9 H 2.467504 1.090754 1.760199 0.000000 10 C 2.810815 1.521934 2.142233 2.135846 0.000000 11 H 3.273484 2.157550 2.440996 3.040645 1.088054 12 C 2.761265 2.561971 3.481562 2.826188 1.512902 13 H 2.854204 2.776164 3.776525 2.607096 2.156901 14 H 2.298028 2.879766 3.837445 3.301519 2.140025 15 H 3.810027 3.487993 4.278135 3.765468 2.147728 16 O 2.044901 2.340431 2.627614 3.286337 2.830851 17 O 2.443585 3.605953 3.990305 4.406223 4.055952 18 H 3.169628 4.079061 4.241574 4.897026 4.694760 19 O 4.142750 2.421097 2.622436 2.645925 1.464365 20 O 4.442853 2.832375 3.155189 2.516400 2.301819 11 12 13 14 15 11 H 0.000000 12 C 2.149427 0.000000 13 H 3.058069 1.089057 0.000000 14 H 2.461355 1.088900 1.774526 0.000000 15 H 2.496969 1.088777 1.771104 1.762668 0.000000 16 O 2.592581 3.457648 4.075012 3.009570 4.283763 17 O 3.811823 4.301945 4.866527 3.542988 5.097998 18 H 4.379586 5.137398 5.699141 4.452122 5.940197 19 O 1.992733 2.439553 2.789434 3.372931 2.615639 20 O 3.146755 2.830439 2.661245 3.864303 3.067356 16 17 18 19 20 16 O 0.000000 17 O 1.423023 0.000000 18 H 1.872519 0.962247 0.000000 19 O 4.153617 5.461505 6.023360 0.000000 20 O 4.948183 6.202671 6.795185 1.300173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.641742 2.336354 1.107102 2 6 0 2.043922 1.629536 0.381412 3 1 0 2.092515 2.122372 -0.590460 4 1 0 3.051562 1.364212 0.697200 5 6 0 1.161809 0.397129 0.308917 6 1 0 1.132472 -0.091531 1.286514 7 6 0 -0.249241 0.729108 -0.150440 8 1 0 -0.203706 1.251771 -1.108100 9 1 0 -0.689314 1.413429 0.576047 10 6 0 -1.161748 -0.480899 -0.290073 11 1 0 -0.840053 -1.104783 -1.121423 12 6 0 -1.322348 -1.313669 0.962754 13 1 0 -1.608518 -0.691461 1.809518 14 1 0 -0.383408 -1.815995 1.190269 15 1 0 -2.085500 -2.075605 0.812801 16 8 0 1.646702 -0.553592 -0.637983 17 8 0 2.837502 -1.134740 -0.119082 18 1 0 3.506202 -0.764097 -0.703362 19 8 0 -2.470648 -0.018917 -0.756678 20 8 0 -3.069600 0.743263 0.109802 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0332955 0.8321208 0.7361075 ********************************************************************** 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 -- -19.36889 -19.32224 -19.31984 -19.31805 -10.35596 Alpha occ. eigenvalues -- -10.35495 -10.30126 -10.28793 -10.28659 -1.30405 Alpha occ. eigenvalues -- -1.24676 -1.03337 -0.98620 -0.89364 -0.85463 Alpha occ. eigenvalues -- -0.80581 -0.72020 -0.68047 -0.65097 -0.61425 Alpha occ. eigenvalues -- -0.60286 -0.59374 -0.57121 -0.55470 -0.54009 Alpha occ. eigenvalues -- -0.51747 -0.50090 -0.48744 -0.48111 -0.47555 Alpha occ. eigenvalues -- -0.44649 -0.44263 -0.43592 -0.40108 -0.36613 Alpha occ. eigenvalues -- -0.36361 -0.35918 Alpha virt. eigenvalues -- 0.02613 0.03686 0.03699 0.04047 0.05435 Alpha virt. eigenvalues -- 0.05462 0.05888 0.06335 0.06768 0.07920 Alpha virt. eigenvalues -- 0.08285 0.09448 0.10466 0.10909 0.11092 Alpha virt. eigenvalues -- 0.11662 0.11731 0.12282 0.12782 0.13402 Alpha virt. eigenvalues -- 0.13610 0.13869 0.14594 0.14700 0.15010 Alpha virt. eigenvalues -- 0.15662 0.15924 0.16237 0.17366 0.17615 Alpha virt. eigenvalues -- 0.17894 0.18493 0.19131 0.19760 0.19853 Alpha virt. eigenvalues -- 0.20954 0.22176 0.22628 0.22890 0.23433 Alpha virt. eigenvalues -- 0.24152 0.24272 0.24976 0.25198 0.25699 Alpha virt. eigenvalues -- 0.25816 0.26138 0.26965 0.27530 0.27968 Alpha virt. eigenvalues -- 0.28400 0.28556 0.28972 0.29566 0.30159 Alpha virt. eigenvalues -- 0.30828 0.31306 0.31635 0.31943 0.33077 Alpha virt. eigenvalues -- 0.33581 0.33642 0.34294 0.35178 0.35508 Alpha virt. eigenvalues -- 0.35940 0.36611 0.37343 0.37772 0.38208 Alpha virt. eigenvalues -- 0.38615 0.38991 0.39459 0.39801 0.40066 Alpha virt. eigenvalues -- 0.40558 0.41674 0.41702 0.42517 0.42930 Alpha virt. eigenvalues -- 0.42987 0.43665 0.44217 0.44526 0.44950 Alpha virt. eigenvalues -- 0.45030 0.45286 0.46056 0.46294 0.46804 Alpha virt. eigenvalues -- 0.47542 0.48050 0.48401 0.48838 0.49419 Alpha virt. eigenvalues -- 0.50197 0.50489 0.51534 0.52030 0.52945 Alpha virt. eigenvalues -- 0.53410 0.53739 0.54383 0.55114 0.55762 Alpha virt. eigenvalues -- 0.56264 0.56932 0.57718 0.58150 0.58848 Alpha virt. eigenvalues -- 0.59637 0.60301 0.60761 0.61155 0.61572 Alpha virt. eigenvalues -- 0.62282 0.62621 0.63335 0.64482 0.66020 Alpha virt. eigenvalues -- 0.66275 0.66759 0.67574 0.68597 0.68909 Alpha virt. eigenvalues -- 0.69105 0.70367 0.71057 0.72203 0.72659 Alpha virt. eigenvalues -- 0.73635 0.74318 0.75606 0.75746 0.76473 Alpha virt. eigenvalues -- 0.76905 0.78167 0.78572 0.79930 0.80107 Alpha virt. eigenvalues -- 0.80174 0.80949 0.81916 0.82153 0.82610 Alpha virt. eigenvalues -- 0.84036 0.84882 0.85072 0.85347 0.85850 Alpha virt. eigenvalues -- 0.86191 0.87696 0.87999 0.88334 0.88926 Alpha virt. eigenvalues -- 0.89892 0.90341 0.90927 0.91791 0.92267 Alpha virt. eigenvalues -- 0.93195 0.93403 0.94035 0.94076 0.95404 Alpha virt. eigenvalues -- 0.95758 0.96512 0.97023 0.97531 0.98006 Alpha virt. eigenvalues -- 0.98232 0.98945 0.99659 1.00290 1.00884 Alpha virt. eigenvalues -- 1.01177 1.01597 1.02844 1.03121 1.04131 Alpha virt. eigenvalues -- 1.04413 1.05310 1.06373 1.06732 1.07884 Alpha virt. eigenvalues -- 1.08481 1.09014 1.09407 1.10283 1.10671 Alpha virt. eigenvalues -- 1.11716 1.12486 1.13541 1.13796 1.14677 Alpha virt. eigenvalues -- 1.15292 1.15862 1.16844 1.17216 1.17392 Alpha virt. eigenvalues -- 1.18015 1.19904 1.20419 1.21050 1.22026 Alpha virt. eigenvalues -- 1.23251 1.23470 1.24054 1.24933 1.26286 Alpha virt. eigenvalues -- 1.26811 1.27320 1.28483 1.29052 1.29643 Alpha virt. eigenvalues -- 1.31026 1.31548 1.32262 1.33979 1.34293 Alpha virt. eigenvalues -- 1.34565 1.36329 1.37171 1.37846 1.39091 Alpha virt. eigenvalues -- 1.39547 1.40534 1.40916 1.41387 1.42423 Alpha virt. eigenvalues -- 1.42823 1.43140 1.43369 1.44433 1.45023 Alpha virt. eigenvalues -- 1.46612 1.46839 1.48376 1.49736 1.50363 Alpha virt. eigenvalues -- 1.51222 1.52419 1.52726 1.53525 1.53966 Alpha virt. eigenvalues -- 1.55037 1.56009 1.56687 1.57408 1.57704 Alpha virt. eigenvalues -- 1.58415 1.59240 1.60053 1.60507 1.61449 Alpha virt. eigenvalues -- 1.61932 1.63119 1.64071 1.64454 1.64852 Alpha virt. eigenvalues -- 1.65196 1.67282 1.67772 1.68463 1.68575 Alpha virt. eigenvalues -- 1.69417 1.70584 1.71906 1.72239 1.72990 Alpha virt. eigenvalues -- 1.73285 1.74569 1.74753 1.75972 1.76583 Alpha virt. eigenvalues -- 1.78087 1.78184 1.78701 1.80190 1.82008 Alpha virt. eigenvalues -- 1.82430 1.83577 1.84413 1.85154 1.85646 Alpha virt. eigenvalues -- 1.86333 1.86914 1.88296 1.88982 1.89617 Alpha virt. eigenvalues -- 1.91167 1.91765 1.92737 1.93626 1.95142 Alpha virt. eigenvalues -- 1.95534 1.96175 1.98140 1.99312 2.00165 Alpha virt. eigenvalues -- 2.01007 2.02472 2.03456 2.03931 2.05398 Alpha virt. eigenvalues -- 2.06962 2.07333 2.07810 2.08471 2.10294 Alpha virt. eigenvalues -- 2.11721 2.11802 2.12940 2.14446 2.14832 Alpha virt. eigenvalues -- 2.16150 2.16496 2.18518 2.19213 2.19396 Alpha virt. eigenvalues -- 2.20212 2.21421 2.22570 2.24275 2.24520 Alpha virt. eigenvalues -- 2.25675 2.26239 2.27535 2.28250 2.29929 Alpha virt. eigenvalues -- 2.32475 2.33093 2.33392 2.34323 2.35795 Alpha virt. eigenvalues -- 2.37315 2.38630 2.39810 2.40734 2.41915 Alpha virt. eigenvalues -- 2.42472 2.45932 2.46799 2.47752 2.48366 Alpha virt. eigenvalues -- 2.49056 2.51607 2.52128 2.53688 2.57205 Alpha virt. eigenvalues -- 2.57854 2.59959 2.60705 2.61549 2.63292 Alpha virt. eigenvalues -- 2.65545 2.66747 2.69414 2.70259 2.71085 Alpha virt. eigenvalues -- 2.73863 2.74919 2.75917 2.77982 2.79518 Alpha virt. eigenvalues -- 2.81583 2.82549 2.85197 2.88181 2.89986 Alpha virt. eigenvalues -- 2.92042 2.92148 2.93574 2.96276 2.97271 Alpha virt. eigenvalues -- 3.01309 3.02827 3.02895 3.08931 3.10858 Alpha virt. eigenvalues -- 3.11213 3.12712 3.15779 3.18017 3.19790 Alpha virt. eigenvalues -- 3.22394 3.23398 3.25731 3.26401 3.29997 Alpha virt. eigenvalues -- 3.30611 3.31864 3.32485 3.34816 3.36406 Alpha virt. eigenvalues -- 3.36720 3.38355 3.39561 3.40578 3.42452 Alpha virt. eigenvalues -- 3.44097 3.46108 3.46681 3.48385 3.49511 Alpha virt. eigenvalues -- 3.50235 3.50365 3.52121 3.53398 3.54961 Alpha virt. eigenvalues -- 3.56182 3.57343 3.58692 3.59762 3.62541 Alpha virt. eigenvalues -- 3.62956 3.63285 3.66355 3.67017 3.67497 Alpha virt. eigenvalues -- 3.69398 3.70438 3.72749 3.73129 3.73389 Alpha virt. eigenvalues -- 3.75812 3.77173 3.77628 3.78892 3.79989 Alpha virt. eigenvalues -- 3.81259 3.83537 3.84860 3.86256 3.87119 Alpha virt. eigenvalues -- 3.87574 3.89772 3.90924 3.91937 3.92152 Alpha virt. eigenvalues -- 3.94891 3.96535 3.97820 3.99593 4.01226 Alpha virt. eigenvalues -- 4.03082 4.03327 4.03905 4.04946 4.06750 Alpha virt. eigenvalues -- 4.07119 4.08037 4.09279 4.10651 4.11627 Alpha virt. eigenvalues -- 4.13912 4.14266 4.14964 4.17893 4.18934 Alpha virt. eigenvalues -- 4.20371 4.21192 4.22597 4.24450 4.25532 Alpha virt. eigenvalues -- 4.29268 4.31080 4.32147 4.32663 4.35316 Alpha virt. eigenvalues -- 4.36508 4.37598 4.38378 4.42671 4.43802 Alpha virt. eigenvalues -- 4.45719 4.46477 4.47963 4.49000 4.49663 Alpha virt. eigenvalues -- 4.51642 4.52900 4.53703 4.55304 4.57169 Alpha virt. eigenvalues -- 4.58056 4.59423 4.60143 4.62510 4.63335 Alpha virt. eigenvalues -- 4.64060 4.64993 4.66472 4.68482 4.70158 Alpha virt. eigenvalues -- 4.70787 4.73474 4.74653 4.77796 4.79628 Alpha virt. eigenvalues -- 4.82276 4.84538 4.85671 4.88508 4.89423 Alpha virt. eigenvalues -- 4.91095 4.92358 4.95399 4.96265 4.97401 Alpha virt. eigenvalues -- 4.99365 5.00739 5.02164 5.03669 5.06093 Alpha virt. eigenvalues -- 5.06380 5.09610 5.10866 5.12894 5.13853 Alpha virt. eigenvalues -- 5.14653 5.15874 5.17802 5.19128 5.20046 Alpha virt. eigenvalues -- 5.21579 5.22148 5.23139 5.25222 5.26441 Alpha virt. eigenvalues -- 5.29210 5.30267 5.33261 5.34101 5.35165 Alpha virt. eigenvalues -- 5.39204 5.40205 5.44373 5.45491 5.46436 Alpha virt. eigenvalues -- 5.51690 5.53983 5.54871 5.57422 5.60530 Alpha virt. eigenvalues -- 5.61912 5.64961 5.67274 5.69250 5.70126 Alpha virt. eigenvalues -- 5.73495 5.78599 5.82492 5.87672 5.88448 Alpha virt. eigenvalues -- 5.90890 5.92949 5.93400 5.94539 5.96410 Alpha virt. eigenvalues -- 6.00648 6.02407 6.04402 6.06872 6.09667 Alpha virt. eigenvalues -- 6.18826 6.20439 6.24521 6.26136 6.28410 Alpha virt. eigenvalues -- 6.29126 6.31511 6.35094 6.38070 6.42870 Alpha virt. eigenvalues -- 6.44164 6.47201 6.49386 6.53006 6.55993 Alpha virt. eigenvalues -- 6.57221 6.58910 6.61815 6.63159 6.64935 Alpha virt. eigenvalues -- 6.65553 6.69850 6.70888 6.72994 6.77337 Alpha virt. eigenvalues -- 6.78885 6.80390 6.82350 6.89442 6.92418 Alpha virt. eigenvalues -- 6.92636 6.93376 6.94379 6.99900 7.01962 Alpha virt. eigenvalues -- 7.02579 7.09305 7.11018 7.14352 7.19234 Alpha virt. eigenvalues -- 7.19534 7.25395 7.28935 7.30937 7.35975 Alpha virt. eigenvalues -- 7.38532 7.46157 7.48019 7.58354 7.75368 Alpha virt. eigenvalues -- 7.78676 7.86339 7.97360 8.21560 8.30708 Alpha virt. eigenvalues -- 8.38041 13.49433 15.05816 15.28018 15.59159 Alpha virt. eigenvalues -- 17.24526 17.59974 17.67269 18.20119 19.24289 Beta occ. eigenvalues -- -19.35987 -19.32223 -19.31984 -19.30132 -10.35630 Beta occ. eigenvalues -- -10.35497 -10.30103 -10.28792 -10.28639 -1.27551 Beta occ. eigenvalues -- -1.24676 -1.03311 -0.96044 -0.88582 -0.84665 Beta occ. eigenvalues -- -0.80481 -0.71514 -0.67509 -0.65077 -0.60869 Beta occ. eigenvalues -- -0.58763 -0.57650 -0.55819 -0.54980 -0.51984 Beta occ. eigenvalues -- -0.51269 -0.49136 -0.48179 -0.47719 -0.47212 Beta occ. eigenvalues -- -0.44453 -0.43616 -0.42501 -0.40094 -0.36462 Beta occ. eigenvalues -- -0.34476 Beta virt. eigenvalues -- -0.02782 0.02617 0.03702 0.03721 0.04057 Beta virt. eigenvalues -- 0.05448 0.05476 0.05908 0.06374 0.06816 Beta virt. eigenvalues -- 0.07967 0.08331 0.09463 0.10475 0.10913 Beta virt. eigenvalues -- 0.11109 0.11672 0.11823 0.12302 0.12819 Beta virt. eigenvalues -- 0.13440 0.13689 0.13905 0.14667 0.14736 Beta virt. eigenvalues -- 0.15039 0.15693 0.15940 0.16341 0.17618 Beta virt. eigenvalues -- 0.17700 0.18041 0.18534 0.19203 0.19789 Beta virt. eigenvalues -- 0.19953 0.21014 0.22232 0.22691 0.22904 Beta virt. eigenvalues -- 0.23581 0.24280 0.24719 0.25137 0.25382 Beta virt. eigenvalues -- 0.25715 0.25859 0.26143 0.27039 0.27842 Beta virt. eigenvalues -- 0.28106 0.28560 0.28669 0.28990 0.29860 Beta virt. eigenvalues -- 0.30242 0.30931 0.31350 0.31657 0.32099 Beta virt. eigenvalues -- 0.33105 0.33595 0.33676 0.34325 0.35205 Beta virt. eigenvalues -- 0.35546 0.35972 0.36639 0.37382 0.37808 Beta virt. eigenvalues -- 0.38292 0.38621 0.39006 0.39471 0.39853 Beta virt. eigenvalues -- 0.40125 0.40630 0.41706 0.41717 0.42527 Beta virt. eigenvalues -- 0.42953 0.43032 0.43699 0.44268 0.44559 Beta virt. eigenvalues -- 0.44972 0.45039 0.45325 0.46068 0.46327 Beta virt. eigenvalues -- 0.46819 0.47609 0.48055 0.48421 0.48841 Beta virt. eigenvalues -- 0.49428 0.50227 0.50546 0.51559 0.52096 Beta virt. eigenvalues -- 0.52956 0.53451 0.53744 0.54444 0.55132 Beta virt. eigenvalues -- 0.55768 0.56311 0.56939 0.57783 0.58174 Beta virt. eigenvalues -- 0.58912 0.59652 0.60314 0.60812 0.61205 Beta virt. eigenvalues -- 0.61627 0.62303 0.62711 0.63392 0.64506 Beta virt. eigenvalues -- 0.66177 0.66302 0.66801 0.67716 0.68662 Beta virt. eigenvalues -- 0.68932 0.69169 0.70406 0.71144 0.72271 Beta virt. eigenvalues -- 0.72697 0.73694 0.74401 0.75655 0.75769 Beta virt. eigenvalues -- 0.76640 0.76929 0.78204 0.78648 0.79967 Beta virt. eigenvalues -- 0.80150 0.80395 0.81022 0.82156 0.82270 Beta virt. eigenvalues -- 0.82700 0.84210 0.84989 0.85139 0.85431 Beta virt. eigenvalues -- 0.85901 0.86222 0.87754 0.88074 0.88488 Beta virt. eigenvalues -- 0.89103 0.89962 0.90376 0.91099 0.91859 Beta virt. eigenvalues -- 0.92313 0.93276 0.93444 0.94106 0.94171 Beta virt. eigenvalues -- 0.95502 0.95908 0.96572 0.97188 0.97612 Beta virt. eigenvalues -- 0.98111 0.98284 0.98967 0.99740 1.00374 Beta virt. eigenvalues -- 1.00983 1.01289 1.01722 1.02886 1.03157 Beta virt. eigenvalues -- 1.04248 1.04459 1.05328 1.06524 1.06823 Beta virt. eigenvalues -- 1.07975 1.08569 1.09027 1.09440 1.10322 Beta virt. eigenvalues -- 1.10686 1.11763 1.12520 1.13649 1.13827 Beta virt. eigenvalues -- 1.14699 1.15345 1.15906 1.16892 1.17226 Beta virt. eigenvalues -- 1.17404 1.18073 1.19907 1.20464 1.21070 Beta virt. eigenvalues -- 1.22040 1.23366 1.23533 1.24069 1.24953 Beta virt. eigenvalues -- 1.26336 1.26945 1.27353 1.28612 1.29213 Beta virt. eigenvalues -- 1.29660 1.31069 1.31588 1.32355 1.34087 Beta virt. eigenvalues -- 1.34338 1.34585 1.36428 1.37185 1.38022 Beta virt. eigenvalues -- 1.39119 1.39631 1.40633 1.41014 1.41463 Beta virt. eigenvalues -- 1.42523 1.42921 1.43309 1.43441 1.44484 Beta virt. eigenvalues -- 1.45084 1.46688 1.47028 1.48421 1.49783 Beta virt. eigenvalues -- 1.50410 1.51306 1.52486 1.52917 1.53579 Beta virt. eigenvalues -- 1.54026 1.55082 1.56022 1.56766 1.57435 Beta virt. eigenvalues -- 1.57753 1.58445 1.59280 1.60105 1.60629 Beta virt. eigenvalues -- 1.61509 1.61999 1.63306 1.64119 1.64502 Beta virt. eigenvalues -- 1.64962 1.65235 1.67360 1.67807 1.68545 Beta virt. eigenvalues -- 1.68620 1.69445 1.70622 1.72019 1.72377 Beta virt. eigenvalues -- 1.73072 1.73355 1.74597 1.74791 1.76026 Beta virt. eigenvalues -- 1.76697 1.78183 1.78242 1.78791 1.80297 Beta virt. eigenvalues -- 1.82088 1.82610 1.83634 1.84495 1.85218 Beta virt. eigenvalues -- 1.85797 1.86442 1.86993 1.88759 1.89117 Beta virt. eigenvalues -- 1.89670 1.91255 1.91800 1.92888 1.93707 Beta virt. eigenvalues -- 1.95236 1.95628 1.96352 1.98365 1.99569 Beta virt. eigenvalues -- 2.00307 2.01290 2.02668 2.03531 2.04166 Beta virt. eigenvalues -- 2.05596 2.07310 2.07441 2.08065 2.08830 Beta virt. eigenvalues -- 2.10399 2.11793 2.12175 2.13069 2.14627 Beta virt. eigenvalues -- 2.15020 2.16476 2.16948 2.18812 2.19309 Beta virt. eigenvalues -- 2.19958 2.20574 2.21615 2.23053 2.24587 Beta virt. eigenvalues -- 2.24819 2.26357 2.26750 2.27658 2.29029 Beta virt. eigenvalues -- 2.30496 2.32717 2.33302 2.33579 2.34559 Beta virt. eigenvalues -- 2.36233 2.37525 2.38755 2.39911 2.40903 Beta virt. eigenvalues -- 2.42338 2.42721 2.46055 2.46895 2.47925 Beta virt. eigenvalues -- 2.48436 2.49283 2.51818 2.52444 2.53849 Beta virt. eigenvalues -- 2.57411 2.58165 2.60153 2.61090 2.62074 Beta virt. eigenvalues -- 2.63578 2.65742 2.66805 2.69540 2.70512 Beta virt. eigenvalues -- 2.71492 2.73950 2.75250 2.76077 2.78263 Beta virt. eigenvalues -- 2.79675 2.81779 2.82782 2.85284 2.88290 Beta virt. eigenvalues -- 2.90269 2.92277 2.92390 2.93861 2.97019 Beta virt. eigenvalues -- 2.97429 3.01516 3.02928 3.03190 3.09246 Beta virt. eigenvalues -- 3.11058 3.11441 3.13032 3.16080 3.18068 Beta virt. eigenvalues -- 3.20255 3.22509 3.23508 3.25839 3.26981 Beta virt. eigenvalues -- 3.30072 3.31093 3.31947 3.32858 3.34937 Beta virt. eigenvalues -- 3.36638 3.36810 3.38483 3.39740 3.40663 Beta virt. eigenvalues -- 3.42569 3.44244 3.46131 3.46762 3.48503 Beta virt. eigenvalues -- 3.49587 3.50349 3.50433 3.52464 3.53500 Beta virt. eigenvalues -- 3.55047 3.56295 3.57353 3.58839 3.59847 Beta virt. eigenvalues -- 3.62591 3.63002 3.63325 3.66439 3.67056 Beta virt. eigenvalues -- 3.67572 3.69475 3.70481 3.72784 3.73172 Beta virt. eigenvalues -- 3.73460 3.75921 3.77209 3.77657 3.78948 Beta virt. eigenvalues -- 3.80031 3.81313 3.83581 3.84891 3.86360 Beta virt. eigenvalues -- 3.87165 3.87599 3.89830 3.90975 3.92003 Beta virt. eigenvalues -- 3.92228 3.94922 3.96592 3.97949 3.99673 Beta virt. eigenvalues -- 4.01265 4.03138 4.03396 4.03957 4.04978 Beta virt. eigenvalues -- 4.06815 4.07216 4.08073 4.09366 4.10724 Beta virt. eigenvalues -- 4.11687 4.13980 4.14388 4.15044 4.17961 Beta virt. eigenvalues -- 4.19005 4.20478 4.21374 4.22688 4.24526 Beta virt. eigenvalues -- 4.25735 4.29377 4.31562 4.32241 4.32693 Beta virt. eigenvalues -- 4.35433 4.36797 4.37660 4.38658 4.42732 Beta virt. eigenvalues -- 4.43940 4.46223 4.46558 4.48223 4.49491 Beta virt. eigenvalues -- 4.50016 4.51730 4.53260 4.53779 4.55646 Beta virt. eigenvalues -- 4.57502 4.58563 4.59533 4.60978 4.62663 Beta virt. eigenvalues -- 4.63552 4.64344 4.65177 4.66716 4.69038 Beta virt. eigenvalues -- 4.70356 4.71099 4.73713 4.74932 4.78092 Beta virt. eigenvalues -- 4.79886 4.82462 4.85010 4.85787 4.88711 Beta virt. eigenvalues -- 4.89599 4.91124 4.92668 4.95613 4.96320 Beta virt. eigenvalues -- 4.97426 4.99615 5.00806 5.02190 5.03766 Beta virt. eigenvalues -- 5.06141 5.06425 5.09766 5.10908 5.12913 Beta virt. eigenvalues -- 5.13945 5.14689 5.16011 5.17855 5.19215 Beta virt. eigenvalues -- 5.20063 5.21662 5.22184 5.23188 5.25276 Beta virt. eigenvalues -- 5.26479 5.29255 5.30322 5.33299 5.34138 Beta virt. eigenvalues -- 5.35200 5.39246 5.40263 5.44418 5.45569 Beta virt. eigenvalues -- 5.46487 5.51757 5.54018 5.54917 5.57498 Beta virt. eigenvalues -- 5.60651 5.62000 5.65164 5.67438 5.69303 Beta virt. eigenvalues -- 5.70239 5.73879 5.78868 5.82698 5.87842 Beta virt. eigenvalues -- 5.88493 5.91165 5.93052 5.94366 5.95670 Beta virt. eigenvalues -- 5.96500 6.01362 6.02816 6.05393 6.07516 Beta virt. eigenvalues -- 6.09742 6.18878 6.21377 6.26523 6.28230 Beta virt. eigenvalues -- 6.29132 6.31199 6.32538 6.36282 6.38614 Beta virt. eigenvalues -- 6.42959 6.44540 6.48257 6.50489 6.54157 Beta virt. eigenvalues -- 6.56376 6.58710 6.59053 6.63005 6.64466 Beta virt. eigenvalues -- 6.65751 6.66499 6.69990 6.72811 6.73202 Beta virt. eigenvalues -- 6.77408 6.80454 6.85129 6.87380 6.89532 Beta virt. eigenvalues -- 6.92598 6.93517 6.94730 6.97221 7.00836 Beta virt. eigenvalues -- 7.02867 7.03712 7.09443 7.11272 7.18150 Beta virt. eigenvalues -- 7.19808 7.20977 7.26600 7.31018 7.31709 Beta virt. eigenvalues -- 7.36036 7.39785 7.46298 7.50975 7.58376 Beta virt. eigenvalues -- 7.75583 7.79479 7.86389 7.98639 8.21577 Beta virt. eigenvalues -- 8.31744 8.38044 13.52289 15.05830 15.29350 Beta virt. eigenvalues -- 15.59214 17.24520 17.59969 17.67295 18.20133 Beta virt. eigenvalues -- 19.24325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363466 0.418986 0.007032 0.000688 0.023373 -0.008582 2 C 0.418986 6.266737 0.392990 0.452988 -0.340761 -0.115773 3 H 0.007032 0.392990 0.415538 -0.012494 -0.035735 -0.012244 4 H 0.000688 0.452988 -0.012494 0.374045 -0.062887 -0.017856 5 C 0.023373 -0.340761 -0.035735 -0.062887 5.666813 0.444639 6 H -0.008582 -0.115773 -0.012244 -0.017856 0.444639 0.629513 7 C -0.011847 0.086839 -0.008847 0.006579 -0.255392 -0.103262 8 H -0.002883 -0.055951 -0.031756 -0.001233 -0.004468 0.039574 9 H -0.017287 0.001139 -0.005433 0.000466 -0.051999 -0.031825 10 C 0.002051 -0.000354 0.005444 -0.001831 0.049203 0.001886 11 H 0.000211 0.008480 0.001750 0.000548 -0.010303 -0.008895 12 C 0.001993 0.000289 0.000586 0.000210 -0.039941 -0.000402 13 H 0.000808 0.003384 0.000245 0.000280 0.003000 0.009675 14 H -0.000141 -0.001810 -0.000397 -0.000280 -0.012667 -0.017849 15 H -0.000064 -0.001112 -0.000161 0.000054 -0.004785 0.002077 16 O -0.004797 0.060809 0.024290 -0.003239 -0.107575 -0.020845 17 O -0.002613 -0.012727 0.000768 -0.010370 -0.027969 -0.038781 18 H -0.002078 0.011016 0.002052 0.005572 -0.028311 0.011255 19 O -0.000036 -0.004964 -0.000538 -0.000635 0.005239 -0.001339 20 O 0.000809 0.005942 0.000788 0.000468 -0.009861 -0.002167 7 8 9 10 11 12 1 H -0.011847 -0.002883 -0.017287 0.002051 0.000211 0.001993 2 C 0.086839 -0.055951 0.001139 -0.000354 0.008480 0.000289 3 H -0.008847 -0.031756 -0.005433 0.005444 0.001750 0.000586 4 H 0.006579 -0.001233 0.000466 -0.001831 0.000548 0.000210 5 C -0.255392 -0.004468 -0.051999 0.049203 -0.010303 -0.039941 6 H -0.103262 0.039574 -0.031825 0.001886 -0.008895 -0.000402 7 C 6.050597 0.422208 0.302319 -0.174505 -0.079471 0.095658 8 H 0.422208 0.609226 -0.068589 -0.094811 -0.031364 0.029819 9 H 0.302319 -0.068589 0.675728 -0.033819 0.004791 -0.091886 10 C -0.174505 -0.094811 -0.033819 6.245079 0.266149 -0.231613 11 H -0.079471 -0.031364 0.004791 0.266149 0.645022 -0.088918 12 C 0.095658 0.029819 -0.091886 -0.231613 -0.088918 6.122904 13 H -0.008928 0.000611 -0.037812 -0.035997 0.007890 0.368608 14 H 0.004241 0.003114 0.012496 0.021791 -0.002959 0.317667 15 H 0.019317 0.003468 -0.007191 -0.066487 -0.034796 0.489157 16 O 0.059610 -0.015538 0.000549 -0.024080 -0.036910 0.009006 17 O 0.001146 -0.005318 0.004218 -0.013328 0.003713 -0.002424 18 H -0.000508 -0.000674 0.000968 0.001662 0.000302 0.000187 19 O 0.101416 -0.013378 0.037650 -0.327958 -0.010904 0.044566 20 O 0.018476 -0.005539 -0.030627 -0.064877 -0.005977 0.005638 13 14 15 16 17 18 1 H 0.000808 -0.000141 -0.000064 -0.004797 -0.002613 -0.002078 2 C 0.003384 -0.001810 -0.001112 0.060809 -0.012727 0.011016 3 H 0.000245 -0.000397 -0.000161 0.024290 0.000768 0.002052 4 H 0.000280 -0.000280 0.000054 -0.003239 -0.010370 0.005572 5 C 0.003000 -0.012667 -0.004785 -0.107575 -0.027969 -0.028311 6 H 0.009675 -0.017849 0.002077 -0.020845 -0.038781 0.011255 7 C -0.008928 0.004241 0.019317 0.059610 0.001146 -0.000508 8 H 0.000611 0.003114 0.003468 -0.015538 -0.005318 -0.000674 9 H -0.037812 0.012496 -0.007191 0.000549 0.004218 0.000968 10 C -0.035997 0.021791 -0.066487 -0.024080 -0.013328 0.001662 11 H 0.007890 -0.002959 -0.034796 -0.036910 0.003713 0.000302 12 C 0.368608 0.317667 0.489157 0.009006 -0.002424 0.000187 13 H 0.413831 -0.043632 -0.003775 -0.004448 -0.000568 -0.000085 14 H -0.043632 0.387318 -0.020239 0.014452 0.003116 -0.000290 15 H -0.003775 -0.020239 0.452782 0.001770 0.000609 -0.000015 16 O -0.004448 0.014452 0.001770 8.697592 -0.233481 0.047268 17 O -0.000568 0.003116 0.000609 -0.233481 8.496357 0.161776 18 H -0.000085 -0.000290 -0.000015 0.047268 0.161776 0.618030 19 O 0.008789 -0.001662 0.000940 0.011719 -0.000228 0.000120 20 O 0.024867 -0.001949 0.000838 -0.001819 0.000092 0.000030 19 20 1 H -0.000036 0.000809 2 C -0.004964 0.005942 3 H -0.000538 0.000788 4 H -0.000635 0.000468 5 C 0.005239 -0.009861 6 H -0.001339 -0.002167 7 C 0.101416 0.018476 8 H -0.013378 -0.005539 9 H 0.037650 -0.030627 10 C -0.327958 -0.064877 11 H -0.010904 -0.005977 12 C 0.044566 0.005638 13 H 0.008789 0.024867 14 H -0.001662 -0.001949 15 H 0.000940 0.000838 16 O 0.011719 -0.001819 17 O -0.000228 0.000092 18 H 0.000120 0.000030 19 O 8.696420 -0.281147 20 O -0.281147 8.728212 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000990 -0.001650 -0.000902 -0.001379 0.000392 0.000602 2 C -0.001650 0.020754 0.006945 0.005793 -0.004912 -0.012472 3 H -0.000902 0.006945 0.004762 0.002262 -0.004032 -0.002875 4 H -0.001379 0.005793 0.002262 0.004635 -0.003609 -0.005161 5 C 0.000392 -0.004912 -0.004032 -0.003609 0.011411 -0.005855 6 H 0.000602 -0.012472 -0.002875 -0.005161 -0.005855 0.016035 7 C 0.001760 0.013507 0.001090 0.000610 -0.006718 -0.009175 8 H -0.000035 -0.012048 -0.003575 -0.001434 0.003375 0.006766 9 H -0.000230 -0.017431 -0.004200 -0.002097 0.030258 0.013959 10 C 0.000235 0.001424 0.000239 -0.000033 -0.010907 0.001922 11 H -0.000138 -0.002541 -0.000230 -0.000225 0.000230 0.001815 12 C 0.000233 0.002078 -0.000003 0.000144 -0.008407 -0.006321 13 H 0.000216 0.001744 0.000163 0.000162 -0.006576 -0.003769 14 H -0.000183 -0.001975 -0.000091 -0.000129 0.007504 0.005446 15 H 0.000116 0.001097 0.000052 0.000090 -0.004966 -0.002039 16 O -0.000005 0.000068 0.000033 -0.000048 -0.000031 0.000144 17 O -0.000004 -0.000025 0.000132 0.000297 0.000799 0.000483 18 H -0.000014 0.000531 0.000174 0.000224 -0.000256 -0.000458 19 O -0.000184 -0.002669 -0.000457 -0.000129 0.004585 0.000479 20 O 0.000161 0.001899 0.000302 0.000101 -0.003108 -0.000110 7 8 9 10 11 12 1 H 0.001760 -0.000035 -0.000230 0.000235 -0.000138 0.000233 2 C 0.013507 -0.012048 -0.017431 0.001424 -0.002541 0.002078 3 H 0.001090 -0.003575 -0.004200 0.000239 -0.000230 -0.000003 4 H 0.000610 -0.001434 -0.002097 -0.000033 -0.000225 0.000144 5 C -0.006718 0.003375 0.030258 -0.010907 0.000230 -0.008407 6 H -0.009175 0.006766 0.013959 0.001922 0.001815 -0.006321 7 C 0.111031 -0.047525 -0.054641 0.017412 -0.016034 0.010770 8 H -0.047525 0.033669 0.017555 -0.000830 0.007358 -0.002853 9 H -0.054641 0.017555 0.026263 -0.012132 0.005912 0.000246 10 C 0.017412 -0.000830 -0.012132 -0.021273 -0.001683 0.008200 11 H -0.016034 0.007358 0.005912 -0.001683 0.013262 -0.006677 12 C 0.010770 -0.002853 0.000246 0.008200 -0.006677 0.011644 13 H 0.006506 -0.001624 -0.002474 0.003270 -0.003246 0.001621 14 H -0.011824 0.001346 0.001626 0.001584 0.006918 -0.001745 15 H 0.007526 -0.001499 -0.001661 -0.007444 -0.008150 0.001803 16 O 0.000931 -0.000491 -0.000779 -0.000748 0.000095 0.000678 17 O -0.000912 -0.000267 -0.000416 -0.000039 0.000079 0.000293 18 H -0.000118 -0.000138 -0.000080 -0.000012 -0.000031 0.000010 19 O -0.029418 0.018310 0.007089 -0.022045 0.003290 0.002183 20 O 0.015612 -0.013472 -0.007964 0.032219 0.001201 -0.007371 13 14 15 16 17 18 1 H 0.000216 -0.000183 0.000116 -0.000005 -0.000004 -0.000014 2 C 0.001744 -0.001975 0.001097 0.000068 -0.000025 0.000531 3 H 0.000163 -0.000091 0.000052 0.000033 0.000132 0.000174 4 H 0.000162 -0.000129 0.000090 -0.000048 0.000297 0.000224 5 C -0.006576 0.007504 -0.004966 -0.000031 0.000799 -0.000256 6 H -0.003769 0.005446 -0.002039 0.000144 0.000483 -0.000458 7 C 0.006506 -0.011824 0.007526 0.000931 -0.000912 -0.000118 8 H -0.001624 0.001346 -0.001499 -0.000491 -0.000267 -0.000138 9 H -0.002474 0.001626 -0.001661 -0.000779 -0.000416 -0.000080 10 C 0.003270 0.001584 -0.007444 -0.000748 -0.000039 -0.000012 11 H -0.003246 0.006918 -0.008150 0.000095 0.000079 -0.000031 12 C 0.001621 -0.001745 0.001803 0.000678 0.000293 0.000010 13 H 0.003343 -0.002364 0.004904 0.000342 0.000097 0.000012 14 H -0.002364 0.005048 -0.011439 -0.000501 -0.000262 -0.000011 15 H 0.004904 -0.011439 0.019556 0.000328 0.000053 0.000006 16 O 0.000342 -0.000501 0.000328 -0.000137 0.000476 -0.000035 17 O 0.000097 -0.000262 0.000053 0.000476 -0.000893 0.000151 18 H 0.000012 -0.000011 0.000006 -0.000035 0.000151 0.000064 19 O 0.003798 -0.003389 0.010610 -0.000475 -0.000071 -0.000010 20 O -0.008778 0.004001 -0.010638 0.000195 0.000004 -0.000003 19 20 1 H -0.000184 0.000161 2 C -0.002669 0.001899 3 H -0.000457 0.000302 4 H -0.000129 0.000101 5 C 0.004585 -0.003108 6 H 0.000479 -0.000110 7 C -0.029418 0.015612 8 H 0.018310 -0.013472 9 H 0.007089 -0.007964 10 C -0.022045 0.032219 11 H 0.003290 0.001201 12 C 0.002183 -0.007371 13 H 0.003798 -0.008778 14 H -0.003389 0.004001 15 H 0.010610 -0.010638 16 O -0.000475 0.000195 17 O -0.000071 0.000004 18 H -0.000010 -0.000003 19 O 0.474405 -0.167570 20 O -0.167570 0.862318 Mulliken charges and spin densities: 1 2 1 H 0.230910 -0.000018 2 C -1.176147 0.000118 3 H 0.256121 -0.000212 4 H 0.268927 0.000074 5 C 0.800386 -0.000823 6 H 0.241200 -0.000582 7 C -0.525645 0.010389 8 H 0.223481 0.002589 9 H 0.336145 -0.001196 10 C 0.476395 -0.010642 11 H 0.371642 0.001207 12 C -1.031104 0.006530 13 H 0.293258 -0.002653 14 H 0.339680 -0.000439 15 H 0.167613 -0.001693 16 O -0.474332 0.000040 17 O -0.323989 -0.000024 18 H 0.171723 0.000005 19 O -0.264068 0.298331 20 O -0.382196 0.698999 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.420189 -0.000038 5 C 1.041586 -0.001405 7 C 0.033982 0.011782 10 C 0.848037 -0.009435 12 C -0.230554 0.001745 16 O -0.474332 0.000040 17 O -0.152266 -0.000019 19 O -0.264068 0.298331 20 O -0.382196 0.698999 Electronic spatial extent (au): = 1564.0094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1270 Y= 0.4572 Z= 0.3488 Tot= 3.1794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9695 YY= -54.8797 ZZ= -53.8384 XY= 6.2916 XZ= -3.1073 YZ= 0.0646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0736 YY= 1.0161 ZZ= 2.0575 XY= 6.2916 XZ= -3.1073 YZ= 0.0646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.5345 YYY= -1.8499 ZZZ= -5.1497 XYY= -5.7644 XXY= -8.6712 XXZ= -9.6942 XZZ= 1.9900 YZZ= -0.6472 YYZ= -1.4974 XYZ= 2.0348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1288.2816 YYYY= -401.6205 ZZZZ= -178.0278 XXXY= 2.3575 XXXZ= -60.7945 YYYX= -10.5486 YYYZ= 3.4371 ZZZX= -4.4764 ZZZY= 4.0539 XXYY= -300.2340 XXZZ= -246.0473 YYZZ= -92.3859 XXYZ= 7.8684 YYXZ= -1.1064 ZZXY= -8.6045 N-N= 4.947512993899D+02 E-N=-2.156426925786D+03 KE= 4.950171516283D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04422 0.01578 0.01475 2 C(13) 0.00058 0.65198 0.23264 0.21748 3 H(1) -0.00001 -0.03789 -0.01352 -0.01264 4 H(1) 0.00010 0.42789 0.15268 0.14273 5 C(13) -0.00097 -1.09608 -0.39111 -0.36561 6 H(1) 0.00001 0.04650 0.01659 0.01551 7 C(13) 0.00385 4.33095 1.54539 1.44465 8 H(1) -0.00024 -1.08351 -0.38662 -0.36142 9 H(1) -0.00017 -0.77659 -0.27711 -0.25904 10 C(13) -0.01010 -11.34933 -4.04972 -3.78573 11 H(1) -0.00033 -1.47408 -0.52599 -0.49170 12 C(13) 0.00371 4.17525 1.48983 1.39271 13 H(1) 0.00000 -0.00113 -0.00040 -0.00038 14 H(1) -0.00047 -2.08880 -0.74533 -0.69675 15 H(1) -0.00028 -1.26592 -0.45171 -0.42227 16 O(17) -0.00004 0.02374 0.00847 0.00792 17 O(17) -0.00010 0.06307 0.02251 0.02104 18 H(1) 0.00000 -0.00197 -0.00070 -0.00066 19 O(17) 0.04072 -24.68445 -8.80803 -8.23385 20 O(17) 0.03996 -24.22489 -8.64404 -8.08055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001527 -0.000625 -0.000902 2 Atom 0.002402 -0.000957 -0.001445 3 Atom 0.001712 -0.000711 -0.001001 4 Atom 0.001273 -0.000628 -0.000645 5 Atom 0.004247 -0.002140 -0.002107 6 Atom 0.002714 -0.001634 -0.001080 7 Atom 0.007487 0.004152 -0.011640 8 Atom 0.007472 -0.003460 -0.004012 9 Atom 0.011751 -0.005961 -0.005790 10 Atom 0.012074 -0.004386 -0.007688 11 Atom 0.007668 -0.000073 -0.007595 12 Atom -0.007879 -0.004731 0.012610 13 Atom -0.001661 -0.002224 0.003885 14 Atom 0.001633 -0.000219 -0.001414 15 Atom -0.004471 0.007257 -0.002787 16 Atom 0.002610 -0.001242 -0.001368 17 Atom 0.001061 -0.000472 -0.000589 18 Atom 0.001014 -0.000475 -0.000540 19 Atom -0.338630 0.769351 -0.430721 20 Atom -0.673983 1.408137 -0.734154 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001103 0.000805 0.000433 2 Atom 0.001263 0.000388 0.000129 3 Atom 0.000968 -0.000233 -0.000108 4 Atom 0.000254 0.000334 0.000029 5 Atom -0.000028 0.000602 0.000093 6 Atom -0.000653 0.001799 -0.000295 7 Atom 0.012251 0.006515 0.009941 8 Atom 0.004827 -0.003921 -0.001838 9 Atom 0.005679 0.005301 0.003378 10 Atom -0.009120 0.003894 -0.001659 11 Atom -0.010628 -0.004851 0.002322 12 Atom -0.007192 0.004357 -0.013145 13 Atom -0.005537 0.007054 -0.005546 14 Atom -0.004176 0.002352 -0.002271 15 Atom -0.003453 0.001697 -0.006158 16 Atom -0.001369 -0.000336 0.000742 17 Atom -0.000414 -0.000037 -0.000028 18 Atom -0.000309 -0.000102 0.000037 19 Atom 0.843055 -0.415774 -0.844061 20 Atom 1.553118 -0.774630 -1.502801 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.650 -0.232 -0.217 0.0005 -0.5905 0.8070 1 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 -0.4702 0.7121 0.5214 Bcc 0.0023 1.203 0.429 0.401 0.8826 0.3797 0.2773 Baa -0.0015 -0.199 -0.071 -0.066 -0.0904 -0.0278 0.9955 2 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 -0.3167 0.9485 -0.0023 Bcc 0.0029 0.384 0.137 0.128 0.9442 0.3154 0.0946 Baa -0.0011 -0.568 -0.203 -0.189 -0.2453 0.8263 0.5070 3 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 0.2359 -0.4564 0.8579 Bcc 0.0021 1.106 0.395 0.369 0.9403 0.3301 -0.0830 Baa -0.0007 -0.377 -0.134 -0.126 -0.1957 0.2971 0.9346 4 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.0702 0.9463 -0.3155 Bcc 0.0014 0.727 0.259 0.243 0.9781 0.1273 0.1644 Baa -0.0022 -0.302 -0.108 -0.101 -0.0720 -0.6626 0.7455 5 C(13) Bbb -0.0021 -0.276 -0.098 -0.092 -0.0598 0.7490 0.6599 Bcc 0.0043 0.578 0.206 0.193 0.9956 -0.0029 0.0935 Baa -0.0018 -0.966 -0.345 -0.322 -0.2927 0.3841 0.8757 6 H(1) Bbb -0.0017 -0.918 -0.327 -0.306 0.2614 0.9130 -0.3131 Bcc 0.0035 1.884 0.672 0.628 0.9198 -0.1373 0.3677 Baa -0.0165 -2.208 -0.788 -0.737 -0.0330 -0.4182 0.9077 7 C(13) Bbb -0.0057 -0.758 -0.271 -0.253 0.7247 -0.6355 -0.2664 Bcc 0.0221 2.967 1.059 0.990 0.6883 0.6490 0.3241 Baa -0.0056 -2.992 -1.067 -0.998 -0.0650 0.7294 0.6810 8 H(1) Bbb -0.0050 -2.652 -0.946 -0.885 0.4419 -0.5908 0.6750 Bcc 0.0106 5.643 2.014 1.882 0.8947 0.3448 -0.2839 Baa -0.0093 -4.944 -1.764 -1.649 -0.0301 0.7393 -0.6727 9 H(1) Bbb -0.0059 -3.148 -1.123 -1.050 -0.4013 0.6075 0.6855 Bcc 0.0152 8.092 2.887 2.699 0.9154 0.2906 0.2784 Baa -0.0085 -1.140 -0.407 -0.380 0.4100 0.6526 -0.6373 10 C(13) Bbb -0.0084 -1.122 -0.400 -0.374 0.1440 0.6436 0.7517 Bcc 0.0169 2.262 0.807 0.755 0.9007 -0.3999 0.1699 Baa -0.0092 -4.914 -1.753 -1.639 0.4151 0.2615 0.8714 11 H(1) Bbb -0.0071 -3.777 -1.348 -1.260 0.4253 0.7909 -0.4399 Bcc 0.0163 8.691 3.101 2.899 0.8042 -0.5532 -0.2171 Baa -0.0150 -2.018 -0.720 -0.673 0.5985 0.7560 0.2651 12 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.7632 -0.4374 -0.4756 Bcc 0.0215 2.886 1.030 0.963 0.2436 -0.4870 0.8388 Baa -0.0076 -4.079 -1.456 -1.361 0.7756 0.6038 -0.1841 13 H(1) Bbb -0.0051 -2.695 -0.961 -0.899 -0.3456 0.6503 0.6765 Bcc 0.0127 6.774 2.417 2.260 0.5282 -0.4611 0.7131 Baa -0.0037 -1.952 -0.697 -0.651 0.5148 0.8102 0.2804 14 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 -0.4779 -0.0003 0.8784 Bcc 0.0064 3.389 1.209 1.130 0.7117 -0.5862 0.3870 Baa -0.0057 -3.051 -1.089 -1.018 -0.1603 0.3880 0.9076 15 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 0.9576 0.2842 0.0477 Bcc 0.0111 5.938 2.119 1.981 -0.2394 0.8767 -0.4171 Baa -0.0022 0.157 0.056 0.052 0.1729 0.7581 -0.6287 16 O(17) Bbb -0.0009 0.068 0.024 0.023 0.2922 0.5701 0.7678 Bcc 0.0031 -0.225 -0.080 -0.075 0.9406 -0.3165 -0.1230 Baa -0.0006 0.045 0.016 0.015 0.1693 0.6193 0.7667 17 O(17) Bbb -0.0005 0.040 0.014 0.013 0.1775 0.7460 -0.6418 Bcc 0.0012 -0.084 -0.030 -0.028 0.9695 -0.2447 -0.0164 Baa -0.0006 -0.298 -0.106 -0.099 -0.0629 -0.5866 0.8074 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 0.1968 0.7858 0.5863 Bcc 0.0011 0.578 0.206 0.193 0.9784 -0.1958 -0.0660 Baa -0.8691 62.887 22.440 20.977 -0.1612 0.5163 0.8411 19 O(17) Bbb -0.7802 56.454 20.144 18.831 0.8896 -0.2931 0.3504 Bcc 1.6493 -119.341 -42.584 -39.808 0.4274 0.8047 -0.4120 Baa -1.5229 110.193 39.320 36.756 -0.5179 0.5914 0.6181 20 O(17) Bbb -1.4790 107.017 38.186 35.697 0.7413 -0.0504 0.6693 Bcc 3.0018 -217.210 -77.506 -72.453 0.4269 0.8048 -0.4123 --------------------------------------------------------------------------------- 1\1\GINC-NODE363\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,1.6517365 349,2.3271594097,1.1000343942\C,2.0483496056,1.6133826655,0.3781019675 \H,2.0984668146,2.099901516,-0.596871344\H,3.0548177818,1.3437288323,0 .6939586965\C,1.1584612403,0.3860798696,0.3145909314\H,1.1276353095,-0 .0963473583,1.2952325484\C,-0.2512219223,0.7240179504,-0.1446185499\H, -0.2039535683,1.240469687,-1.1055585357\H,-0.6858667028,1.4155408369,0 .5783094343\C,-1.1714709419,-0.4811097071,-0.2753564182\H,-0.854991605 1,-1.1121049219,-1.1033344191\C,-1.3352634008,-1.3051166226,0.98283934 48\H,-1.6162049566,-0.6759238826,1.8261858331\H,-0.3991109988,-1.81187 95905,1.2119962387\H,-2.1033861884,-2.0631860349,0.8387809888\O,1.6359 146494,-0.5734712694,-0.6271678883\O,2.8238942708,-1.1588269765,-0.106 5348153\H,3.4939610815,-0.7959748609,-0.6941304067\O,-2.4782067841,-0. 0138552039,-0.7427749243\O,-3.0710202193,0.7573776612,0.1199079238\\Ve rsion=EM64L-G09RevD.01\State=2-A\HF=-497.866239\S2=0.754618\S2-1=0.\S2 A=0.750014\RMSD=2.471e-09\RMSF=1.551e-05\Dipole=1.2315553,0.1730242,0. 1342156\Quadrupole=-2.2340955,0.6977849,1.5363106,4.6819878,-2.3327811 ,0.0601093\PG=C01 [X(C5H11O4)]\\@ The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 2 days 12 hours 28 minutes 3.4 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 05:38:35 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-rs-r020.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,1.6517365349,2.3271594097,1.1000343942 C,0,2.0483496056,1.6133826655,0.3781019675 H,0,2.0984668146,2.099901516,-0.596871344 H,0,3.0548177818,1.3437288323,0.6939586965 C,0,1.1584612403,0.3860798696,0.3145909314 H,0,1.1276353095,-0.0963473583,1.2952325484 C,0,-0.2512219223,0.7240179504,-0.1446185499 H,0,-0.2039535683,1.240469687,-1.1055585357 H,0,-0.6858667028,1.4155408369,0.5783094343 C,0,-1.1714709419,-0.4811097071,-0.2753564182 H,0,-0.8549916051,-1.1121049219,-1.1033344191 C,0,-1.3352634008,-1.3051166226,0.9828393448 H,0,-1.6162049566,-0.6759238826,1.8261858331 H,0,-0.3991109988,-1.8118795905,1.2119962387 H,0,-2.1033861884,-2.0631860349,0.8387809888 O,0,1.6359146494,-0.5734712694,-0.6271678883 O,0,2.8238942708,-1.1588269765,-0.1065348153 H,0,3.4939610815,-0.7959748609,-0.6941304067 O,0,-2.4782067841,-0.0138552039,-0.7427749243 O,0,-3.0710202193,0.7573776612,0.1199079238 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0908 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5173 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0933 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5206 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4267 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0908 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5219 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0881 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5129 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4644 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0888 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.423 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9622 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.3002 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4614 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 107.8432 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.122 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.1047 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.5066 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.7301 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6277 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.1224 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.0468 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.047 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.7414 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 105.0914 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.3134 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.0685 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.2369 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.497 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.9709 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.5423 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.4082 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.1697 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.3202 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.3948 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.6367 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 110.0376 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.9327 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 109.5979 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2161 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 109.1285 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.8277 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.0798 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.332 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.7013 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.6035 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -60.8381 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 61.6981 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 179.593 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 179.3535 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -58.1103 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 59.7846 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.344 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -179.1198 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -61.2249 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 55.4612 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -61.2468 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 177.8421 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 177.7592 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 61.0512 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -59.8598 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -66.4962 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 176.7958 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 55.8848 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 70.7366 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -49.932 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -167.257 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -68.5971 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) 57.2533 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -179.078 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 53.9707 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 179.821 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -56.5103 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) 170.7551 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) -63.3946 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 60.2741 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 52.0401 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -68.5312 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) 172.6421 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) 177.8973 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 57.326 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) -61.5007 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -70.7161 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 168.7126 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) 49.8859 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -64.8963 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 178.7942 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 61.8043 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -110.052 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.651737 2.327159 1.100034 2 6 0 2.048350 1.613383 0.378102 3 1 0 2.098467 2.099902 -0.596871 4 1 0 3.054818 1.343729 0.693959 5 6 0 1.158461 0.386080 0.314591 6 1 0 1.127635 -0.096347 1.295233 7 6 0 -0.251222 0.724018 -0.144619 8 1 0 -0.203954 1.240470 -1.105559 9 1 0 -0.685867 1.415541 0.578309 10 6 0 -1.171471 -0.481110 -0.275356 11 1 0 -0.854992 -1.112105 -1.103334 12 6 0 -1.335263 -1.305117 0.982839 13 1 0 -1.616205 -0.675924 1.826186 14 1 0 -0.399111 -1.811880 1.211996 15 1 0 -2.103386 -2.063186 0.838781 16 8 0 1.635915 -0.573471 -0.627168 17 8 0 2.823894 -1.158827 -0.106535 18 1 0 3.493961 -0.795975 -0.694130 19 8 0 -2.478207 -0.013855 -0.742775 20 8 0 -3.071020 0.757378 0.119908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089938 0.000000 3 H 1.769379 1.090773 0.000000 4 H 1.760872 1.088787 1.775569 0.000000 5 C 2.151286 1.517303 2.156747 2.158050 0.000000 6 H 2.487201 2.147561 3.057136 2.479795 1.093318 7 C 2.782171 2.520364 2.760186 3.466576 1.520619 8 H 3.080442 2.722716 2.509686 3.724046 2.145456 9 H 2.562740 2.748666 3.098695 3.743161 2.128587 10 C 4.212906 3.896300 4.178215 4.704373 2.555120 11 H 4.792396 4.248803 4.392768 4.954593 2.882544 12 C 4.704182 4.509122 5.087252 5.135431 3.086319 13 H 4.497249 4.557064 5.232131 5.213386 3.333398 14 H 4.620623 4.291604 4.981157 4.707000 2.839435 15 H 5.783108 5.564737 6.086704 6.183455 4.112582 16 O 3.375965 2.441926 2.713263 2.726595 1.426748 17 O 3.870641 2.919159 3.374313 2.637594 2.310357 18 H 4.045588 3.007404 3.216048 2.588044 2.805233 19 O 5.092419 4.939026 5.043332 5.875508 3.808323 20 O 5.072405 5.196860 5.388853 6.180553 4.250209 6 7 8 9 10 6 H 0.000000 7 C 2.155787 0.000000 8 H 3.053524 1.091953 0.000000 9 H 2.467504 1.090754 1.760199 0.000000 10 C 2.810815 1.521934 2.142233 2.135846 0.000000 11 H 3.273484 2.157550 2.440996 3.040645 1.088054 12 C 2.761265 2.561971 3.481562 2.826188 1.512902 13 H 2.854204 2.776164 3.776525 2.607096 2.156901 14 H 2.298028 2.879766 3.837445 3.301519 2.140025 15 H 3.810027 3.487993 4.278135 3.765468 2.147728 16 O 2.044901 2.340431 2.627614 3.286337 2.830851 17 O 2.443585 3.605953 3.990305 4.406223 4.055952 18 H 3.169628 4.079061 4.241574 4.897026 4.694760 19 O 4.142750 2.421097 2.622436 2.645925 1.464365 20 O 4.442853 2.832375 3.155189 2.516400 2.301819 11 12 13 14 15 11 H 0.000000 12 C 2.149427 0.000000 13 H 3.058069 1.089057 0.000000 14 H 2.461355 1.088900 1.774526 0.000000 15 H 2.496969 1.088777 1.771104 1.762668 0.000000 16 O 2.592581 3.457648 4.075012 3.009570 4.283763 17 O 3.811823 4.301945 4.866527 3.542988 5.097998 18 H 4.379586 5.137398 5.699141 4.452122 5.940197 19 O 1.992733 2.439553 2.789434 3.372931 2.615639 20 O 3.146755 2.830439 2.661245 3.864303 3.067356 16 17 18 19 20 16 O 0.000000 17 O 1.423023 0.000000 18 H 1.872519 0.962247 0.000000 19 O 4.153617 5.461505 6.023360 0.000000 20 O 4.948183 6.202671 6.795185 1.300173 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.641742 2.336354 1.107102 2 6 0 2.043922 1.629536 0.381412 3 1 0 2.092515 2.122372 -0.590460 4 1 0 3.051562 1.364212 0.697200 5 6 0 1.161809 0.397129 0.308917 6 1 0 1.132472 -0.091531 1.286514 7 6 0 -0.249241 0.729108 -0.150440 8 1 0 -0.203706 1.251771 -1.108100 9 1 0 -0.689314 1.413429 0.576047 10 6 0 -1.161748 -0.480899 -0.290073 11 1 0 -0.840053 -1.104783 -1.121423 12 6 0 -1.322348 -1.313669 0.962754 13 1 0 -1.608518 -0.691461 1.809518 14 1 0 -0.383408 -1.815995 1.190269 15 1 0 -2.085500 -2.075605 0.812801 16 8 0 1.646702 -0.553592 -0.637983 17 8 0 2.837502 -1.134740 -0.119082 18 1 0 3.506202 -0.764097 -0.703362 19 8 0 -2.470648 -0.018917 -0.756678 20 8 0 -3.069600 0.743263 0.109802 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0332955 0.8321208 0.7361075 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 494.7634820862 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 = 494.7512993899 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.25D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-rs-r020.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866238975 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.76640963D+02 **** Warning!!: The largest beta MO coefficient is 0.74680000D+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= 6.44D+01 1.51D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.96D+00 3.39D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.30D-01 8.41D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 9.39D-03 1.36D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-04 1.40D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.51D-06 9.64D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D-08 9.55D-06. 41 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.53D-10 1.01D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-12 9.20D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 8.35D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.29D-15 3.51D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.80D-15 6.65D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 3.83D-15 6.23D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.78D-15 5.38D-09. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.39D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 82.98 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 -- -19.36889 -19.32224 -19.31984 -19.31805 -10.35596 Alpha occ. eigenvalues -- -10.35495 -10.30126 -10.28793 -10.28659 -1.30405 Alpha occ. eigenvalues -- -1.24676 -1.03337 -0.98620 -0.89364 -0.85463 Alpha occ. eigenvalues -- -0.80581 -0.72020 -0.68047 -0.65097 -0.61425 Alpha occ. eigenvalues -- -0.60286 -0.59374 -0.57121 -0.55470 -0.54009 Alpha occ. eigenvalues -- -0.51747 -0.50090 -0.48744 -0.48111 -0.47555 Alpha occ. eigenvalues -- -0.44649 -0.44263 -0.43592 -0.40108 -0.36613 Alpha occ. eigenvalues -- -0.36361 -0.35918 Alpha virt. eigenvalues -- 0.02613 0.03686 0.03699 0.04047 0.05435 Alpha virt. eigenvalues -- 0.05462 0.05888 0.06335 0.06768 0.07920 Alpha virt. eigenvalues -- 0.08285 0.09448 0.10466 0.10909 0.11092 Alpha virt. eigenvalues -- 0.11662 0.11731 0.12282 0.12782 0.13402 Alpha virt. eigenvalues -- 0.13610 0.13869 0.14594 0.14700 0.15010 Alpha virt. eigenvalues -- 0.15662 0.15924 0.16237 0.17366 0.17615 Alpha virt. eigenvalues -- 0.17894 0.18493 0.19131 0.19760 0.19853 Alpha virt. eigenvalues -- 0.20954 0.22176 0.22628 0.22890 0.23433 Alpha virt. eigenvalues -- 0.24152 0.24272 0.24976 0.25198 0.25699 Alpha virt. eigenvalues -- 0.25816 0.26138 0.26965 0.27530 0.27968 Alpha virt. eigenvalues -- 0.28400 0.28556 0.28972 0.29566 0.30159 Alpha virt. eigenvalues -- 0.30828 0.31306 0.31635 0.31943 0.33077 Alpha virt. eigenvalues -- 0.33581 0.33642 0.34294 0.35178 0.35508 Alpha virt. eigenvalues -- 0.35940 0.36611 0.37343 0.37772 0.38208 Alpha virt. eigenvalues -- 0.38615 0.38991 0.39459 0.39801 0.40066 Alpha virt. eigenvalues -- 0.40558 0.41674 0.41702 0.42517 0.42930 Alpha virt. eigenvalues -- 0.42987 0.43665 0.44217 0.44526 0.44950 Alpha virt. eigenvalues -- 0.45030 0.45286 0.46056 0.46294 0.46804 Alpha virt. eigenvalues -- 0.47542 0.48050 0.48401 0.48838 0.49419 Alpha virt. eigenvalues -- 0.50197 0.50489 0.51534 0.52030 0.52945 Alpha virt. eigenvalues -- 0.53410 0.53739 0.54383 0.55114 0.55762 Alpha virt. eigenvalues -- 0.56264 0.56932 0.57718 0.58150 0.58848 Alpha virt. eigenvalues -- 0.59637 0.60301 0.60761 0.61155 0.61572 Alpha virt. eigenvalues -- 0.62282 0.62621 0.63335 0.64482 0.66020 Alpha virt. eigenvalues -- 0.66275 0.66759 0.67574 0.68597 0.68909 Alpha virt. eigenvalues -- 0.69105 0.70367 0.71057 0.72203 0.72659 Alpha virt. eigenvalues -- 0.73635 0.74318 0.75606 0.75746 0.76473 Alpha virt. eigenvalues -- 0.76905 0.78167 0.78572 0.79930 0.80107 Alpha virt. eigenvalues -- 0.80174 0.80949 0.81916 0.82153 0.82610 Alpha virt. eigenvalues -- 0.84036 0.84882 0.85072 0.85347 0.85850 Alpha virt. eigenvalues -- 0.86191 0.87696 0.87999 0.88334 0.88926 Alpha virt. eigenvalues -- 0.89892 0.90341 0.90927 0.91791 0.92267 Alpha virt. eigenvalues -- 0.93195 0.93403 0.94035 0.94076 0.95404 Alpha virt. eigenvalues -- 0.95758 0.96512 0.97023 0.97531 0.98006 Alpha virt. eigenvalues -- 0.98232 0.98945 0.99659 1.00290 1.00884 Alpha virt. eigenvalues -- 1.01177 1.01597 1.02844 1.03121 1.04131 Alpha virt. eigenvalues -- 1.04413 1.05310 1.06373 1.06732 1.07884 Alpha virt. eigenvalues -- 1.08481 1.09014 1.09407 1.10283 1.10671 Alpha virt. eigenvalues -- 1.11716 1.12486 1.13541 1.13796 1.14677 Alpha virt. eigenvalues -- 1.15292 1.15862 1.16844 1.17216 1.17392 Alpha virt. eigenvalues -- 1.18015 1.19904 1.20419 1.21050 1.22026 Alpha virt. eigenvalues -- 1.23251 1.23470 1.24054 1.24933 1.26286 Alpha virt. eigenvalues -- 1.26811 1.27320 1.28483 1.29052 1.29643 Alpha virt. eigenvalues -- 1.31026 1.31548 1.32262 1.33979 1.34293 Alpha virt. eigenvalues -- 1.34565 1.36329 1.37171 1.37846 1.39091 Alpha virt. eigenvalues -- 1.39547 1.40534 1.40916 1.41387 1.42423 Alpha virt. eigenvalues -- 1.42823 1.43140 1.43369 1.44433 1.45023 Alpha virt. eigenvalues -- 1.46612 1.46839 1.48376 1.49736 1.50363 Alpha virt. eigenvalues -- 1.51222 1.52419 1.52726 1.53525 1.53966 Alpha virt. eigenvalues -- 1.55037 1.56009 1.56687 1.57408 1.57704 Alpha virt. eigenvalues -- 1.58415 1.59240 1.60053 1.60507 1.61449 Alpha virt. eigenvalues -- 1.61932 1.63119 1.64071 1.64454 1.64852 Alpha virt. eigenvalues -- 1.65196 1.67282 1.67772 1.68463 1.68575 Alpha virt. eigenvalues -- 1.69417 1.70584 1.71906 1.72239 1.72990 Alpha virt. eigenvalues -- 1.73285 1.74569 1.74753 1.75972 1.76583 Alpha virt. eigenvalues -- 1.78087 1.78184 1.78701 1.80190 1.82008 Alpha virt. eigenvalues -- 1.82430 1.83577 1.84413 1.85154 1.85646 Alpha virt. eigenvalues -- 1.86333 1.86914 1.88296 1.88982 1.89617 Alpha virt. eigenvalues -- 1.91167 1.91765 1.92737 1.93626 1.95142 Alpha virt. eigenvalues -- 1.95534 1.96175 1.98140 1.99312 2.00165 Alpha virt. eigenvalues -- 2.01007 2.02472 2.03456 2.03931 2.05398 Alpha virt. eigenvalues -- 2.06962 2.07333 2.07810 2.08471 2.10294 Alpha virt. eigenvalues -- 2.11721 2.11802 2.12940 2.14446 2.14832 Alpha virt. eigenvalues -- 2.16150 2.16496 2.18518 2.19213 2.19396 Alpha virt. eigenvalues -- 2.20212 2.21421 2.22570 2.24275 2.24520 Alpha virt. eigenvalues -- 2.25675 2.26239 2.27535 2.28250 2.29929 Alpha virt. eigenvalues -- 2.32475 2.33093 2.33392 2.34323 2.35795 Alpha virt. eigenvalues -- 2.37315 2.38630 2.39810 2.40734 2.41915 Alpha virt. eigenvalues -- 2.42472 2.45932 2.46799 2.47752 2.48366 Alpha virt. eigenvalues -- 2.49056 2.51607 2.52128 2.53688 2.57205 Alpha virt. eigenvalues -- 2.57854 2.59959 2.60705 2.61549 2.63292 Alpha virt. eigenvalues -- 2.65545 2.66747 2.69414 2.70259 2.71085 Alpha virt. eigenvalues -- 2.73863 2.74919 2.75917 2.77982 2.79518 Alpha virt. eigenvalues -- 2.81583 2.82549 2.85197 2.88181 2.89986 Alpha virt. eigenvalues -- 2.92042 2.92148 2.93574 2.96276 2.97271 Alpha virt. eigenvalues -- 3.01309 3.02827 3.02895 3.08931 3.10858 Alpha virt. eigenvalues -- 3.11213 3.12712 3.15779 3.18017 3.19790 Alpha virt. eigenvalues -- 3.22394 3.23398 3.25731 3.26401 3.29997 Alpha virt. eigenvalues -- 3.30611 3.31864 3.32485 3.34816 3.36406 Alpha virt. eigenvalues -- 3.36720 3.38355 3.39561 3.40578 3.42452 Alpha virt. eigenvalues -- 3.44097 3.46108 3.46681 3.48385 3.49511 Alpha virt. eigenvalues -- 3.50235 3.50365 3.52121 3.53398 3.54961 Alpha virt. eigenvalues -- 3.56182 3.57343 3.58692 3.59762 3.62541 Alpha virt. eigenvalues -- 3.62956 3.63285 3.66355 3.67017 3.67497 Alpha virt. eigenvalues -- 3.69398 3.70438 3.72749 3.73129 3.73389 Alpha virt. eigenvalues -- 3.75812 3.77173 3.77628 3.78892 3.79989 Alpha virt. eigenvalues -- 3.81259 3.83537 3.84860 3.86256 3.87119 Alpha virt. eigenvalues -- 3.87574 3.89772 3.90924 3.91937 3.92152 Alpha virt. eigenvalues -- 3.94891 3.96535 3.97820 3.99593 4.01226 Alpha virt. eigenvalues -- 4.03082 4.03327 4.03905 4.04946 4.06750 Alpha virt. eigenvalues -- 4.07119 4.08037 4.09279 4.10651 4.11627 Alpha virt. eigenvalues -- 4.13912 4.14266 4.14964 4.17893 4.18934 Alpha virt. eigenvalues -- 4.20371 4.21192 4.22597 4.24450 4.25532 Alpha virt. eigenvalues -- 4.29268 4.31080 4.32147 4.32663 4.35316 Alpha virt. eigenvalues -- 4.36508 4.37598 4.38378 4.42671 4.43802 Alpha virt. eigenvalues -- 4.45719 4.46477 4.47963 4.49000 4.49663 Alpha virt. eigenvalues -- 4.51642 4.52900 4.53703 4.55304 4.57169 Alpha virt. eigenvalues -- 4.58056 4.59423 4.60143 4.62510 4.63335 Alpha virt. eigenvalues -- 4.64060 4.64993 4.66472 4.68482 4.70158 Alpha virt. eigenvalues -- 4.70787 4.73474 4.74653 4.77796 4.79628 Alpha virt. eigenvalues -- 4.82276 4.84538 4.85671 4.88508 4.89423 Alpha virt. eigenvalues -- 4.91095 4.92358 4.95399 4.96265 4.97401 Alpha virt. eigenvalues -- 4.99365 5.00739 5.02164 5.03669 5.06093 Alpha virt. eigenvalues -- 5.06380 5.09610 5.10866 5.12894 5.13853 Alpha virt. eigenvalues -- 5.14653 5.15874 5.17802 5.19128 5.20046 Alpha virt. eigenvalues -- 5.21579 5.22148 5.23139 5.25222 5.26441 Alpha virt. eigenvalues -- 5.29210 5.30267 5.33261 5.34101 5.35165 Alpha virt. eigenvalues -- 5.39204 5.40205 5.44373 5.45491 5.46436 Alpha virt. eigenvalues -- 5.51690 5.53983 5.54871 5.57422 5.60530 Alpha virt. eigenvalues -- 5.61912 5.64961 5.67274 5.69250 5.70126 Alpha virt. eigenvalues -- 5.73495 5.78599 5.82492 5.87672 5.88448 Alpha virt. eigenvalues -- 5.90890 5.92949 5.93400 5.94539 5.96410 Alpha virt. eigenvalues -- 6.00648 6.02407 6.04402 6.06872 6.09667 Alpha virt. eigenvalues -- 6.18826 6.20439 6.24521 6.26136 6.28410 Alpha virt. eigenvalues -- 6.29126 6.31511 6.35094 6.38070 6.42870 Alpha virt. eigenvalues -- 6.44164 6.47201 6.49386 6.53006 6.55993 Alpha virt. eigenvalues -- 6.57221 6.58910 6.61815 6.63159 6.64935 Alpha virt. eigenvalues -- 6.65553 6.69850 6.70888 6.72994 6.77337 Alpha virt. eigenvalues -- 6.78885 6.80390 6.82350 6.89442 6.92418 Alpha virt. eigenvalues -- 6.92636 6.93376 6.94379 6.99900 7.01962 Alpha virt. eigenvalues -- 7.02579 7.09305 7.11018 7.14352 7.19234 Alpha virt. eigenvalues -- 7.19534 7.25395 7.28935 7.30937 7.35975 Alpha virt. eigenvalues -- 7.38532 7.46157 7.48019 7.58354 7.75368 Alpha virt. eigenvalues -- 7.78676 7.86339 7.97360 8.21560 8.30708 Alpha virt. eigenvalues -- 8.38041 13.49433 15.05816 15.28018 15.59159 Alpha virt. eigenvalues -- 17.24526 17.59974 17.67269 18.20119 19.24289 Beta occ. eigenvalues -- -19.35987 -19.32223 -19.31984 -19.30132 -10.35630 Beta occ. eigenvalues -- -10.35497 -10.30103 -10.28792 -10.28639 -1.27551 Beta occ. eigenvalues -- -1.24676 -1.03311 -0.96044 -0.88582 -0.84665 Beta occ. eigenvalues -- -0.80481 -0.71514 -0.67509 -0.65077 -0.60869 Beta occ. eigenvalues -- -0.58763 -0.57650 -0.55819 -0.54980 -0.51984 Beta occ. eigenvalues -- -0.51269 -0.49136 -0.48179 -0.47719 -0.47212 Beta occ. eigenvalues -- -0.44453 -0.43616 -0.42501 -0.40094 -0.36462 Beta occ. eigenvalues -- -0.34476 Beta virt. eigenvalues -- -0.02782 0.02617 0.03702 0.03721 0.04057 Beta virt. eigenvalues -- 0.05448 0.05476 0.05908 0.06374 0.06816 Beta virt. eigenvalues -- 0.07967 0.08331 0.09463 0.10475 0.10913 Beta virt. eigenvalues -- 0.11109 0.11672 0.11823 0.12302 0.12819 Beta virt. eigenvalues -- 0.13440 0.13689 0.13905 0.14667 0.14736 Beta virt. eigenvalues -- 0.15039 0.15693 0.15940 0.16341 0.17618 Beta virt. eigenvalues -- 0.17700 0.18041 0.18534 0.19203 0.19789 Beta virt. eigenvalues -- 0.19953 0.21014 0.22232 0.22691 0.22904 Beta virt. eigenvalues -- 0.23581 0.24280 0.24719 0.25136 0.25382 Beta virt. eigenvalues -- 0.25715 0.25859 0.26143 0.27039 0.27842 Beta virt. eigenvalues -- 0.28106 0.28560 0.28669 0.28990 0.29860 Beta virt. eigenvalues -- 0.30242 0.30931 0.31350 0.31657 0.32099 Beta virt. eigenvalues -- 0.33105 0.33595 0.33676 0.34325 0.35205 Beta virt. eigenvalues -- 0.35546 0.35972 0.36639 0.37382 0.37808 Beta virt. eigenvalues -- 0.38292 0.38621 0.39006 0.39471 0.39853 Beta virt. eigenvalues -- 0.40125 0.40630 0.41706 0.41717 0.42527 Beta virt. eigenvalues -- 0.42953 0.43032 0.43699 0.44268 0.44559 Beta virt. eigenvalues -- 0.44972 0.45039 0.45325 0.46068 0.46327 Beta virt. eigenvalues -- 0.46819 0.47609 0.48055 0.48421 0.48841 Beta virt. eigenvalues -- 0.49428 0.50227 0.50546 0.51559 0.52096 Beta virt. eigenvalues -- 0.52956 0.53451 0.53744 0.54444 0.55132 Beta virt. eigenvalues -- 0.55768 0.56311 0.56939 0.57783 0.58174 Beta virt. eigenvalues -- 0.58912 0.59652 0.60314 0.60812 0.61205 Beta virt. eigenvalues -- 0.61627 0.62303 0.62711 0.63392 0.64506 Beta virt. eigenvalues -- 0.66177 0.66302 0.66801 0.67716 0.68662 Beta virt. eigenvalues -- 0.68932 0.69169 0.70406 0.71144 0.72271 Beta virt. eigenvalues -- 0.72697 0.73694 0.74401 0.75655 0.75769 Beta virt. eigenvalues -- 0.76640 0.76929 0.78204 0.78648 0.79967 Beta virt. eigenvalues -- 0.80150 0.80395 0.81022 0.82156 0.82270 Beta virt. eigenvalues -- 0.82700 0.84210 0.84989 0.85139 0.85431 Beta virt. eigenvalues -- 0.85901 0.86222 0.87754 0.88074 0.88488 Beta virt. eigenvalues -- 0.89103 0.89962 0.90376 0.91099 0.91859 Beta virt. eigenvalues -- 0.92313 0.93276 0.93444 0.94106 0.94171 Beta virt. eigenvalues -- 0.95502 0.95908 0.96572 0.97188 0.97612 Beta virt. eigenvalues -- 0.98111 0.98284 0.98967 0.99740 1.00374 Beta virt. eigenvalues -- 1.00983 1.01289 1.01722 1.02886 1.03157 Beta virt. eigenvalues -- 1.04248 1.04459 1.05328 1.06524 1.06823 Beta virt. eigenvalues -- 1.07975 1.08569 1.09027 1.09440 1.10322 Beta virt. eigenvalues -- 1.10686 1.11763 1.12520 1.13649 1.13827 Beta virt. eigenvalues -- 1.14699 1.15345 1.15906 1.16892 1.17226 Beta virt. eigenvalues -- 1.17404 1.18073 1.19907 1.20464 1.21070 Beta virt. eigenvalues -- 1.22040 1.23366 1.23533 1.24069 1.24953 Beta virt. eigenvalues -- 1.26336 1.26945 1.27353 1.28612 1.29213 Beta virt. eigenvalues -- 1.29660 1.31069 1.31588 1.32355 1.34087 Beta virt. eigenvalues -- 1.34338 1.34585 1.36428 1.37185 1.38022 Beta virt. eigenvalues -- 1.39119 1.39631 1.40633 1.41014 1.41463 Beta virt. eigenvalues -- 1.42523 1.42921 1.43309 1.43441 1.44484 Beta virt. eigenvalues -- 1.45084 1.46688 1.47028 1.48421 1.49783 Beta virt. eigenvalues -- 1.50410 1.51306 1.52486 1.52917 1.53579 Beta virt. eigenvalues -- 1.54026 1.55082 1.56022 1.56766 1.57435 Beta virt. eigenvalues -- 1.57753 1.58445 1.59280 1.60105 1.60629 Beta virt. eigenvalues -- 1.61509 1.61999 1.63306 1.64119 1.64502 Beta virt. eigenvalues -- 1.64962 1.65235 1.67360 1.67807 1.68545 Beta virt. eigenvalues -- 1.68620 1.69445 1.70622 1.72019 1.72377 Beta virt. eigenvalues -- 1.73072 1.73355 1.74597 1.74791 1.76026 Beta virt. eigenvalues -- 1.76697 1.78183 1.78242 1.78791 1.80297 Beta virt. eigenvalues -- 1.82088 1.82610 1.83634 1.84495 1.85218 Beta virt. eigenvalues -- 1.85797 1.86442 1.86993 1.88759 1.89117 Beta virt. eigenvalues -- 1.89670 1.91255 1.91800 1.92888 1.93707 Beta virt. eigenvalues -- 1.95236 1.95628 1.96352 1.98365 1.99569 Beta virt. eigenvalues -- 2.00307 2.01290 2.02668 2.03531 2.04166 Beta virt. eigenvalues -- 2.05596 2.07310 2.07441 2.08065 2.08830 Beta virt. eigenvalues -- 2.10399 2.11793 2.12175 2.13069 2.14627 Beta virt. eigenvalues -- 2.15020 2.16476 2.16948 2.18812 2.19309 Beta virt. eigenvalues -- 2.19958 2.20574 2.21615 2.23053 2.24587 Beta virt. eigenvalues -- 2.24819 2.26357 2.26750 2.27658 2.29029 Beta virt. eigenvalues -- 2.30496 2.32717 2.33302 2.33579 2.34559 Beta virt. eigenvalues -- 2.36233 2.37525 2.38755 2.39911 2.40903 Beta virt. eigenvalues -- 2.42338 2.42721 2.46055 2.46895 2.47925 Beta virt. eigenvalues -- 2.48436 2.49283 2.51818 2.52444 2.53849 Beta virt. eigenvalues -- 2.57411 2.58165 2.60153 2.61090 2.62074 Beta virt. eigenvalues -- 2.63578 2.65742 2.66805 2.69540 2.70512 Beta virt. eigenvalues -- 2.71492 2.73950 2.75250 2.76077 2.78263 Beta virt. eigenvalues -- 2.79675 2.81779 2.82782 2.85284 2.88290 Beta virt. eigenvalues -- 2.90269 2.92277 2.92390 2.93861 2.97019 Beta virt. eigenvalues -- 2.97429 3.01516 3.02928 3.03190 3.09246 Beta virt. eigenvalues -- 3.11058 3.11441 3.13032 3.16080 3.18068 Beta virt. eigenvalues -- 3.20255 3.22509 3.23508 3.25839 3.26981 Beta virt. eigenvalues -- 3.30072 3.31093 3.31947 3.32858 3.34937 Beta virt. eigenvalues -- 3.36638 3.36810 3.38483 3.39740 3.40663 Beta virt. eigenvalues -- 3.42569 3.44244 3.46131 3.46762 3.48503 Beta virt. eigenvalues -- 3.49587 3.50349 3.50433 3.52464 3.53500 Beta virt. eigenvalues -- 3.55047 3.56295 3.57353 3.58839 3.59847 Beta virt. eigenvalues -- 3.62591 3.63002 3.63325 3.66439 3.67056 Beta virt. eigenvalues -- 3.67572 3.69475 3.70481 3.72784 3.73172 Beta virt. eigenvalues -- 3.73460 3.75921 3.77209 3.77657 3.78948 Beta virt. eigenvalues -- 3.80031 3.81313 3.83581 3.84891 3.86360 Beta virt. eigenvalues -- 3.87165 3.87599 3.89830 3.90975 3.92003 Beta virt. eigenvalues -- 3.92228 3.94922 3.96592 3.97949 3.99673 Beta virt. eigenvalues -- 4.01265 4.03138 4.03396 4.03957 4.04978 Beta virt. eigenvalues -- 4.06816 4.07216 4.08073 4.09366 4.10724 Beta virt. eigenvalues -- 4.11687 4.13980 4.14388 4.15044 4.17961 Beta virt. eigenvalues -- 4.19005 4.20478 4.21374 4.22688 4.24526 Beta virt. eigenvalues -- 4.25735 4.29377 4.31562 4.32241 4.32693 Beta virt. eigenvalues -- 4.35433 4.36797 4.37660 4.38658 4.42732 Beta virt. eigenvalues -- 4.43940 4.46223 4.46558 4.48223 4.49491 Beta virt. eigenvalues -- 4.50016 4.51730 4.53260 4.53779 4.55646 Beta virt. eigenvalues -- 4.57502 4.58563 4.59533 4.60978 4.62663 Beta virt. eigenvalues -- 4.63552 4.64344 4.65177 4.66716 4.69038 Beta virt. eigenvalues -- 4.70356 4.71099 4.73713 4.74932 4.78092 Beta virt. eigenvalues -- 4.79886 4.82462 4.85010 4.85787 4.88711 Beta virt. eigenvalues -- 4.89599 4.91124 4.92668 4.95613 4.96320 Beta virt. eigenvalues -- 4.97426 4.99615 5.00806 5.02190 5.03766 Beta virt. eigenvalues -- 5.06141 5.06425 5.09766 5.10908 5.12913 Beta virt. eigenvalues -- 5.13945 5.14689 5.16011 5.17855 5.19215 Beta virt. eigenvalues -- 5.20063 5.21662 5.22184 5.23188 5.25276 Beta virt. eigenvalues -- 5.26479 5.29255 5.30322 5.33299 5.34138 Beta virt. eigenvalues -- 5.35200 5.39246 5.40263 5.44418 5.45569 Beta virt. eigenvalues -- 5.46487 5.51757 5.54018 5.54917 5.57498 Beta virt. eigenvalues -- 5.60651 5.62000 5.65164 5.67438 5.69303 Beta virt. eigenvalues -- 5.70239 5.73879 5.78868 5.82698 5.87842 Beta virt. eigenvalues -- 5.88493 5.91165 5.93052 5.94366 5.95670 Beta virt. eigenvalues -- 5.96500 6.01362 6.02816 6.05393 6.07516 Beta virt. eigenvalues -- 6.09742 6.18878 6.21377 6.26523 6.28230 Beta virt. eigenvalues -- 6.29132 6.31199 6.32538 6.36282 6.38614 Beta virt. eigenvalues -- 6.42959 6.44540 6.48257 6.50489 6.54157 Beta virt. eigenvalues -- 6.56376 6.58710 6.59053 6.63005 6.64466 Beta virt. eigenvalues -- 6.65751 6.66499 6.69990 6.72811 6.73202 Beta virt. eigenvalues -- 6.77408 6.80454 6.85129 6.87380 6.89532 Beta virt. eigenvalues -- 6.92598 6.93517 6.94730 6.97221 7.00836 Beta virt. eigenvalues -- 7.02867 7.03712 7.09443 7.11272 7.18150 Beta virt. eigenvalues -- 7.19808 7.20977 7.26600 7.31018 7.31709 Beta virt. eigenvalues -- 7.36036 7.39785 7.46298 7.50975 7.58376 Beta virt. eigenvalues -- 7.75583 7.79479 7.86389 7.98639 8.21577 Beta virt. eigenvalues -- 8.31744 8.38044 13.52289 15.05830 15.29350 Beta virt. eigenvalues -- 15.59214 17.24520 17.59969 17.67295 18.20133 Beta virt. eigenvalues -- 19.24325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.363466 0.418986 0.007032 0.000688 0.023373 -0.008582 2 C 0.418986 6.266737 0.392990 0.452988 -0.340761 -0.115773 3 H 0.007032 0.392990 0.415538 -0.012494 -0.035735 -0.012244 4 H 0.000688 0.452988 -0.012494 0.374045 -0.062887 -0.017856 5 C 0.023373 -0.340761 -0.035735 -0.062887 5.666813 0.444639 6 H -0.008582 -0.115773 -0.012244 -0.017856 0.444639 0.629513 7 C -0.011847 0.086839 -0.008847 0.006579 -0.255392 -0.103262 8 H -0.002883 -0.055951 -0.031756 -0.001233 -0.004468 0.039574 9 H -0.017287 0.001139 -0.005433 0.000466 -0.051999 -0.031825 10 C 0.002051 -0.000354 0.005444 -0.001831 0.049203 0.001886 11 H 0.000211 0.008480 0.001750 0.000548 -0.010303 -0.008895 12 C 0.001993 0.000289 0.000586 0.000210 -0.039941 -0.000402 13 H 0.000808 0.003384 0.000245 0.000280 0.003000 0.009675 14 H -0.000141 -0.001810 -0.000397 -0.000280 -0.012667 -0.017849 15 H -0.000064 -0.001112 -0.000161 0.000054 -0.004785 0.002077 16 O -0.004797 0.060809 0.024290 -0.003239 -0.107576 -0.020845 17 O -0.002613 -0.012727 0.000768 -0.010370 -0.027969 -0.038781 18 H -0.002078 0.011015 0.002052 0.005572 -0.028311 0.011255 19 O -0.000036 -0.004964 -0.000538 -0.000635 0.005239 -0.001339 20 O 0.000809 0.005942 0.000788 0.000468 -0.009861 -0.002167 7 8 9 10 11 12 1 H -0.011847 -0.002883 -0.017287 0.002051 0.000211 0.001993 2 C 0.086839 -0.055951 0.001139 -0.000354 0.008480 0.000289 3 H -0.008847 -0.031756 -0.005433 0.005444 0.001750 0.000586 4 H 0.006579 -0.001233 0.000466 -0.001831 0.000548 0.000210 5 C -0.255392 -0.004468 -0.051999 0.049203 -0.010303 -0.039941 6 H -0.103262 0.039574 -0.031825 0.001886 -0.008895 -0.000402 7 C 6.050597 0.422208 0.302319 -0.174505 -0.079471 0.095658 8 H 0.422208 0.609227 -0.068589 -0.094811 -0.031364 0.029820 9 H 0.302319 -0.068589 0.675727 -0.033819 0.004791 -0.091886 10 C -0.174505 -0.094811 -0.033819 6.245079 0.266149 -0.231613 11 H -0.079471 -0.031364 0.004791 0.266149 0.645022 -0.088918 12 C 0.095658 0.029820 -0.091886 -0.231613 -0.088918 6.122904 13 H -0.008928 0.000611 -0.037812 -0.035997 0.007890 0.368608 14 H 0.004241 0.003114 0.012496 0.021791 -0.002959 0.317667 15 H 0.019317 0.003468 -0.007191 -0.066487 -0.034796 0.489157 16 O 0.059610 -0.015538 0.000549 -0.024080 -0.036910 0.009006 17 O 0.001146 -0.005318 0.004218 -0.013328 0.003713 -0.002424 18 H -0.000508 -0.000674 0.000968 0.001662 0.000302 0.000187 19 O 0.101416 -0.013378 0.037650 -0.327958 -0.010904 0.044566 20 O 0.018476 -0.005539 -0.030627 -0.064877 -0.005977 0.005638 13 14 15 16 17 18 1 H 0.000808 -0.000141 -0.000064 -0.004797 -0.002613 -0.002078 2 C 0.003384 -0.001810 -0.001112 0.060809 -0.012727 0.011015 3 H 0.000245 -0.000397 -0.000161 0.024290 0.000768 0.002052 4 H 0.000280 -0.000280 0.000054 -0.003239 -0.010370 0.005572 5 C 0.003000 -0.012667 -0.004785 -0.107576 -0.027969 -0.028311 6 H 0.009675 -0.017849 0.002077 -0.020845 -0.038781 0.011255 7 C -0.008928 0.004241 0.019317 0.059610 0.001146 -0.000508 8 H 0.000611 0.003114 0.003468 -0.015538 -0.005318 -0.000674 9 H -0.037812 0.012496 -0.007191 0.000549 0.004218 0.000968 10 C -0.035997 0.021791 -0.066487 -0.024080 -0.013328 0.001662 11 H 0.007890 -0.002959 -0.034796 -0.036910 0.003713 0.000302 12 C 0.368608 0.317667 0.489157 0.009006 -0.002424 0.000187 13 H 0.413831 -0.043632 -0.003775 -0.004448 -0.000568 -0.000085 14 H -0.043632 0.387318 -0.020239 0.014452 0.003116 -0.000290 15 H -0.003775 -0.020239 0.452782 0.001770 0.000609 -0.000015 16 O -0.004448 0.014452 0.001770 8.697592 -0.233481 0.047268 17 O -0.000568 0.003116 0.000609 -0.233481 8.496357 0.161776 18 H -0.000085 -0.000290 -0.000015 0.047268 0.161776 0.618030 19 O 0.008789 -0.001662 0.000940 0.011719 -0.000228 0.000120 20 O 0.024867 -0.001949 0.000838 -0.001819 0.000092 0.000030 19 20 1 H -0.000036 0.000809 2 C -0.004964 0.005942 3 H -0.000538 0.000788 4 H -0.000635 0.000468 5 C 0.005239 -0.009861 6 H -0.001339 -0.002167 7 C 0.101416 0.018476 8 H -0.013378 -0.005539 9 H 0.037650 -0.030627 10 C -0.327958 -0.064877 11 H -0.010904 -0.005977 12 C 0.044566 0.005638 13 H 0.008789 0.024867 14 H -0.001662 -0.001949 15 H 0.000940 0.000838 16 O 0.011719 -0.001819 17 O -0.000228 0.000092 18 H 0.000120 0.000030 19 O 8.696420 -0.281147 20 O -0.281147 8.728212 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000990 -0.001650 -0.000902 -0.001379 0.000392 0.000602 2 C -0.001650 0.020754 0.006945 0.005793 -0.004912 -0.012472 3 H -0.000902 0.006945 0.004762 0.002262 -0.004032 -0.002875 4 H -0.001379 0.005793 0.002262 0.004635 -0.003609 -0.005161 5 C 0.000392 -0.004912 -0.004032 -0.003609 0.011411 -0.005855 6 H 0.000602 -0.012472 -0.002875 -0.005161 -0.005855 0.016035 7 C 0.001760 0.013507 0.001090 0.000610 -0.006718 -0.009175 8 H -0.000035 -0.012048 -0.003575 -0.001434 0.003375 0.006766 9 H -0.000230 -0.017431 -0.004200 -0.002097 0.030258 0.013959 10 C 0.000235 0.001424 0.000239 -0.000033 -0.010907 0.001922 11 H -0.000138 -0.002541 -0.000230 -0.000225 0.000230 0.001815 12 C 0.000233 0.002078 -0.000003 0.000144 -0.008407 -0.006321 13 H 0.000216 0.001744 0.000163 0.000162 -0.006576 -0.003769 14 H -0.000183 -0.001975 -0.000091 -0.000129 0.007504 0.005446 15 H 0.000116 0.001097 0.000052 0.000090 -0.004966 -0.002039 16 O -0.000005 0.000068 0.000033 -0.000048 -0.000031 0.000144 17 O -0.000004 -0.000025 0.000132 0.000297 0.000799 0.000483 18 H -0.000014 0.000531 0.000174 0.000224 -0.000256 -0.000458 19 O -0.000184 -0.002669 -0.000457 -0.000129 0.004585 0.000479 20 O 0.000161 0.001899 0.000302 0.000101 -0.003108 -0.000110 7 8 9 10 11 12 1 H 0.001760 -0.000035 -0.000230 0.000235 -0.000138 0.000233 2 C 0.013507 -0.012048 -0.017431 0.001424 -0.002541 0.002078 3 H 0.001090 -0.003575 -0.004200 0.000239 -0.000230 -0.000003 4 H 0.000610 -0.001434 -0.002097 -0.000033 -0.000225 0.000144 5 C -0.006718 0.003375 0.030258 -0.010907 0.000230 -0.008407 6 H -0.009175 0.006766 0.013959 0.001922 0.001815 -0.006321 7 C 0.111031 -0.047525 -0.054641 0.017412 -0.016034 0.010770 8 H -0.047525 0.033669 0.017555 -0.000830 0.007358 -0.002853 9 H -0.054641 0.017555 0.026263 -0.012132 0.005912 0.000246 10 C 0.017412 -0.000830 -0.012132 -0.021273 -0.001683 0.008200 11 H -0.016034 0.007358 0.005912 -0.001683 0.013262 -0.006677 12 C 0.010770 -0.002853 0.000246 0.008200 -0.006677 0.011644 13 H 0.006506 -0.001624 -0.002474 0.003270 -0.003246 0.001621 14 H -0.011824 0.001346 0.001626 0.001584 0.006918 -0.001745 15 H 0.007526 -0.001499 -0.001661 -0.007444 -0.008150 0.001803 16 O 0.000931 -0.000491 -0.000779 -0.000748 0.000095 0.000678 17 O -0.000912 -0.000267 -0.000416 -0.000039 0.000079 0.000293 18 H -0.000118 -0.000138 -0.000080 -0.000012 -0.000031 0.000010 19 O -0.029418 0.018310 0.007089 -0.022045 0.003290 0.002183 20 O 0.015612 -0.013472 -0.007964 0.032219 0.001201 -0.007371 13 14 15 16 17 18 1 H 0.000216 -0.000183 0.000116 -0.000005 -0.000004 -0.000014 2 C 0.001744 -0.001975 0.001097 0.000068 -0.000025 0.000531 3 H 0.000163 -0.000091 0.000052 0.000033 0.000132 0.000174 4 H 0.000162 -0.000129 0.000090 -0.000048 0.000297 0.000224 5 C -0.006576 0.007504 -0.004966 -0.000031 0.000799 -0.000256 6 H -0.003769 0.005446 -0.002039 0.000144 0.000483 -0.000458 7 C 0.006506 -0.011824 0.007526 0.000931 -0.000912 -0.000118 8 H -0.001624 0.001346 -0.001499 -0.000491 -0.000267 -0.000138 9 H -0.002474 0.001626 -0.001661 -0.000779 -0.000416 -0.000080 10 C 0.003270 0.001584 -0.007444 -0.000748 -0.000039 -0.000012 11 H -0.003246 0.006918 -0.008150 0.000095 0.000079 -0.000031 12 C 0.001621 -0.001745 0.001803 0.000678 0.000293 0.000010 13 H 0.003343 -0.002364 0.004904 0.000342 0.000097 0.000012 14 H -0.002364 0.005048 -0.011439 -0.000501 -0.000262 -0.000011 15 H 0.004904 -0.011439 0.019556 0.000328 0.000053 0.000006 16 O 0.000342 -0.000501 0.000328 -0.000137 0.000476 -0.000035 17 O 0.000097 -0.000262 0.000053 0.000476 -0.000893 0.000151 18 H 0.000012 -0.000011 0.000006 -0.000035 0.000151 0.000064 19 O 0.003798 -0.003389 0.010610 -0.000475 -0.000071 -0.000010 20 O -0.008778 0.004001 -0.010638 0.000195 0.000004 -0.000003 19 20 1 H -0.000184 0.000161 2 C -0.002669 0.001899 3 H -0.000457 0.000302 4 H -0.000129 0.000101 5 C 0.004585 -0.003108 6 H 0.000479 -0.000110 7 C -0.029418 0.015612 8 H 0.018310 -0.013472 9 H 0.007089 -0.007964 10 C -0.022045 0.032219 11 H 0.003290 0.001201 12 C 0.002183 -0.007371 13 H 0.003798 -0.008778 14 H -0.003389 0.004001 15 H 0.010610 -0.010638 16 O -0.000475 0.000195 17 O -0.000071 0.000004 18 H -0.000010 -0.000003 19 O 0.474404 -0.167570 20 O -0.167570 0.862318 Mulliken charges and spin densities: 1 2 1 H 0.230910 -0.000018 2 C -1.176147 0.000118 3 H 0.256121 -0.000212 4 H 0.268927 0.000074 5 C 0.800386 -0.000823 6 H 0.241200 -0.000582 7 C -0.525644 0.010389 8 H 0.223481 0.002589 9 H 0.336145 -0.001196 10 C 0.476395 -0.010642 11 H 0.371642 0.001207 12 C -1.031104 0.006530 13 H 0.293258 -0.002653 14 H 0.339680 -0.000439 15 H 0.167612 -0.001693 16 O -0.474332 0.000040 17 O -0.323989 -0.000024 18 H 0.171724 0.000005 19 O -0.264068 0.298331 20 O -0.382196 0.698999 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.420189 -0.000038 5 C 1.041586 -0.001405 7 C 0.033982 0.011782 10 C 0.848037 -0.009435 12 C -0.230554 0.001745 16 O -0.474332 0.000040 17 O -0.152266 -0.000019 19 O -0.264068 0.298331 20 O -0.382196 0.698999 APT charges: 1 1 H 0.009243 2 C -0.025253 3 H -0.005034 4 H -0.003829 5 C 0.472391 6 H -0.042258 7 C -0.018776 8 H -0.011098 9 H 0.014620 10 C 0.432517 11 H -0.010859 12 C -0.031287 13 H 0.014716 14 H 0.025836 15 H 0.003246 16 O -0.330516 17 O -0.306860 18 H 0.246755 19 O -0.305671 20 O -0.127883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.024873 5 C 0.430133 7 C -0.015254 10 C 0.421657 12 C 0.012512 16 O -0.330516 17 O -0.060105 19 O -0.305671 20 O -0.127883 Electronic spatial extent (au): = 1564.0094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1270 Y= 0.4572 Z= 0.3488 Tot= 3.1794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.9695 YY= -54.8797 ZZ= -53.8384 XY= 6.2916 XZ= -3.1073 YZ= 0.0646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0736 YY= 1.0161 ZZ= 2.0575 XY= 6.2916 XZ= -3.1073 YZ= 0.0646 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.5345 YYY= -1.8499 ZZZ= -5.1497 XYY= -5.7644 XXY= -8.6712 XXZ= -9.6942 XZZ= 1.9900 YZZ= -0.6472 YYZ= -1.4974 XYZ= 2.0348 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1288.2816 YYYY= -401.6205 ZZZZ= -178.0278 XXXY= 2.3575 XXXZ= -60.7945 YYYX= -10.5486 YYYZ= 3.4371 ZZZX= -4.4764 ZZZY= 4.0539 XXYY= -300.2340 XXZZ= -246.0473 YYZZ= -92.3859 XXYZ= 7.8684 YYXZ= -1.1064 ZZXY= -8.6045 N-N= 4.947512993899D+02 E-N=-2.156426926529D+03 KE= 4.950171521079D+02 Exact polarizability: 97.281 -3.669 80.331 -1.667 0.682 71.321 Approx polarizability: 92.585 -7.324 85.188 -1.931 2.991 84.243 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.04422 0.01578 0.01475 2 C(13) 0.00058 0.65198 0.23264 0.21748 3 H(1) -0.00001 -0.03789 -0.01352 -0.01264 4 H(1) 0.00010 0.42789 0.15268 0.14273 5 C(13) -0.00097 -1.09608 -0.39111 -0.36561 6 H(1) 0.00001 0.04650 0.01659 0.01551 7 C(13) 0.00385 4.33096 1.54540 1.44465 8 H(1) -0.00024 -1.08352 -0.38663 -0.36142 9 H(1) -0.00017 -0.77661 -0.27711 -0.25905 10 C(13) -0.01010 -11.34932 -4.04972 -3.78573 11 H(1) -0.00033 -1.47408 -0.52599 -0.49170 12 C(13) 0.00371 4.17524 1.48983 1.39271 13 H(1) 0.00000 -0.00113 -0.00040 -0.00038 14 H(1) -0.00047 -2.08879 -0.74533 -0.69675 15 H(1) -0.00028 -1.26592 -0.45171 -0.42226 16 O(17) -0.00004 0.02374 0.00847 0.00792 17 O(17) -0.00010 0.06307 0.02251 0.02104 18 H(1) 0.00000 -0.00197 -0.00070 -0.00066 19 O(17) 0.04072 -24.68445 -8.80803 -8.23385 20 O(17) 0.03996 -24.22489 -8.64404 -8.08055 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001527 -0.000625 -0.000902 2 Atom 0.002402 -0.000957 -0.001445 3 Atom 0.001712 -0.000711 -0.001001 4 Atom 0.001273 -0.000628 -0.000645 5 Atom 0.004247 -0.002140 -0.002107 6 Atom 0.002714 -0.001634 -0.001080 7 Atom 0.007487 0.004152 -0.011640 8 Atom 0.007472 -0.003460 -0.004012 9 Atom 0.011751 -0.005961 -0.005790 10 Atom 0.012074 -0.004386 -0.007688 11 Atom 0.007668 -0.000073 -0.007595 12 Atom -0.007879 -0.004731 0.012610 13 Atom -0.001661 -0.002224 0.003885 14 Atom 0.001633 -0.000219 -0.001414 15 Atom -0.004471 0.007257 -0.002787 16 Atom 0.002610 -0.001242 -0.001368 17 Atom 0.001061 -0.000472 -0.000589 18 Atom 0.001014 -0.000475 -0.000540 19 Atom -0.338630 0.769351 -0.430721 20 Atom -0.673983 1.408137 -0.734154 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001103 0.000805 0.000433 2 Atom 0.001263 0.000388 0.000129 3 Atom 0.000968 -0.000233 -0.000108 4 Atom 0.000254 0.000334 0.000029 5 Atom -0.000028 0.000602 0.000093 6 Atom -0.000653 0.001799 -0.000295 7 Atom 0.012251 0.006515 0.009941 8 Atom 0.004827 -0.003921 -0.001838 9 Atom 0.005679 0.005301 0.003378 10 Atom -0.009120 0.003894 -0.001659 11 Atom -0.010628 -0.004851 0.002322 12 Atom -0.007192 0.004357 -0.013144 13 Atom -0.005537 0.007054 -0.005546 14 Atom -0.004176 0.002352 -0.002271 15 Atom -0.003453 0.001697 -0.006158 16 Atom -0.001369 -0.000336 0.000742 17 Atom -0.000414 -0.000037 -0.000028 18 Atom -0.000309 -0.000102 0.000037 19 Atom 0.843055 -0.415774 -0.844060 20 Atom 1.553118 -0.774630 -1.502802 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.650 -0.232 -0.217 0.0005 -0.5905 0.8070 1 H(1) Bbb -0.0010 -0.553 -0.197 -0.184 -0.4702 0.7121 0.5214 Bcc 0.0023 1.203 0.429 0.401 0.8826 0.3797 0.2773 Baa -0.0015 -0.199 -0.071 -0.066 -0.0904 -0.0278 0.9955 2 C(13) Bbb -0.0014 -0.185 -0.066 -0.062 -0.3167 0.9485 -0.0023 Bcc 0.0029 0.384 0.137 0.128 0.9442 0.3154 0.0946 Baa -0.0011 -0.568 -0.203 -0.189 -0.2453 0.8263 0.5070 3 H(1) Bbb -0.0010 -0.538 -0.192 -0.179 0.2359 -0.4564 0.8579 Bcc 0.0021 1.106 0.395 0.369 0.9403 0.3301 -0.0830 Baa -0.0007 -0.377 -0.134 -0.126 -0.1957 0.2971 0.9346 4 H(1) Bbb -0.0007 -0.350 -0.125 -0.117 -0.0702 0.9463 -0.3155 Bcc 0.0014 0.727 0.259 0.243 0.9781 0.1273 0.1644 Baa -0.0022 -0.302 -0.108 -0.101 -0.0720 -0.6626 0.7455 5 C(13) Bbb -0.0021 -0.276 -0.098 -0.092 -0.0598 0.7490 0.6599 Bcc 0.0043 0.578 0.206 0.193 0.9956 -0.0029 0.0935 Baa -0.0018 -0.966 -0.345 -0.322 -0.2927 0.3841 0.8757 6 H(1) Bbb -0.0017 -0.918 -0.327 -0.306 0.2614 0.9130 -0.3131 Bcc 0.0035 1.884 0.672 0.628 0.9198 -0.1373 0.3677 Baa -0.0165 -2.208 -0.788 -0.737 -0.0330 -0.4182 0.9077 7 C(13) Bbb -0.0057 -0.758 -0.271 -0.253 0.7247 -0.6355 -0.2664 Bcc 0.0221 2.967 1.059 0.990 0.6883 0.6490 0.3241 Baa -0.0056 -2.992 -1.067 -0.998 -0.0650 0.7294 0.6810 8 H(1) Bbb -0.0050 -2.652 -0.946 -0.885 0.4419 -0.5908 0.6750 Bcc 0.0106 5.643 2.014 1.882 0.8947 0.3448 -0.2839 Baa -0.0093 -4.944 -1.764 -1.649 -0.0301 0.7393 -0.6727 9 H(1) Bbb -0.0059 -3.148 -1.123 -1.050 -0.4013 0.6075 0.6855 Bcc 0.0152 8.092 2.887 2.699 0.9154 0.2906 0.2784 Baa -0.0085 -1.140 -0.407 -0.380 0.4100 0.6526 -0.6372 10 C(13) Bbb -0.0084 -1.122 -0.400 -0.374 0.1439 0.6436 0.7517 Bcc 0.0169 2.262 0.807 0.755 0.9007 -0.3999 0.1699 Baa -0.0092 -4.914 -1.753 -1.639 0.4151 0.2615 0.8714 11 H(1) Bbb -0.0071 -3.777 -1.348 -1.260 0.4253 0.7909 -0.4399 Bcc 0.0163 8.691 3.101 2.899 0.8042 -0.5532 -0.2171 Baa -0.0150 -2.018 -0.720 -0.673 0.5985 0.7560 0.2651 12 C(13) Bbb -0.0065 -0.868 -0.310 -0.290 0.7632 -0.4374 -0.4756 Bcc 0.0215 2.886 1.030 0.963 0.2436 -0.4870 0.8388 Baa -0.0076 -4.079 -1.456 -1.361 0.7756 0.6038 -0.1841 13 H(1) Bbb -0.0051 -2.695 -0.961 -0.899 -0.3456 0.6503 0.6765 Bcc 0.0127 6.774 2.417 2.260 0.5282 -0.4611 0.7131 Baa -0.0037 -1.952 -0.697 -0.651 0.5148 0.8102 0.2804 14 H(1) Bbb -0.0027 -1.437 -0.513 -0.479 -0.4779 -0.0003 0.8784 Bcc 0.0064 3.389 1.209 1.130 0.7117 -0.5862 0.3870 Baa -0.0057 -3.051 -1.089 -1.018 -0.1603 0.3880 0.9076 15 H(1) Bbb -0.0054 -2.887 -1.030 -0.963 0.9576 0.2842 0.0476 Bcc 0.0111 5.938 2.119 1.981 -0.2394 0.8767 -0.4171 Baa -0.0022 0.157 0.056 0.052 0.1729 0.7581 -0.6287 16 O(17) Bbb -0.0009 0.068 0.024 0.023 0.2922 0.5701 0.7678 Bcc 0.0031 -0.225 -0.080 -0.075 0.9406 -0.3165 -0.1230 Baa -0.0006 0.045 0.016 0.015 0.1693 0.6193 0.7667 17 O(17) Bbb -0.0005 0.040 0.014 0.013 0.1775 0.7460 -0.6418 Bcc 0.0012 -0.084 -0.030 -0.028 0.9695 -0.2447 -0.0164 Baa -0.0006 -0.298 -0.106 -0.099 -0.0629 -0.5866 0.8074 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 0.1968 0.7858 0.5863 Bcc 0.0011 0.578 0.206 0.193 0.9784 -0.1958 -0.0660 Baa -0.8691 62.887 22.440 20.977 -0.1612 0.5163 0.8411 19 O(17) Bbb -0.7802 56.454 20.144 18.831 0.8896 -0.2931 0.3504 Bcc 1.6493 -119.341 -42.584 -39.808 0.4274 0.8047 -0.4120 Baa -1.5229 110.193 39.320 36.756 -0.5179 0.5914 0.6181 20 O(17) Bbb -1.4790 107.017 38.186 35.697 0.7413 -0.0504 0.6693 Bcc 3.0018 -217.210 -77.506 -72.453 0.4269 0.8048 -0.4123 --------------------------------------------------------------------------------- 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 --- -9.8508 -5.6390 -0.0014 -0.0012 -0.0010 5.1048 Low frequencies --- 43.3368 94.0174 105.1949 Diagonal vibrational polarizability: 18.0603478 35.3905141 69.0881102 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 -- 43.3238 94.0174 105.1917 Red. masses -- 4.4670 5.3608 3.5121 Frc consts -- 0.0049 0.0279 0.0229 IR Inten -- 2.9506 3.6821 2.5755 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.14 0.23 -0.28 -0.07 0.02 -0.06 -0.15 0.32 2 6 -0.01 -0.04 0.13 -0.15 -0.04 0.06 -0.04 0.01 0.18 3 1 -0.07 0.07 0.18 -0.08 -0.03 0.07 -0.03 0.22 0.28 4 1 0.01 -0.05 0.05 -0.16 0.04 0.17 -0.04 -0.04 0.14 5 6 0.02 -0.06 0.03 -0.05 -0.10 -0.04 -0.01 0.01 -0.08 6 1 0.08 -0.16 -0.01 -0.13 -0.10 -0.04 -0.09 -0.12 -0.15 7 6 0.00 -0.06 0.11 -0.01 -0.15 -0.18 0.02 0.00 -0.17 8 1 -0.03 -0.06 0.10 0.07 -0.27 -0.25 0.06 -0.12 -0.23 9 1 0.04 -0.05 0.12 -0.03 -0.03 -0.30 0.01 0.10 -0.26 10 6 -0.01 -0.05 0.14 -0.10 -0.09 -0.06 0.00 -0.01 -0.01 11 1 0.07 -0.15 0.24 -0.26 -0.14 -0.09 -0.05 -0.09 0.03 12 6 -0.16 0.09 0.22 -0.04 -0.06 -0.03 0.07 0.11 0.08 13 1 -0.25 0.19 0.11 0.11 -0.01 -0.01 0.24 0.21 0.06 14 1 -0.18 0.12 0.39 -0.07 -0.15 -0.12 0.05 0.03 0.00 15 1 -0.14 0.07 0.22 -0.14 0.02 0.07 -0.02 0.18 0.24 16 8 0.02 0.05 -0.08 0.10 -0.07 0.01 0.11 0.14 -0.15 17 8 0.08 0.06 -0.22 0.21 0.17 0.04 -0.12 -0.14 0.06 18 1 0.02 0.16 -0.23 0.14 0.26 0.02 0.10 -0.14 0.31 19 8 0.05 -0.08 -0.04 -0.13 0.01 0.09 -0.03 -0.05 0.03 20 8 0.00 0.07 -0.21 0.14 0.24 0.07 -0.01 -0.05 0.04 4 5 6 A A A Frequencies -- 118.8350 172.2740 226.8622 Red. masses -- 6.1629 3.1249 1.0700 Frc consts -- 0.0513 0.0546 0.0324 IR Inten -- 1.3720 1.9727 27.7642 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.05 0.05 0.00 0.00 -0.03 -0.25 0.22 -0.36 2 6 -0.07 0.09 -0.02 0.07 -0.11 0.12 0.01 0.00 0.00 3 1 -0.18 0.14 0.00 0.33 -0.19 0.08 0.39 -0.29 -0.13 4 1 -0.02 0.11 -0.14 -0.04 -0.21 0.35 -0.11 0.07 0.46 5 6 -0.03 0.07 0.01 -0.08 0.01 0.05 0.00 0.00 -0.01 6 1 0.05 0.04 -0.01 -0.20 0.04 0.07 0.00 -0.01 -0.01 7 6 -0.07 0.01 0.11 -0.01 0.08 -0.09 0.00 0.00 0.01 8 1 -0.17 0.10 0.16 0.09 0.01 -0.12 -0.02 0.01 0.02 9 1 -0.09 -0.09 0.20 -0.06 0.13 -0.16 0.00 -0.01 0.03 10 6 0.05 -0.07 0.03 0.03 0.04 -0.04 0.00 0.00 0.01 11 1 0.10 0.03 -0.02 0.03 0.03 -0.03 0.01 0.00 0.01 12 6 0.14 -0.19 -0.04 0.20 0.08 0.01 -0.02 0.00 0.00 13 1 -0.04 -0.30 -0.02 0.40 0.11 0.06 -0.14 -0.02 -0.03 14 1 0.22 -0.03 -0.01 0.20 0.01 -0.16 0.00 0.08 0.09 15 1 0.30 -0.33 -0.14 0.11 0.13 0.17 0.06 -0.07 -0.05 16 8 -0.06 0.10 -0.04 -0.16 -0.07 0.09 0.02 0.02 -0.03 17 8 -0.19 -0.10 0.02 -0.02 0.08 -0.09 -0.02 -0.03 -0.02 18 1 -0.08 -0.14 0.12 -0.16 0.08 -0.25 0.08 0.34 0.32 19 8 -0.02 -0.19 0.09 -0.03 -0.10 0.02 0.00 0.00 0.01 20 8 0.24 0.29 -0.15 0.01 0.01 -0.06 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 237.7666 258.4370 270.6348 Red. masses -- 1.1848 4.0621 1.1466 Frc consts -- 0.0395 0.1598 0.0495 IR Inten -- 3.2133 3.8560 87.0998 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.07 -0.09 0.24 -0.07 0.00 -0.14 0.12 -0.18 2 6 -0.05 0.04 -0.03 0.14 -0.09 -0.04 0.02 0.00 0.02 3 1 -0.04 -0.03 -0.06 0.16 -0.08 -0.03 0.25 -0.14 -0.05 4 1 -0.04 0.11 0.02 0.12 -0.20 -0.08 -0.06 0.01 0.27 5 6 0.00 0.00 0.02 0.05 -0.03 -0.06 0.01 0.01 -0.02 6 1 0.03 0.00 0.02 0.08 -0.08 -0.08 0.01 -0.02 -0.03 7 6 0.00 -0.02 0.04 -0.02 0.05 0.10 0.00 -0.01 0.01 8 1 -0.01 0.01 0.05 -0.12 0.18 0.16 -0.04 0.01 0.02 9 1 -0.02 -0.05 0.06 0.10 -0.03 0.24 0.00 -0.02 0.03 10 6 0.01 -0.02 0.01 -0.07 0.08 0.05 0.00 -0.01 0.01 11 1 0.02 -0.02 0.02 -0.08 0.14 -0.01 0.00 -0.01 0.01 12 6 0.00 -0.02 0.02 0.08 -0.06 -0.02 -0.03 -0.02 0.00 13 1 0.53 0.04 0.15 0.36 -0.15 0.14 0.03 -0.02 0.02 14 1 -0.15 -0.44 -0.31 0.07 -0.21 -0.31 -0.07 -0.10 -0.03 15 1 -0.38 0.33 0.19 -0.05 0.06 0.05 -0.09 0.04 0.00 16 8 -0.01 0.01 0.01 0.13 0.02 -0.08 0.02 0.04 -0.04 17 8 -0.02 -0.02 -0.02 0.08 0.03 0.09 0.00 0.03 0.04 18 1 0.01 0.12 0.10 0.17 0.13 0.26 -0.10 -0.68 -0.51 19 8 0.05 0.03 -0.03 -0.15 -0.07 0.07 0.00 -0.01 0.00 20 8 0.02 0.00 -0.02 -0.24 0.08 -0.12 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 305.0067 336.7299 378.5620 Red. masses -- 2.9311 3.2053 3.5419 Frc consts -- 0.1607 0.2141 0.2991 IR Inten -- 1.2785 1.4899 4.6485 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.09 0.09 0.22 0.16 0.03 -0.06 0.02 -0.01 2 6 0.17 -0.11 -0.02 0.13 0.12 0.03 -0.02 0.04 0.00 3 1 0.20 -0.04 0.02 0.13 0.10 0.01 -0.07 0.02 -0.01 4 1 0.14 -0.38 -0.14 0.13 0.05 -0.01 0.00 0.11 -0.01 5 6 -0.05 0.05 -0.06 0.07 0.13 0.09 0.03 -0.01 0.02 6 1 -0.08 0.01 -0.07 0.01 0.21 0.13 0.05 0.00 0.03 7 6 -0.04 0.03 -0.03 0.07 0.00 -0.12 -0.02 0.08 0.09 8 1 -0.10 0.00 -0.05 0.20 -0.29 -0.28 -0.05 0.37 0.25 9 1 -0.06 0.02 -0.03 -0.01 0.23 -0.39 0.01 -0.15 0.32 10 6 0.02 -0.04 0.00 -0.02 -0.02 0.03 0.01 0.07 -0.15 11 1 0.07 -0.05 0.03 -0.07 -0.04 0.02 0.08 0.11 -0.15 12 6 -0.15 -0.03 0.00 -0.12 -0.10 -0.04 -0.09 0.19 -0.11 13 1 -0.08 0.00 -0.01 -0.09 -0.16 0.02 -0.04 0.38 -0.22 14 1 -0.27 -0.23 0.04 -0.20 -0.26 -0.05 -0.20 0.06 0.03 15 1 -0.30 0.13 -0.07 -0.22 0.02 -0.17 -0.24 0.33 -0.03 16 8 -0.05 0.06 -0.06 0.02 0.06 0.13 0.05 -0.03 0.03 17 8 -0.08 0.14 0.08 0.03 -0.11 -0.11 0.07 -0.08 -0.02 18 1 0.00 0.28 0.25 0.00 0.01 -0.07 0.05 -0.07 -0.05 19 8 0.03 -0.06 0.00 -0.07 -0.07 0.06 -0.14 -0.20 0.03 20 8 0.13 -0.04 0.05 -0.07 0.02 -0.02 0.11 -0.04 0.06 13 14 15 A A A Frequencies -- 439.7048 493.0504 548.0074 Red. masses -- 2.9415 2.4483 4.0902 Frc consts -- 0.3351 0.3507 0.7237 IR Inten -- 3.7513 2.0914 11.2929 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.16 0.10 -0.01 -0.06 0.20 -0.17 -0.04 0.01 2 6 -0.08 0.04 0.04 0.11 0.13 0.08 0.06 0.08 0.02 3 1 -0.03 0.23 0.14 0.33 0.41 0.23 -0.03 0.13 0.04 4 1 -0.08 0.19 0.17 0.03 0.03 0.24 0.11 0.35 0.08 5 6 0.02 -0.01 -0.15 0.05 0.11 -0.15 0.18 -0.08 0.02 6 1 -0.05 0.00 -0.14 0.06 0.21 -0.10 0.37 -0.13 0.01 7 6 0.05 0.16 -0.04 -0.08 -0.04 0.01 0.21 -0.17 0.04 8 1 -0.01 0.06 -0.10 -0.36 0.18 0.12 0.34 -0.14 0.06 9 1 0.21 0.25 -0.05 -0.07 -0.26 0.23 0.13 -0.17 -0.01 10 6 0.09 0.14 0.11 -0.06 -0.10 -0.03 0.09 -0.07 -0.09 11 1 0.17 0.16 0.13 -0.09 -0.11 -0.03 -0.10 -0.07 -0.17 12 6 -0.07 -0.05 -0.02 0.01 -0.02 0.04 0.00 0.05 -0.07 13 1 -0.14 -0.24 0.09 0.08 0.05 0.01 -0.01 0.25 -0.22 14 1 -0.18 -0.25 0.00 0.06 0.05 0.00 -0.07 0.02 0.11 15 1 -0.15 0.09 -0.35 0.03 -0.07 0.20 -0.08 0.12 0.02 16 8 -0.04 -0.16 -0.05 -0.04 -0.12 0.02 -0.13 -0.04 -0.06 17 8 0.02 0.01 0.03 0.03 -0.02 0.00 -0.17 0.14 0.05 18 1 -0.01 0.05 0.02 -0.01 0.07 0.02 -0.12 0.11 0.08 19 8 0.07 -0.06 0.09 -0.03 0.05 -0.05 -0.04 -0.02 0.08 20 8 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.10 0.04 -0.01 16 17 18 A A A Frequencies -- 644.9393 815.9950 848.2852 Red. masses -- 2.9848 3.4154 2.3570 Frc consts -- 0.7315 1.3399 0.9993 IR Inten -- 0.4187 4.4446 4.1487 Atom AN X Y Z X Y Z X Y Z 1 1 -0.09 0.00 -0.02 -0.12 -0.07 -0.05 -0.15 -0.25 0.05 2 6 0.04 0.04 0.01 -0.02 -0.05 0.00 -0.05 -0.09 -0.05 3 1 -0.04 0.04 0.00 -0.18 -0.10 -0.03 0.05 0.08 0.05 4 1 0.09 0.23 0.03 0.04 0.14 -0.05 -0.10 -0.13 0.06 5 6 0.10 -0.06 0.04 0.04 -0.01 0.00 0.06 -0.01 -0.10 6 1 0.22 -0.10 0.02 -0.16 -0.03 -0.01 -0.11 0.18 0.00 7 6 0.06 0.03 0.05 0.10 0.15 -0.07 0.12 -0.07 -0.09 8 1 0.27 -0.20 -0.07 0.04 0.42 0.07 -0.16 0.33 0.12 9 1 0.20 0.33 -0.15 0.10 -0.09 0.16 0.36 -0.34 0.32 10 6 -0.19 0.11 0.06 0.17 -0.07 -0.06 -0.07 0.05 0.02 11 1 0.00 0.05 0.18 0.13 -0.05 -0.09 -0.16 -0.11 0.11 12 6 -0.02 -0.02 0.05 0.04 -0.15 0.18 -0.03 0.03 0.01 13 1 0.10 -0.28 0.28 -0.10 -0.01 0.03 0.00 -0.20 0.18 14 1 0.17 0.14 -0.33 -0.14 -0.32 0.53 0.05 0.06 -0.23 15 1 0.15 -0.20 0.09 -0.10 0.00 0.11 0.07 -0.04 -0.11 16 8 -0.02 -0.03 -0.04 0.00 0.02 0.03 0.02 0.10 0.16 17 8 -0.04 0.04 0.02 -0.02 0.01 -0.01 -0.06 0.02 -0.04 18 1 -0.02 0.01 0.03 -0.02 0.00 -0.01 -0.07 0.03 -0.03 19 8 -0.13 -0.04 -0.17 -0.19 0.05 -0.13 0.02 -0.03 0.02 20 8 0.13 -0.06 0.03 -0.01 0.02 0.04 0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 897.1908 927.2645 962.2793 Red. masses -- 1.8742 1.7496 1.7514 Frc consts -- 0.8888 0.8863 0.9555 IR Inten -- 10.1864 2.6927 5.3417 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.27 -0.13 -0.25 -0.29 0.03 -0.40 -0.30 -0.06 2 6 0.08 0.06 0.07 -0.01 -0.08 -0.04 0.10 -0.08 -0.01 3 1 -0.28 -0.24 -0.10 -0.01 0.11 0.05 -0.23 0.04 0.03 4 1 0.24 0.39 -0.16 -0.02 0.06 0.10 0.23 0.53 0.06 5 6 0.00 -0.07 0.06 0.05 0.01 -0.03 0.09 -0.05 -0.01 6 1 -0.25 -0.21 -0.03 0.10 0.09 0.02 0.01 -0.04 0.00 7 6 0.00 0.07 -0.12 0.00 0.11 0.04 -0.15 0.01 -0.02 8 1 -0.11 0.40 0.06 0.11 -0.05 -0.05 -0.30 -0.14 -0.11 9 1 -0.02 -0.21 0.15 0.03 0.28 -0.11 -0.28 0.01 -0.10 10 6 -0.11 0.00 -0.06 -0.09 -0.03 -0.08 0.04 -0.03 0.05 11 1 -0.23 -0.09 -0.04 -0.05 0.21 -0.24 0.09 -0.07 0.10 12 6 -0.03 -0.03 0.04 -0.05 -0.10 0.00 0.02 0.05 -0.04 13 1 0.00 -0.06 0.08 0.12 0.31 -0.24 -0.03 -0.04 0.01 14 1 0.03 0.04 -0.05 0.05 0.14 0.13 -0.02 -0.03 -0.06 15 1 0.03 -0.10 0.11 -0.08 -0.17 0.55 0.02 0.09 -0.21 16 8 -0.01 -0.02 -0.03 0.00 0.03 0.03 0.02 0.04 0.05 17 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 18 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 19 8 0.09 -0.01 0.06 0.07 -0.01 0.05 -0.01 0.01 -0.01 20 8 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 22 23 24 A A A Frequencies -- 1018.4368 1044.8584 1052.9639 Red. masses -- 3.4167 1.9135 2.2000 Frc consts -- 2.0880 1.2308 1.4372 IR Inten -- 4.9602 1.1145 14.1081 Atom AN X Y Z X Y Z X Y Z 1 1 0.24 0.29 -0.04 -0.08 -0.18 0.08 0.02 -0.05 0.05 2 6 0.01 0.08 0.05 -0.02 -0.02 -0.06 0.04 0.06 -0.04 3 1 0.01 -0.11 -0.05 0.15 0.19 0.06 0.19 0.22 0.05 4 1 0.05 0.00 -0.10 -0.10 -0.13 0.12 0.00 0.01 0.07 5 6 -0.03 -0.09 -0.06 0.01 0.04 0.10 -0.01 -0.12 -0.01 6 1 -0.21 -0.09 -0.06 0.35 0.09 0.13 0.09 -0.09 0.01 7 6 -0.06 -0.03 0.02 -0.04 0.04 -0.01 -0.07 -0.09 -0.02 8 1 -0.25 -0.21 -0.09 0.30 0.19 0.09 0.08 -0.04 0.02 9 1 0.28 0.17 0.03 -0.46 -0.11 -0.11 0.07 -0.02 0.01 10 6 -0.01 0.05 0.04 -0.03 0.02 -0.09 -0.10 0.14 -0.05 11 1 0.19 0.33 -0.09 -0.18 -0.16 -0.02 -0.15 0.28 -0.17 12 6 0.03 -0.05 -0.03 0.01 0.02 0.08 0.12 -0.04 0.07 13 1 0.02 0.25 -0.25 -0.11 -0.24 0.22 -0.24 0.02 -0.09 14 1 -0.03 -0.02 0.25 -0.05 -0.13 0.00 -0.17 -0.36 0.52 15 1 -0.09 0.04 0.17 0.03 0.04 -0.21 -0.14 0.27 -0.23 16 8 0.22 -0.10 0.12 0.12 -0.08 -0.01 -0.06 0.07 0.02 17 8 -0.20 0.10 -0.10 -0.09 0.05 -0.04 0.05 -0.03 0.02 18 1 -0.04 -0.07 -0.02 0.05 -0.08 0.04 -0.03 0.04 -0.03 19 8 -0.01 0.00 -0.02 0.03 0.00 0.02 0.02 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 -0.02 25 26 27 A A A Frequencies -- 1131.1315 1160.7845 1164.6820 Red. masses -- 2.2776 1.9824 2.3576 Frc consts -- 1.7169 1.5738 1.8842 IR Inten -- 15.2088 24.9128 16.4541 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.08 -0.09 0.26 0.26 0.00 -0.17 -0.09 -0.06 2 6 -0.06 -0.10 0.09 -0.09 0.01 0.07 0.04 -0.05 0.02 3 1 -0.34 -0.44 -0.10 0.02 -0.31 -0.09 -0.20 -0.08 -0.01 4 1 0.02 -0.03 -0.13 -0.09 -0.29 -0.17 0.09 0.16 0.00 5 6 0.11 0.21 -0.01 0.18 -0.05 -0.08 -0.03 0.12 0.03 6 1 0.13 0.17 -0.03 0.55 -0.21 -0.16 -0.15 0.18 0.05 7 6 0.04 -0.02 0.02 -0.10 0.02 -0.03 0.00 -0.17 -0.02 8 1 -0.18 -0.05 -0.02 -0.14 -0.03 -0.07 -0.17 -0.15 -0.02 9 1 0.00 0.01 -0.02 -0.21 0.01 -0.10 -0.19 -0.28 -0.03 10 6 -0.12 0.00 0.05 0.05 0.04 -0.07 0.09 0.20 -0.07 11 1 -0.34 0.00 -0.03 0.14 0.07 -0.07 0.22 0.49 -0.23 12 6 0.10 0.00 -0.03 -0.04 0.00 0.05 -0.07 -0.04 0.08 13 1 -0.17 0.11 -0.19 0.05 -0.12 0.16 0.10 -0.11 0.19 14 1 -0.09 -0.20 0.28 0.02 0.04 -0.09 0.04 0.11 -0.03 15 1 -0.12 0.25 -0.22 0.05 -0.09 0.05 0.03 -0.18 0.27 16 8 0.00 -0.05 -0.03 -0.04 0.03 0.06 0.00 -0.02 -0.04 17 8 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 18 1 0.04 -0.01 0.04 -0.07 0.07 -0.03 0.04 -0.03 0.03 19 8 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 20 8 0.03 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.01 28 29 30 A A A Frequencies -- 1194.4365 1233.0933 1288.0212 Red. masses -- 2.2849 4.1012 1.4253 Frc consts -- 1.9207 3.6741 1.3932 IR Inten -- 9.8771 12.1016 2.9082 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.10 0.11 -0.04 -0.03 0.00 0.04 -0.05 0.07 2 6 -0.04 0.02 -0.05 0.00 -0.02 0.00 -0.02 0.01 -0.02 3 1 0.18 0.12 0.02 -0.06 -0.04 0.00 0.05 0.02 0.00 4 1 -0.13 -0.19 0.10 0.00 0.01 0.02 -0.06 -0.06 0.07 5 6 0.07 -0.04 0.17 0.01 0.05 0.05 0.05 -0.01 0.10 6 1 0.31 0.05 0.22 0.08 0.12 0.09 -0.08 0.16 0.18 7 6 -0.03 0.01 -0.16 -0.01 -0.04 -0.04 -0.03 0.02 -0.01 8 1 -0.36 0.25 -0.04 -0.04 0.07 0.02 -0.48 -0.15 -0.12 9 1 -0.04 -0.27 0.10 0.24 0.02 0.06 0.54 0.26 0.11 10 6 0.02 0.06 0.16 -0.11 0.01 -0.06 0.00 -0.08 -0.08 11 1 0.04 0.09 0.15 0.73 -0.08 0.31 0.10 0.17 -0.24 12 6 -0.01 -0.06 -0.09 0.04 -0.01 0.00 0.00 0.05 0.05 13 1 0.11 0.28 -0.29 -0.09 0.02 -0.07 -0.07 -0.15 0.17 14 1 0.06 0.15 0.10 -0.03 -0.09 0.09 -0.05 -0.11 -0.12 15 1 -0.10 -0.02 0.24 -0.05 0.08 -0.03 0.09 -0.01 -0.14 16 8 -0.02 -0.01 -0.05 -0.01 -0.01 -0.03 -0.01 -0.01 -0.04 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.08 -0.05 0.06 0.04 -0.03 0.03 0.10 -0.07 0.07 19 8 -0.03 0.01 -0.01 0.16 -0.17 -0.18 0.00 0.02 0.03 20 8 0.02 -0.02 -0.01 -0.15 0.19 0.21 0.01 -0.01 -0.02 31 32 33 A A A Frequencies -- 1321.9108 1376.2077 1385.9257 Red. masses -- 1.3828 1.2819 1.3171 Frc consts -- 1.4237 1.4305 1.4905 IR Inten -- 0.1770 33.7627 5.0660 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.05 -0.09 0.06 0.05 0.03 -0.10 -0.15 0.08 2 6 0.03 -0.04 0.03 -0.03 0.01 0.03 0.01 0.04 -0.03 3 1 -0.12 -0.03 0.02 0.09 -0.10 -0.02 -0.02 -0.05 -0.07 4 1 0.09 0.14 -0.03 0.02 0.01 -0.11 -0.08 -0.19 0.05 5 6 -0.08 0.05 -0.01 0.09 -0.06 -0.04 0.05 0.05 0.02 6 1 0.55 0.07 0.01 -0.39 0.56 0.27 -0.29 -0.43 -0.23 7 6 -0.09 -0.04 -0.06 -0.06 -0.01 0.01 0.02 -0.01 -0.02 8 1 0.42 0.24 0.11 0.32 0.04 0.06 0.12 0.11 0.05 9 1 0.46 0.10 0.14 -0.08 -0.02 0.00 -0.18 -0.10 -0.05 10 6 0.00 -0.03 0.01 -0.01 0.02 -0.02 -0.08 -0.05 0.01 11 1 0.30 0.06 0.06 0.26 -0.16 0.22 0.62 0.24 0.07 12 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.02 0.02 0.00 13 1 0.02 0.04 -0.02 -0.01 -0.01 -0.02 -0.10 -0.02 -0.01 14 1 0.03 0.04 -0.06 0.00 0.01 0.05 -0.04 -0.11 -0.04 15 1 -0.01 0.01 -0.05 -0.04 0.02 0.06 0.03 0.01 0.01 16 8 0.01 0.00 0.01 -0.03 0.00 -0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.28 -0.18 0.17 -0.06 0.05 -0.03 19 8 -0.02 0.04 0.04 -0.01 0.03 0.03 -0.02 0.04 0.05 20 8 0.01 -0.02 -0.03 0.01 -0.02 -0.02 0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 1391.1865 1402.5381 1414.3633 Red. masses -- 1.2864 1.1613 1.2722 Frc consts -- 1.4668 1.3459 1.4994 IR Inten -- 3.9888 26.6834 5.6014 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.05 -0.01 -0.15 -0.12 0.04 0.32 0.29 -0.15 2 6 -0.01 -0.01 0.01 0.03 0.03 -0.01 -0.06 -0.10 0.00 3 1 0.07 0.00 0.02 -0.08 -0.08 -0.07 0.21 0.33 0.22 4 1 0.03 0.05 -0.06 -0.03 -0.15 0.02 0.08 0.40 -0.02 5 6 0.01 -0.03 -0.02 -0.01 0.03 0.00 -0.02 0.01 -0.01 6 1 -0.06 0.17 0.08 0.00 -0.34 -0.18 0.12 -0.10 -0.06 7 6 0.01 0.01 -0.02 -0.03 -0.01 0.00 0.05 0.02 -0.01 8 1 0.21 0.09 0.04 0.07 0.00 0.01 -0.07 -0.03 -0.04 9 1 -0.18 -0.12 -0.01 0.11 0.05 0.03 -0.13 -0.10 0.00 10 6 -0.01 -0.08 0.08 0.03 0.01 0.01 -0.03 -0.03 0.02 11 1 -0.08 0.57 -0.43 -0.19 -0.05 -0.03 0.15 0.15 -0.04 12 6 -0.01 0.00 0.07 -0.01 -0.01 0.00 0.01 0.05 -0.05 13 1 -0.05 0.20 -0.10 0.04 0.03 -0.01 -0.01 -0.20 0.13 14 1 0.12 0.09 -0.33 0.01 0.03 -0.01 -0.13 -0.13 0.18 15 1 -0.01 0.09 -0.33 0.01 -0.02 -0.02 0.07 -0.07 0.19 16 8 -0.01 0.00 0.00 -0.04 0.00 0.04 -0.02 0.00 0.02 17 8 0.00 0.00 0.00 0.01 0.03 -0.04 0.00 0.01 -0.02 18 1 0.08 -0.05 0.05 0.62 -0.42 0.37 0.26 -0.19 0.15 19 8 0.02 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1421.9695 1428.5537 1485.3709 Red. masses -- 1.3677 1.5881 1.0849 Frc consts -- 1.6294 1.9095 1.4102 IR Inten -- 28.7371 13.2514 0.7379 Atom AN X Y Z X Y Z X Y Z 1 1 0.25 0.13 -0.04 -0.16 0.01 -0.06 0.06 -0.14 0.18 2 6 -0.05 -0.06 -0.03 0.04 0.03 0.03 -0.02 0.01 0.00 3 1 0.15 0.22 0.12 -0.13 -0.06 -0.02 0.19 -0.18 -0.08 4 1 0.01 0.25 0.07 0.03 -0.11 -0.06 0.05 0.18 -0.05 5 6 0.04 0.05 0.02 -0.11 -0.07 -0.04 -0.02 -0.01 -0.01 6 1 -0.17 -0.25 -0.13 0.42 0.21 0.12 0.03 0.03 0.01 7 6 -0.02 -0.03 0.01 0.13 0.04 0.02 0.03 -0.07 0.01 8 1 -0.08 -0.01 0.02 -0.43 -0.13 -0.10 -0.23 0.47 0.28 9 1 0.08 0.09 -0.04 -0.27 -0.10 -0.09 -0.07 0.38 -0.46 10 6 0.01 0.05 -0.05 -0.05 0.00 -0.05 0.00 0.00 0.01 11 1 0.05 -0.26 0.19 0.35 -0.07 0.16 0.01 0.02 0.00 12 6 0.00 -0.08 0.09 0.02 -0.03 0.04 -0.02 0.01 0.00 13 1 -0.08 0.35 -0.26 -0.14 0.12 -0.12 0.21 0.07 0.02 14 1 0.21 0.15 -0.34 0.10 0.04 -0.18 -0.06 -0.04 0.11 15 1 -0.12 0.12 -0.29 -0.10 0.12 -0.12 0.12 -0.10 -0.13 16 8 0.00 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 0.19 -0.13 0.11 0.03 -0.02 0.01 19 8 -0.01 0.01 0.02 -0.02 0.02 0.03 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.2108 1497.4130 1508.3683 Red. masses -- 1.0552 1.0519 1.0575 Frc consts -- 1.3899 1.3897 1.4176 IR Inten -- 2.7464 7.1473 9.5923 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 -0.32 0.44 0.07 -0.01 0.03 0.02 -0.06 0.08 2 6 -0.04 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 3 1 0.32 -0.41 -0.20 -0.05 0.00 -0.01 0.07 -0.08 -0.04 4 1 0.07 0.38 0.01 -0.03 0.02 0.09 0.02 0.07 -0.02 5 6 -0.04 0.02 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 6 1 0.10 -0.03 -0.03 -0.03 -0.03 -0.02 0.04 0.01 0.00 7 6 0.00 0.02 0.00 0.01 0.01 0.00 0.00 0.03 0.00 8 1 0.05 -0.18 -0.10 -0.01 -0.06 -0.04 0.07 -0.23 -0.14 9 1 0.02 -0.15 0.16 0.00 -0.04 0.04 -0.01 -0.20 0.20 10 6 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.03 0.02 -0.01 11 1 -0.01 0.00 -0.01 0.09 0.05 -0.03 0.06 -0.04 0.07 12 6 0.02 0.00 0.00 -0.02 -0.04 -0.02 -0.04 0.01 0.02 13 1 -0.20 -0.09 0.00 0.40 -0.17 0.24 0.45 0.33 -0.06 14 1 0.06 0.04 -0.09 0.18 0.53 0.40 -0.18 -0.21 0.16 15 1 -0.12 0.10 0.14 -0.26 0.28 -0.30 0.37 -0.32 -0.36 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.4251 3052.1285 3053.8264 Red. masses -- 1.0475 1.0763 1.0415 Frc consts -- 1.4079 5.9071 5.7226 IR Inten -- 6.5962 6.7877 12.3203 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.04 0.16 -0.06 0.10 0.11 0.20 -0.33 -0.35 2 6 0.02 0.00 -0.04 -0.01 -0.02 0.01 0.02 0.04 0.00 3 1 -0.51 -0.05 -0.08 0.01 0.15 -0.30 -0.02 -0.26 0.53 4 1 -0.18 0.07 0.67 0.13 -0.04 0.05 -0.43 0.13 -0.14 5 6 0.00 -0.02 -0.03 0.00 0.03 -0.06 0.00 0.01 -0.02 6 1 0.03 0.10 0.02 -0.02 -0.40 0.77 -0.01 -0.13 0.27 7 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.01 8 1 0.03 0.04 0.02 0.02 0.12 -0.23 0.01 0.10 -0.20 9 1 -0.06 0.01 -0.04 -0.03 0.04 0.05 -0.05 0.08 0.09 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.03 -0.03 0.02 -0.04 -0.05 0.01 -0.02 -0.03 14 1 -0.04 -0.08 -0.03 -0.07 0.04 -0.02 -0.04 0.02 -0.01 15 1 0.05 -0.05 0.02 0.04 0.04 0.01 0.02 0.02 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3064.7103 3065.3966 3112.1941 Red. masses -- 1.0497 1.0482 1.0967 Frc consts -- 5.8089 5.8032 6.2584 IR Inten -- 2.6294 30.7559 1.8323 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.04 -0.04 0.03 -0.05 -0.05 0.04 -0.07 -0.07 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.00 -0.02 0.05 0.00 -0.02 0.04 0.00 0.05 -0.09 4 1 -0.06 0.02 -0.02 -0.08 0.02 -0.02 -0.02 0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 6 1 0.00 -0.07 0.14 -0.01 -0.14 0.27 0.00 -0.04 0.07 7 6 -0.01 0.04 -0.02 -0.01 0.04 -0.01 0.02 -0.02 -0.07 8 1 -0.03 -0.27 0.51 -0.02 -0.21 0.40 -0.02 -0.22 0.40 9 1 0.17 -0.26 -0.29 0.15 -0.22 -0.25 -0.27 0.42 0.44 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.03 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.17 -0.31 -0.42 12 6 0.00 -0.02 0.03 0.01 0.02 -0.03 0.00 -0.01 -0.01 13 1 0.10 -0.23 -0.31 -0.12 0.26 0.34 -0.03 0.06 0.08 14 1 -0.33 0.17 -0.08 0.35 -0.18 0.08 -0.05 0.02 -0.01 15 1 0.27 0.26 0.06 -0.30 -0.30 -0.07 0.04 0.03 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3127.1856 3132.8046 3140.7681 Red. masses -- 1.0946 1.1012 1.1020 Frc consts -- 6.3070 6.3677 6.4046 IR Inten -- 0.9006 28.5300 15.4959 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.19 -0.19 -0.25 0.43 0.43 0.14 -0.26 -0.28 2 6 -0.01 0.01 0.03 0.01 -0.01 -0.08 -0.08 0.05 -0.02 3 1 0.01 0.11 -0.22 -0.02 -0.28 0.54 -0.03 -0.13 0.27 4 1 -0.02 0.01 0.00 0.10 -0.03 0.01 0.79 -0.21 0.25 5 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 -0.06 0.12 0.00 -0.02 0.04 7 6 0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.00 0.00 0.00 8 1 -0.01 -0.13 0.23 0.00 -0.09 0.16 0.00 0.00 0.00 9 1 -0.15 0.25 0.26 -0.10 0.16 0.17 0.01 -0.01 -0.01 10 6 0.02 -0.04 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 11 1 -0.21 0.42 0.56 -0.06 0.12 0.16 0.00 -0.01 -0.01 12 6 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 13 1 0.07 -0.14 -0.19 0.03 -0.06 -0.08 -0.01 0.01 0.02 14 1 0.11 -0.05 0.03 0.03 -0.01 0.01 -0.03 0.01 -0.01 15 1 -0.11 -0.10 -0.02 -0.06 -0.06 -0.01 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.0247 3151.5321 3834.3286 Red. masses -- 1.1022 1.1018 1.0684 Frc consts -- 6.4273 6.4477 9.2551 IR Inten -- 14.5394 14.1544 42.4079 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 -0.01 0.01 0.01 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 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.01 0.01 -0.02 0.00 -0.01 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 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.02 0.00 -0.03 0.05 0.00 0.00 0.00 9 1 -0.01 0.02 0.02 -0.03 0.05 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 11 1 -0.02 0.03 0.04 -0.10 0.20 0.27 0.00 0.00 0.00 12 6 -0.09 -0.02 -0.02 0.03 -0.07 -0.04 0.00 0.00 0.00 13 1 -0.04 0.04 0.05 -0.19 0.42 0.57 0.00 0.00 0.00 14 1 0.58 -0.32 0.14 -0.40 0.20 -0.11 0.00 0.00 0.00 15 1 0.50 0.51 0.10 0.24 0.22 0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.39 -0.61 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 594.977052168.845242451.73599 X 0.99938 0.03488 -0.00528 Y -0.03499 0.99915 -0.02180 Z 0.00452 0.02198 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14558 0.03994 0.03533 Rotational constants (GHZ): 3.03330 0.83212 0.73611 Zero-point vibrational energy 436236.9 (Joules/Mol) 104.26311 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.33 135.27 151.35 170.98 247.86 (Kelvin) 326.40 342.09 371.83 389.38 438.84 484.48 544.67 632.64 709.39 788.46 927.92 1174.03 1220.49 1290.86 1334.13 1384.50 1465.30 1503.32 1514.98 1627.44 1670.11 1675.72 1718.53 1774.14 1853.17 1901.93 1980.05 1994.04 2001.60 2017.94 2034.95 2045.89 2055.37 2137.11 2151.27 2154.44 2170.20 2173.16 4391.33 4393.77 4409.43 4410.42 4477.75 4499.32 4507.40 4518.86 4526.42 4534.35 5516.74 Zero-point correction= 0.166154 (Hartree/Particle) Thermal correction to Energy= 0.177090 Thermal correction to Enthalpy= 0.178034 Thermal correction to Gibbs Free Energy= 0.128801 Sum of electronic and zero-point Energies= -497.700085 Sum of electronic and thermal Energies= -497.689149 Sum of electronic and thermal Enthalpies= -497.688205 Sum of electronic and thermal Free Energies= -497.737438 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.126 38.332 103.619 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.538 Vibrational 109.348 32.370 32.090 Vibration 1 0.595 1.980 5.101 Vibration 2 0.603 1.953 3.575 Vibration 3 0.605 1.945 3.356 Vibration 4 0.609 1.934 3.119 Vibration 5 0.626 1.877 2.411 Vibration 6 0.651 1.800 1.904 Vibration 7 0.656 1.783 1.820 Vibration 8 0.667 1.748 1.672 Vibration 9 0.674 1.727 1.592 Vibration 10 0.696 1.664 1.389 Vibration 11 0.717 1.602 1.228 Vibration 12 0.749 1.516 1.045 Vibration 13 0.800 1.384 0.828 Vibration 14 0.849 1.265 0.676 Vibration 15 0.903 1.144 0.548 Q Log10(Q) Ln(Q) Total Bot 0.569721D-59 -59.244338 -136.415129 Total V=0 0.151692D+18 17.180963 39.560630 Vib (Bot) 0.725123D-73 -73.139588 -168.410126 Vib (Bot) 1 0.477447D+01 0.678925 1.563283 Vib (Bot) 2 0.218532D+01 0.339515 0.781762 Vib (Bot) 3 0.194898D+01 0.289807 0.667306 Vib (Bot) 4 0.172014D+01 0.235563 0.542404 Vib (Bot) 5 0.116893D+01 0.067787 0.156086 Vib (Bot) 6 0.869370D+00 -0.060795 -0.139987 Vib (Bot) 7 0.825514D+00 -0.083276 -0.191749 Vib (Bot) 8 0.752140D+00 -0.123702 -0.284833 Vib (Bot) 9 0.713873D+00 -0.146379 -0.337050 Vib (Bot) 10 0.621749D+00 -0.206385 -0.475220 Vib (Bot) 11 0.552572D+00 -0.257611 -0.593172 Vib (Bot) 12 0.478091D+00 -0.320489 -0.737954 Vib (Bot) 13 0.393245D+00 -0.405337 -0.933322 Vib (Bot) 14 0.335390D+00 -0.474450 -1.092462 Vib (Bot) 15 0.286917D+00 -0.542244 -1.248563 Vib (V=0) 0.193069D+04 3.285713 7.565633 Vib (V=0) 1 0.530058D+01 0.724323 1.667816 Vib (V=0) 2 0.274179D+01 0.438034 1.008611 Vib (V=0) 3 0.251209D+01 0.400036 0.921117 Vib (V=0) 4 0.229133D+01 0.360088 0.829133 Vib (V=0) 5 0.177137D+01 0.248310 0.571755 Vib (V=0) 6 0.150290D+01 0.176929 0.407395 Vib (V=0) 7 0.146513D+01 0.165876 0.381943 Vib (V=0) 8 0.140317D+01 0.147110 0.338733 Vib (V=0) 9 0.137156D+01 0.137214 0.315948 Vib (V=0) 10 0.129785D+01 0.113226 0.260712 Vib (V=0) 11 0.124521D+01 0.095242 0.219303 Vib (V=0) 12 0.119179D+01 0.076199 0.175455 Vib (V=0) 13 0.113611D+01 0.055422 0.127614 Vib (V=0) 14 0.110207D+01 0.042209 0.097189 Vib (V=0) 15 0.107647D+01 0.032003 0.073690 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.636719D+06 5.803948 13.364083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003071 -0.000001131 -0.000014033 2 6 0.000014091 -0.000001639 0.000014332 3 1 -0.000001106 0.000001009 -0.000003598 4 1 -0.000009833 0.000000849 -0.000010626 5 6 0.000006759 0.000004948 0.000013537 6 1 -0.000003930 -0.000010915 0.000002791 7 6 0.000003567 -0.000006395 0.000003491 8 1 -0.000006177 -0.000001792 -0.000002780 9 1 0.000008148 -0.000005612 -0.000006186 10 6 -0.000021385 0.000014060 -0.000020417 11 1 0.000008449 -0.000003653 0.000003388 12 6 -0.000005217 0.000015975 -0.000003439 13 1 0.000003212 -0.000002879 0.000007933 14 1 0.000001469 0.000002586 -0.000000856 15 1 0.000002411 0.000003430 0.000004870 16 8 -0.000007925 0.000006203 -0.000014631 17 8 0.000023110 0.000005941 -0.000001684 18 1 -0.000020422 -0.000008090 0.000011489 19 8 -0.000015493 0.000034900 0.000060323 20 8 0.000023343 -0.000047796 -0.000043904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060323 RMS 0.000015512 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068624 RMS 0.000009697 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 --- 0.00213 0.00221 0.00273 0.00372 0.00682 Eigenvalues --- 0.00752 0.00950 0.03411 0.03686 0.03903 Eigenvalues --- 0.04098 0.04415 0.04462 0.04526 0.04603 Eigenvalues --- 0.05529 0.05719 0.06812 0.06889 0.07319 Eigenvalues --- 0.11230 0.12363 0.12449 0.13242 0.13291 Eigenvalues --- 0.14202 0.14344 0.17669 0.18398 0.18939 Eigenvalues --- 0.19138 0.19371 0.22108 0.25226 0.27158 Eigenvalues --- 0.28516 0.29941 0.30662 0.32135 0.33249 Eigenvalues --- 0.33586 0.34015 0.34084 0.34306 0.34361 Eigenvalues --- 0.34439 0.34673 0.34789 0.35023 0.35042 Eigenvalues --- 0.36227 0.43594 0.52712 0.53431 Angle between quadratic step and forces= 77.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046866 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05968 -0.00001 0.00000 -0.00002 -0.00002 2.05966 R2 2.06126 0.00000 0.00000 0.00001 0.00001 2.06127 R3 2.05751 -0.00001 0.00000 -0.00004 -0.00004 2.05747 R4 2.86729 0.00000 0.00000 -0.00001 -0.00001 2.86728 R5 2.06607 0.00001 0.00000 0.00001 0.00001 2.06609 R6 2.87355 0.00000 0.00000 0.00001 0.00001 2.87356 R7 2.69616 0.00000 0.00000 0.00001 0.00001 2.69617 R8 2.06349 0.00000 0.00000 0.00000 0.00000 2.06350 R9 2.06123 -0.00001 0.00000 -0.00002 -0.00002 2.06121 R10 2.87604 -0.00001 0.00000 -0.00001 -0.00001 2.87603 R11 2.05612 0.00000 0.00000 0.00001 0.00001 2.05613 R12 2.85897 -0.00001 0.00000 -0.00001 -0.00001 2.85896 R13 2.76725 -0.00002 0.00000 -0.00010 -0.00010 2.76715 R14 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R15 2.05772 0.00000 0.00000 0.00000 0.00000 2.05772 R16 2.05749 0.00000 0.00000 -0.00001 -0.00001 2.05748 R17 2.68912 0.00001 0.00000 0.00005 0.00005 2.68918 R18 1.81838 -0.00002 0.00000 -0.00005 -0.00005 1.81834 R19 2.45697 -0.00007 0.00000 -0.00014 -0.00014 2.45683 A1 1.89301 0.00000 0.00000 -0.00006 -0.00006 1.89295 A2 1.88222 0.00001 0.00000 0.00011 0.00011 1.88233 A3 1.92199 0.00000 0.00000 0.00002 0.00002 1.92201 A4 1.90424 0.00000 0.00000 -0.00002 -0.00002 1.90422 A5 1.92870 0.00000 0.00000 -0.00006 -0.00006 1.92864 A6 1.93260 0.00000 0.00000 0.00001 0.00001 1.93262 A7 1.91336 0.00001 0.00000 0.00011 0.00011 1.91347 A8 1.95690 0.00000 0.00000 0.00001 0.00001 1.95691 A9 1.95559 0.00000 0.00000 -0.00004 -0.00004 1.95554 A10 1.92068 0.00000 0.00000 -0.00004 -0.00004 1.92064 A11 1.88044 0.00000 0.00000 -0.00004 -0.00004 1.88041 A12 1.83419 0.00000 0.00000 -0.00001 -0.00001 1.83418 A13 1.90788 0.00001 0.00000 0.00007 0.00007 1.90795 A14 1.88615 0.00000 0.00000 -0.00005 -0.00005 1.88610 A15 1.99381 -0.00001 0.00000 -0.00003 -0.00003 1.99378 A16 1.87618 0.00000 0.00000 0.00001 0.00001 1.87618 A17 1.90190 0.00000 0.00000 0.00003 0.00003 1.90193 A18 1.89442 0.00001 0.00000 -0.00002 -0.00002 1.89440 A19 1.92699 0.00000 0.00000 -0.00003 -0.00003 1.92695 A20 2.01009 -0.00002 0.00000 -0.00011 -0.00011 2.00998 A21 1.89054 0.00002 0.00000 0.00005 0.00005 1.89060 A22 1.92675 0.00001 0.00000 -0.00004 -0.00004 1.92672 A23 1.77389 0.00000 0.00000 0.00009 0.00009 1.77398 A24 1.92052 -0.00001 0.00000 0.00007 0.00007 1.92058 A25 1.93614 0.00001 0.00000 0.00014 0.00014 1.93628 A26 1.91284 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A27 1.92363 0.00000 0.00000 0.00001 0.00001 1.92365 A28 1.90465 0.00000 0.00000 -0.00003 -0.00003 1.90462 A29 1.89940 0.00000 0.00000 -0.00002 -0.00002 1.89938 A30 1.88635 0.00000 0.00000 -0.00001 -0.00001 1.88633 A31 1.89075 -0.00002 0.00000 -0.00008 -0.00008 1.89067 A32 1.77502 -0.00001 0.00000 -0.00006 -0.00006 1.77496 A33 1.96530 0.00001 0.00000 0.00004 0.00004 1.96534 D1 -1.06182 0.00000 0.00000 -0.00033 -0.00033 -1.06216 D2 1.07684 0.00000 0.00000 -0.00029 -0.00029 1.07654 D3 3.13449 0.00000 0.00000 -0.00033 -0.00033 3.13416 D4 3.13031 0.00000 0.00000 -0.00023 -0.00023 3.13008 D5 -1.01422 0.00000 0.00000 -0.00019 -0.00019 -1.01441 D6 1.04344 0.00000 0.00000 -0.00023 -0.00023 1.04321 D7 1.01829 0.00000 0.00000 -0.00017 -0.00017 1.01812 D8 -3.12623 0.00000 0.00000 -0.00014 -0.00014 -3.12637 D9 -1.06858 0.00000 0.00000 -0.00017 -0.00017 -1.06875 D10 0.96798 0.00000 0.00000 0.00009 0.00009 0.96807 D11 -1.06896 0.00000 0.00000 0.00007 0.00007 -1.06889 D12 3.10393 0.00000 0.00000 0.00015 0.00015 3.10408 D13 3.10248 0.00000 0.00000 0.00021 0.00021 3.10269 D14 1.06554 0.00000 0.00000 0.00019 0.00019 1.06573 D15 -1.04475 0.00000 0.00000 0.00027 0.00027 -1.04448 D16 -1.16058 0.00000 0.00000 0.00014 0.00014 -1.16043 D17 3.08567 0.00000 0.00000 0.00013 0.00013 3.08579 D18 0.97537 0.00000 0.00000 0.00021 0.00021 0.97558 D19 1.23459 0.00000 0.00000 0.00016 0.00016 1.23475 D20 -0.87148 0.00000 0.00000 0.00007 0.00007 -0.87140 D21 -2.91919 0.00000 0.00000 0.00014 0.00014 -2.91905 D22 -1.19724 0.00000 0.00000 -0.00030 -0.00030 -1.19754 D23 0.99926 0.00000 0.00000 -0.00046 -0.00046 0.99880 D24 -3.12550 -0.00001 0.00000 -0.00041 -0.00041 -3.12591 D25 0.94197 0.00001 0.00000 -0.00020 -0.00020 0.94176 D26 3.13847 0.00000 0.00000 -0.00037 -0.00037 3.13810 D27 -0.98629 0.00000 0.00000 -0.00032 -0.00032 -0.98661 D28 2.98024 0.00001 0.00000 -0.00019 -0.00019 2.98005 D29 -1.10644 0.00000 0.00000 -0.00036 -0.00036 -1.10680 D30 1.05198 0.00000 0.00000 -0.00031 -0.00031 1.05168 D31 0.90827 0.00000 0.00000 -0.00063 -0.00063 0.90765 D32 -1.19610 0.00001 0.00000 -0.00062 -0.00062 -1.19672 D33 3.01317 0.00001 0.00000 -0.00056 -0.00056 3.01262 D34 3.10489 -0.00001 0.00000 -0.00079 -0.00079 3.10411 D35 1.00053 0.00000 0.00000 -0.00078 -0.00078 0.99974 D36 -1.07339 0.00000 0.00000 -0.00072 -0.00072 -1.07411 D37 -1.23423 -0.00001 0.00000 -0.00067 -0.00067 -1.23490 D38 2.94459 0.00000 0.00000 -0.00067 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 01:06:51 2017.