Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224548/Gau-27614.inp" -scrdir="/scratch/7224548/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 27630. 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-ss-r022.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.52188 2.42145 0.60079 6 1.31945 1.92987 0.03335 1 1.204 2.19873 -1.02268 1 2.27967 2.31555 0.38929 6 1.2536 0.41556 0.22187 1 1.38619 0.16426 1.28226 6 -0.02217 -0.23475 -0.3356 1 0.09024 -1.32364 -0.28026 1 -0.12368 0.04231 -1.39191 6 -1.31229 0.15451 0.38997 1 -1.51413 1.22614 0.30144 6 -1.418 -0.31227 1.83456 1 -0.67364 0.19881 2.45431 1 -1.24432 -1.3912 1.91307 1 -2.4094 -0.08663 2.2404 8 2.41253 -0.07262 -0.4754 8 2.61523 -1.46057 -0.06475 1 2.70827 -1.88335 -0.93719 8 -2.44153 -0.50282 -0.30693 8 -2.72982 0.08602 -1.45472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0958 estimate D2E/DX2 ! ! R3 R(2,4) 1.0943 estimate D2E/DX2 ! ! R4 R(2,5) 1.5274 estimate D2E/DX2 ! ! R5 R(5,6) 1.0978 estimate D2E/DX2 ! ! R6 R(5,7) 1.5366 estimate D2E/DX2 ! ! R7 R(5,16) 1.4379 estimate D2E/DX2 ! ! R8 R(7,8) 1.0961 estimate D2E/DX2 ! ! R9 R(7,9) 1.0967 estimate D2E/DX2 ! ! R10 R(7,10) 1.5305 estimate D2E/DX2 ! ! R11 R(10,11) 1.0941 estimate D2E/DX2 ! ! R12 R(10,12) 1.5218 estimate D2E/DX2 ! ! R13 R(10,19) 1.4809 estimate D2E/DX2 ! ! R14 R(12,13) 1.0952 estimate D2E/DX2 ! ! R15 R(12,14) 1.0956 estimate D2E/DX2 ! ! R16 R(12,15) 1.0948 estimate D2E/DX2 ! ! R17 R(16,17) 1.4615 estimate D2E/DX2 ! ! R18 R(17,18) 0.9739 estimate D2E/DX2 ! ! R19 R(19,20) 1.3218 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.2046 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.1952 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4637 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.6287 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.956 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3104 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.9355 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.2412 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.004 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.7212 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.0577 estimate D2E/DX2 ! ! A12 A(7,5,16) 110.4599 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4795 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.6236 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.8488 estimate D2E/DX2 ! ! A16 A(8,7,9) 108.0039 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.3714 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.3201 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.4863 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.5032 estimate D2E/DX2 ! ! A21 A(7,10,19) 107.8666 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.3726 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.8341 estimate D2E/DX2 ! ! A24 A(12,10,19) 104.9281 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.2934 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.0424 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.5838 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1358 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0318 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.6608 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.3337 estimate D2E/DX2 ! ! A32 A(16,17,18) 100.009 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.161 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -60.8565 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.3192 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -175.1901 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 179.1442 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.68 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 64.8107 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.7142 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.11 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -55.6194 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 172.0948 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 54.9324 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -66.5071 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -63.1456 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 179.692 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 58.2525 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 55.2707 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -61.8918 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 176.6687 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 165.8459 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 49.4801 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -71.1502 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 62.803 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -65.6382 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 177.3835 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -175.74 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 55.8188 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -61.1595 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -58.8017 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 172.757 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 55.7787 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 66.6664 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -53.1909 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -173.9004 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -61.831 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 178.3117 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 57.6022 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -174.7149 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 65.4278 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -55.2817 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -74.8588 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 44.0541 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 161.4912 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 130.2166 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 0.521878 2.421453 0.600788 2 6 0 1.319450 1.929867 0.033348 3 1 0 1.203999 2.198731 -1.022684 4 1 0 2.279665 2.315546 0.389287 5 6 0 1.253603 0.415556 0.221872 6 1 0 1.386190 0.164256 1.282262 7 6 0 -0.022166 -0.234745 -0.335599 8 1 0 0.090237 -1.323640 -0.280256 9 1 0 -0.123679 0.042309 -1.391907 10 6 0 -1.312288 0.154510 0.389966 11 1 0 -1.514134 1.226144 0.301442 12 6 0 -1.417995 -0.312273 1.834563 13 1 0 -0.673637 0.198812 2.454306 14 1 0 -1.244315 -1.391196 1.913069 15 1 0 -2.409398 -0.086626 2.240396 16 8 0 2.412531 -0.072619 -0.475399 17 8 0 2.615225 -1.460570 -0.064754 18 1 0 2.708272 -1.883353 -0.937191 19 8 0 -2.441527 -0.502821 -0.306932 20 8 0 -2.729815 0.086020 -1.454715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095338 0.000000 3 H 1.774980 1.095819 0.000000 4 H 1.773630 1.094282 1.778866 0.000000 5 C 2.168553 1.527421 2.175108 2.165824 0.000000 6 H 2.511251 2.163706 3.079782 2.494745 1.097797 7 C 2.868483 2.573247 2.810226 3.511107 1.536637 8 H 3.871469 3.492080 3.768125 4.299483 2.151826 9 H 3.169843 2.770713 2.559143 3.757169 2.154182 10 C 2.923635 3.194544 3.536399 4.191921 2.584608 11 H 2.379856 2.931945 3.176080 3.948091 2.885091 12 C 3.571913 3.970538 4.619941 4.760982 3.204363 13 H 3.131281 3.581897 4.428843 4.179337 2.957194 14 H 4.402024 4.597358 5.244088 5.336692 3.516261 15 H 4.191796 4.779290 5.378400 5.584295 4.212387 16 O 3.309553 2.337434 2.630418 2.543357 1.437921 17 O 4.460398 3.630939 4.037285 3.818089 2.335812 18 H 5.067253 4.172699 4.351271 4.424251 2.957105 19 O 4.261115 4.492072 4.593533 5.542343 3.844091 20 O 4.500316 4.691551 4.486100 5.784982 4.334415 6 7 8 9 10 6 H 0.000000 7 C 2.181775 0.000000 8 H 2.516901 1.096079 0.000000 9 H 3.073395 1.096745 1.774076 0.000000 10 C 2.842195 1.530483 2.145041 2.144866 0.000000 11 H 3.240601 2.183114 3.068188 2.490434 1.094065 12 C 2.897511 2.581463 2.787487 3.494437 1.521815 13 H 2.370183 2.897578 3.221675 3.888483 2.161328 14 H 3.120401 2.808476 2.568320 3.772748 2.171099 15 H 3.922684 3.515191 3.759264 4.293572 2.164691 16 O 2.049111 2.444090 2.645030 2.699177 3.830760 17 O 2.442343 2.920931 2.537864 3.394345 4.270903 18 H 3.296449 3.245784 2.756619 3.454691 4.698844 19 O 4.197850 2.434336 2.661632 2.616631 1.480855 20 O 4.943547 2.947316 3.364400 2.607259 2.327428 11 12 13 14 15 11 H 0.000000 12 C 2.174035 0.000000 13 H 2.529164 1.095152 0.000000 14 H 3.085549 1.095629 1.773904 0.000000 15 H 2.506872 1.094759 1.772032 1.779456 0.000000 16 O 4.208202 4.479541 4.263951 4.562450 5.534143 17 O 4.940054 4.603570 4.462715 4.337355 5.696339 18 H 5.388125 5.213156 5.222545 4.897871 6.286162 19 O 2.054141 2.381161 3.352933 2.674123 2.581304 20 O 2.421126 3.563546 4.418262 3.966213 3.712993 16 17 18 19 20 16 O 0.000000 17 O 1.461548 0.000000 18 H 1.891949 0.973935 0.000000 19 O 4.875996 5.152346 5.368754 0.000000 20 O 5.237170 5.735275 5.806811 1.321836 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.521878 2.421453 0.600788 2 6 0 1.319450 1.929867 0.033348 3 1 0 1.203999 2.198731 -1.022684 4 1 0 2.279665 2.315546 0.389287 5 6 0 1.253603 0.415556 0.221872 6 1 0 1.386190 0.164256 1.282262 7 6 0 -0.022166 -0.234745 -0.335599 8 1 0 0.090237 -1.323640 -0.280256 9 1 0 -0.123679 0.042309 -1.391907 10 6 0 -1.312288 0.154510 0.389966 11 1 0 -1.514134 1.226144 0.301442 12 6 0 -1.417995 -0.312273 1.834563 13 1 0 -0.673637 0.198812 2.454306 14 1 0 -1.244315 -1.391196 1.913069 15 1 0 -2.409398 -0.086626 2.240396 16 8 0 2.412531 -0.072619 -0.475399 17 8 0 2.615225 -1.460570 -0.064754 18 1 0 2.708272 -1.883353 -0.937191 19 8 0 -2.441527 -0.502821 -0.306932 20 8 0 -2.729815 0.086020 -1.454715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3402460 0.7995231 0.7889976 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 486.3763552060 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 = 486.3642471614 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.37D-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) = -497.862703106 A.U. after 19 cycles NFock= 19 Conv=0.59D-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 -- -19.37174 -19.32491 -19.32066 -19.31768 -10.36659 Alpha occ. eigenvalues -- -10.35906 -10.30008 -10.29999 -10.29421 -1.29215 Alpha occ. eigenvalues -- -1.22564 -1.02940 -0.99210 -0.89272 -0.84585 Alpha occ. eigenvalues -- -0.80792 -0.72753 -0.68034 -0.63584 -0.62272 Alpha occ. eigenvalues -- -0.59808 -0.58156 -0.56176 -0.55392 -0.53907 Alpha occ. eigenvalues -- -0.52360 -0.49793 -0.49027 -0.48271 -0.46566 Alpha occ. eigenvalues -- -0.45150 -0.44963 -0.43480 -0.41244 -0.37373 Alpha occ. eigenvalues -- -0.37019 -0.35106 Alpha virt. eigenvalues -- 0.02860 0.03199 0.03709 0.04301 0.05283 Alpha virt. eigenvalues -- 0.05640 0.05824 0.06285 0.06685 0.07622 Alpha virt. eigenvalues -- 0.08304 0.08699 0.10577 0.10705 0.11210 Alpha virt. eigenvalues -- 0.11510 0.11837 0.12162 0.12818 0.13024 Alpha virt. eigenvalues -- 0.13282 0.13350 0.13977 0.14295 0.14780 Alpha virt. eigenvalues -- 0.15229 0.15504 0.16023 0.16986 0.17292 Alpha virt. eigenvalues -- 0.17791 0.18498 0.18968 0.19407 0.19871 Alpha virt. eigenvalues -- 0.20487 0.21504 0.21867 0.21979 0.22431 Alpha virt. eigenvalues -- 0.23902 0.24310 0.24550 0.24681 0.25428 Alpha virt. eigenvalues -- 0.26365 0.26760 0.27148 0.27578 0.28200 Alpha virt. eigenvalues -- 0.28650 0.28745 0.29110 0.29383 0.30267 Alpha virt. eigenvalues -- 0.30562 0.30651 0.31274 0.31364 0.32079 Alpha virt. eigenvalues -- 0.32943 0.33558 0.34005 0.34521 0.35167 Alpha virt. eigenvalues -- 0.35547 0.36766 0.36857 0.37457 0.37965 Alpha virt. eigenvalues -- 0.38084 0.38573 0.38924 0.38995 0.40128 Alpha virt. eigenvalues -- 0.40296 0.40652 0.41104 0.41429 0.41816 Alpha virt. eigenvalues -- 0.42170 0.42540 0.43141 0.43436 0.43731 Alpha virt. eigenvalues -- 0.44819 0.45175 0.45361 0.46532 0.47133 Alpha virt. eigenvalues -- 0.47553 0.48332 0.48848 0.49471 0.50325 Alpha virt. eigenvalues -- 0.50497 0.51311 0.51699 0.52161 0.52686 Alpha virt. eigenvalues -- 0.53074 0.54133 0.54539 0.55278 0.55994 Alpha virt. eigenvalues -- 0.56394 0.56763 0.57618 0.57831 0.58059 Alpha virt. eigenvalues -- 0.59254 0.59642 0.60309 0.60823 0.61752 Alpha virt. eigenvalues -- 0.62646 0.63454 0.64063 0.64618 0.65334 Alpha virt. eigenvalues -- 0.65769 0.66713 0.66993 0.67730 0.68171 Alpha virt. eigenvalues -- 0.69930 0.70359 0.71254 0.72102 0.72741 Alpha virt. eigenvalues -- 0.73155 0.74253 0.75615 0.75877 0.76108 Alpha virt. eigenvalues -- 0.77097 0.77425 0.78264 0.78793 0.80113 Alpha virt. eigenvalues -- 0.80523 0.80855 0.81555 0.82353 0.82565 Alpha virt. eigenvalues -- 0.82748 0.83565 0.84321 0.85188 0.85551 Alpha virt. eigenvalues -- 0.86043 0.86565 0.87120 0.87728 0.88303 Alpha virt. eigenvalues -- 0.88785 0.89432 0.89848 0.90537 0.90725 Alpha virt. eigenvalues -- 0.91562 0.92028 0.92418 0.93290 0.93998 Alpha virt. eigenvalues -- 0.94848 0.95242 0.96298 0.96772 0.97417 Alpha virt. eigenvalues -- 0.97974 0.98909 0.99112 0.99777 1.00548 Alpha virt. eigenvalues -- 1.01029 1.01562 1.02053 1.02866 1.03451 Alpha virt. eigenvalues -- 1.04423 1.05150 1.05747 1.06059 1.07008 Alpha virt. eigenvalues -- 1.07395 1.08364 1.08576 1.08971 1.09952 Alpha virt. eigenvalues -- 1.10592 1.11566 1.12459 1.13032 1.13963 Alpha virt. eigenvalues -- 1.15194 1.15559 1.16359 1.17212 1.17502 Alpha virt. eigenvalues -- 1.17991 1.18926 1.20374 1.20672 1.21171 Alpha virt. eigenvalues -- 1.22370 1.22888 1.24210 1.24848 1.25274 Alpha virt. eigenvalues -- 1.25852 1.26546 1.26778 1.28146 1.28348 Alpha virt. eigenvalues -- 1.29805 1.30680 1.32498 1.33914 1.34353 Alpha virt. eigenvalues -- 1.34846 1.35793 1.36338 1.38391 1.38677 Alpha virt. eigenvalues -- 1.39482 1.40110 1.41149 1.41517 1.42587 Alpha virt. eigenvalues -- 1.42808 1.43737 1.45361 1.45900 1.46504 Alpha virt. eigenvalues -- 1.46767 1.47527 1.48566 1.49139 1.49828 Alpha virt. eigenvalues -- 1.50052 1.51016 1.51497 1.52642 1.53376 Alpha virt. eigenvalues -- 1.54801 1.55615 1.56131 1.56527 1.57428 Alpha virt. eigenvalues -- 1.58386 1.58642 1.60055 1.60538 1.61052 Alpha virt. eigenvalues -- 1.61571 1.62589 1.62804 1.63910 1.64438 Alpha virt. eigenvalues -- 1.65176 1.66443 1.67407 1.67759 1.68985 Alpha virt. eigenvalues -- 1.69383 1.70069 1.70253 1.70996 1.72156 Alpha virt. eigenvalues -- 1.73485 1.73803 1.75120 1.75343 1.77477 Alpha virt. eigenvalues -- 1.77577 1.78282 1.79164 1.79650 1.80673 Alpha virt. eigenvalues -- 1.81391 1.81654 1.83049 1.83494 1.84181 Alpha virt. eigenvalues -- 1.85460 1.86075 1.87019 1.88317 1.88889 Alpha virt. eigenvalues -- 1.89635 1.90355 1.90637 1.91635 1.92214 Alpha virt. eigenvalues -- 1.93403 1.94986 1.97155 1.98378 1.99448 Alpha virt. eigenvalues -- 2.00740 2.01069 2.01743 2.02733 2.04958 Alpha virt. eigenvalues -- 2.05298 2.05810 2.06886 2.07909 2.08711 Alpha virt. eigenvalues -- 2.10091 2.11250 2.11991 2.12478 2.12744 Alpha virt. eigenvalues -- 2.13574 2.13916 2.15396 2.16362 2.18188 Alpha virt. eigenvalues -- 2.18891 2.19299 2.20983 2.21965 2.23168 Alpha virt. eigenvalues -- 2.24626 2.25417 2.27527 2.28095 2.28505 Alpha virt. eigenvalues -- 2.29263 2.29921 2.31316 2.32453 2.34504 Alpha virt. eigenvalues -- 2.35221 2.37460 2.38410 2.40109 2.40532 Alpha virt. eigenvalues -- 2.41318 2.42322 2.42543 2.43345 2.46794 Alpha virt. eigenvalues -- 2.48579 2.50239 2.51480 2.53028 2.53200 Alpha virt. eigenvalues -- 2.55448 2.58102 2.59067 2.59827 2.62001 Alpha virt. eigenvalues -- 2.63974 2.64964 2.66470 2.68772 2.70304 Alpha virt. eigenvalues -- 2.71478 2.73205 2.74496 2.77004 2.77402 Alpha virt. eigenvalues -- 2.79701 2.82227 2.83791 2.86007 2.87661 Alpha virt. eigenvalues -- 2.89893 2.91551 2.92974 2.95425 2.97132 Alpha virt. eigenvalues -- 2.98148 3.00623 3.02937 3.04469 3.08063 Alpha virt. eigenvalues -- 3.10227 3.12376 3.13650 3.16961 3.19619 Alpha virt. eigenvalues -- 3.21520 3.22001 3.23421 3.24496 3.26708 Alpha virt. eigenvalues -- 3.28687 3.29514 3.30797 3.32335 3.32891 Alpha virt. eigenvalues -- 3.33297 3.36730 3.37469 3.38414 3.41062 Alpha virt. eigenvalues -- 3.42879 3.44480 3.45405 3.46630 3.46869 Alpha virt. eigenvalues -- 3.48496 3.51395 3.51830 3.52064 3.54844 Alpha virt. eigenvalues -- 3.56028 3.57022 3.57280 3.58260 3.59342 Alpha virt. eigenvalues -- 3.61880 3.63289 3.65016 3.66589 3.66780 Alpha virt. eigenvalues -- 3.68230 3.68852 3.70272 3.72339 3.73268 Alpha virt. eigenvalues -- 3.73719 3.75498 3.76165 3.77720 3.78131 Alpha virt. eigenvalues -- 3.79427 3.81386 3.83766 3.84564 3.85525 Alpha virt. eigenvalues -- 3.87331 3.89271 3.89854 3.90210 3.90802 Alpha virt. eigenvalues -- 3.92788 3.93787 3.94612 3.97679 3.98206 Alpha virt. eigenvalues -- 4.00062 4.01319 4.02079 4.03380 4.04471 Alpha virt. eigenvalues -- 4.05298 4.06392 4.07258 4.08623 4.09481 Alpha virt. eigenvalues -- 4.12861 4.13475 4.14686 4.16389 4.17604 Alpha virt. eigenvalues -- 4.18711 4.20497 4.22311 4.24442 4.24757 Alpha virt. eigenvalues -- 4.25111 4.27934 4.30580 4.32745 4.35742 Alpha virt. eigenvalues -- 4.36559 4.37135 4.37541 4.39235 4.41101 Alpha virt. eigenvalues -- 4.41744 4.43548 4.45204 4.45920 4.48293 Alpha virt. eigenvalues -- 4.48708 4.50600 4.51284 4.53960 4.54480 Alpha virt. eigenvalues -- 4.56985 4.57636 4.60301 4.61747 4.62603 Alpha virt. eigenvalues -- 4.62937 4.64686 4.66542 4.67502 4.67775 Alpha virt. eigenvalues -- 4.69751 4.70715 4.71655 4.73549 4.74763 Alpha virt. eigenvalues -- 4.76563 4.78331 4.82508 4.85135 4.85532 Alpha virt. eigenvalues -- 4.88566 4.91325 4.91888 4.93578 4.96584 Alpha virt. eigenvalues -- 4.97083 4.97615 4.99711 5.00491 5.02010 Alpha virt. eigenvalues -- 5.03195 5.05477 5.07175 5.08153 5.08897 Alpha virt. eigenvalues -- 5.11967 5.12971 5.15293 5.17050 5.18323 Alpha virt. eigenvalues -- 5.19776 5.20085 5.22572 5.24137 5.26391 Alpha virt. eigenvalues -- 5.26929 5.28057 5.28419 5.30574 5.33128 Alpha virt. eigenvalues -- 5.34736 5.35887 5.38295 5.39851 5.45404 Alpha virt. eigenvalues -- 5.46853 5.49203 5.52658 5.53309 5.54194 Alpha virt. eigenvalues -- 5.57103 5.60553 5.62071 5.64198 5.67015 Alpha virt. eigenvalues -- 5.72784 5.79129 5.79517 5.81561 5.84720 Alpha virt. eigenvalues -- 5.86296 5.90505 5.91242 5.94887 5.95441 Alpha virt. eigenvalues -- 5.97072 5.99677 6.02801 6.03515 6.06594 Alpha virt. eigenvalues -- 6.15817 6.19741 6.21090 6.23468 6.27232 Alpha virt. eigenvalues -- 6.28983 6.30972 6.33129 6.39212 6.41003 Alpha virt. eigenvalues -- 6.44615 6.48209 6.50305 6.51818 6.52510 Alpha virt. eigenvalues -- 6.55224 6.58080 6.59334 6.60658 6.63217 Alpha virt. eigenvalues -- 6.64489 6.66189 6.67398 6.71716 6.73862 Alpha virt. eigenvalues -- 6.75963 6.78025 6.80310 6.82625 6.88610 Alpha virt. eigenvalues -- 6.89211 6.91096 6.93314 6.95254 6.96984 Alpha virt. eigenvalues -- 6.99867 7.05228 7.08297 7.10524 7.15363 Alpha virt. eigenvalues -- 7.16955 7.19788 7.20359 7.25446 7.31815 Alpha virt. eigenvalues -- 7.34096 7.43890 7.47662 7.50953 7.68826 Alpha virt. eigenvalues -- 7.78556 7.87489 7.92145 8.10494 8.28348 Alpha virt. eigenvalues -- 8.32987 13.30434 14.56694 14.83082 15.35280 Alpha virt. eigenvalues -- 17.14681 17.31011 17.41793 18.08679 18.85628 Beta occ. eigenvalues -- -19.36294 -19.32062 -19.31768 -19.30793 -10.36693 Beta occ. eigenvalues -- -10.35906 -10.29996 -10.29984 -10.29421 -1.26344 Beta occ. eigenvalues -- -1.22559 -1.02924 -0.96647 -0.88234 -0.83802 Beta occ. eigenvalues -- -0.80737 -0.72356 -0.67747 -0.63527 -0.60912 Beta occ. eigenvalues -- -0.58363 -0.57181 -0.55764 -0.54171 -0.52539 Beta occ. eigenvalues -- -0.50378 -0.49170 -0.48490 -0.48117 -0.46460 Beta occ. eigenvalues -- -0.44943 -0.43637 -0.42944 -0.41218 -0.35875 Beta occ. eigenvalues -- -0.34742 Beta virt. eigenvalues -- -0.03506 0.02870 0.03215 0.03711 0.04334 Beta virt. eigenvalues -- 0.05296 0.05654 0.05847 0.06389 0.06740 Beta virt. eigenvalues -- 0.07627 0.08350 0.08760 0.10614 0.10721 Beta virt. eigenvalues -- 0.11221 0.11540 0.11879 0.12165 0.12881 Beta virt. eigenvalues -- 0.13070 0.13341 0.13562 0.14016 0.14405 Beta virt. eigenvalues -- 0.14862 0.15346 0.15595 0.16104 0.17008 Beta virt. eigenvalues -- 0.17305 0.17844 0.18538 0.19017 0.19469 Beta virt. eigenvalues -- 0.19924 0.20654 0.21580 0.22037 0.22222 Beta virt. eigenvalues -- 0.23041 0.23970 0.24420 0.24609 0.24729 Beta virt. eigenvalues -- 0.25465 0.26428 0.26828 0.27179 0.27818 Beta virt. eigenvalues -- 0.28251 0.28792 0.28912 0.29225 0.29455 Beta virt. eigenvalues -- 0.30368 0.30628 0.30664 0.31312 0.31423 Beta virt. eigenvalues -- 0.32150 0.33038 0.33593 0.34032 0.34538 Beta virt. eigenvalues -- 0.35203 0.35569 0.36778 0.36923 0.37500 Beta virt. eigenvalues -- 0.37981 0.38115 0.38589 0.38958 0.39009 Beta virt. eigenvalues -- 0.40139 0.40321 0.40696 0.41170 0.41476 Beta virt. eigenvalues -- 0.41818 0.42188 0.42544 0.43170 0.43450 Beta virt. eigenvalues -- 0.43788 0.44830 0.45177 0.45408 0.46560 Beta virt. eigenvalues -- 0.47171 0.47566 0.48352 0.48873 0.49496 Beta virt. eigenvalues -- 0.50355 0.50515 0.51367 0.51717 0.52177 Beta virt. eigenvalues -- 0.52706 0.53131 0.54142 0.54609 0.55287 Beta virt. eigenvalues -- 0.56030 0.56404 0.56777 0.57641 0.57847 Beta virt. eigenvalues -- 0.58108 0.59286 0.59650 0.60317 0.60943 Beta virt. eigenvalues -- 0.61802 0.62674 0.63505 0.64119 0.64684 Beta virt. eigenvalues -- 0.65436 0.65801 0.66758 0.67041 0.67753 Beta virt. eigenvalues -- 0.68221 0.69988 0.70363 0.71303 0.72157 Beta virt. eigenvalues -- 0.72807 0.73232 0.74269 0.75746 0.75980 Beta virt. eigenvalues -- 0.76224 0.77120 0.77757 0.78553 0.78985 Beta virt. eigenvalues -- 0.80128 0.80579 0.80883 0.81645 0.82445 Beta virt. eigenvalues -- 0.82715 0.82909 0.83689 0.84386 0.85238 Beta virt. eigenvalues -- 0.85598 0.86097 0.86673 0.87309 0.87785 Beta virt. eigenvalues -- 0.88328 0.88912 0.89576 0.89874 0.90590 Beta virt. eigenvalues -- 0.90817 0.91617 0.92087 0.92468 0.93379 Beta virt. eigenvalues -- 0.94118 0.94886 0.95251 0.96347 0.96878 Beta virt. eigenvalues -- 0.97475 0.98082 0.99046 0.99219 0.99856 Beta virt. eigenvalues -- 1.00595 1.01094 1.01668 1.02108 1.03029 Beta virt. eigenvalues -- 1.03468 1.04512 1.05225 1.05850 1.06266 Beta virt. eigenvalues -- 1.07052 1.07455 1.08487 1.08603 1.09021 Beta virt. eigenvalues -- 1.09991 1.10636 1.11602 1.12483 1.13141 Beta virt. eigenvalues -- 1.14021 1.15193 1.15603 1.16421 1.17253 Beta virt. eigenvalues -- 1.17548 1.18042 1.18947 1.20411 1.20707 Beta virt. eigenvalues -- 1.21217 1.22426 1.22929 1.24255 1.24899 Beta virt. eigenvalues -- 1.25398 1.25914 1.26572 1.26812 1.28211 Beta virt. eigenvalues -- 1.28378 1.29838 1.30724 1.32569 1.34252 Beta virt. eigenvalues -- 1.34525 1.34875 1.35831 1.36370 1.38422 Beta virt. eigenvalues -- 1.38823 1.39553 1.40154 1.41382 1.41572 Beta virt. eigenvalues -- 1.42628 1.43023 1.43764 1.45470 1.46002 Beta virt. eigenvalues -- 1.46582 1.46788 1.47589 1.48896 1.49307 Beta virt. eigenvalues -- 1.49883 1.50106 1.51069 1.51601 1.52730 Beta virt. eigenvalues -- 1.53443 1.54873 1.55641 1.56200 1.56566 Beta virt. eigenvalues -- 1.57446 1.58415 1.58658 1.60091 1.60623 Beta virt. eigenvalues -- 1.61074 1.61581 1.62618 1.62843 1.63953 Beta virt. eigenvalues -- 1.64482 1.65208 1.66540 1.67471 1.67828 Beta virt. eigenvalues -- 1.69025 1.69466 1.70104 1.70300 1.71075 Beta virt. eigenvalues -- 1.72218 1.73539 1.73857 1.75226 1.75474 Beta virt. eigenvalues -- 1.77519 1.77651 1.78331 1.79186 1.79718 Beta virt. eigenvalues -- 1.80747 1.81422 1.81692 1.83107 1.83616 Beta virt. eigenvalues -- 1.84311 1.85579 1.86144 1.87085 1.88411 Beta virt. eigenvalues -- 1.88944 1.89752 1.90399 1.90706 1.91762 Beta virt. eigenvalues -- 1.92333 1.93446 1.95216 1.97349 1.98614 Beta virt. eigenvalues -- 1.99591 2.00958 2.01119 2.01900 2.02998 Beta virt. eigenvalues -- 2.05268 2.05478 2.06092 2.07293 2.08371 Beta virt. eigenvalues -- 2.09026 2.10452 2.11773 2.12319 2.12682 Beta virt. eigenvalues -- 2.13208 2.13839 2.14466 2.15720 2.16621 Beta virt. eigenvalues -- 2.18533 2.19093 2.19617 2.21339 2.22365 Beta virt. eigenvalues -- 2.23508 2.25217 2.25766 2.27655 2.28272 Beta virt. eigenvalues -- 2.28802 2.29780 2.30217 2.31517 2.32650 Beta virt. eigenvalues -- 2.34774 2.35533 2.37581 2.38582 2.40303 Beta virt. eigenvalues -- 2.40795 2.41638 2.42527 2.42664 2.43431 Beta virt. eigenvalues -- 2.47072 2.48903 2.50474 2.51844 2.53121 Beta virt. eigenvalues -- 2.53383 2.55588 2.58382 2.59166 2.60021 Beta virt. eigenvalues -- 2.62250 2.64222 2.65318 2.66743 2.68913 Beta virt. eigenvalues -- 2.70567 2.71563 2.73535 2.74847 2.77268 Beta virt. eigenvalues -- 2.77542 2.80098 2.82382 2.83965 2.86256 Beta virt. eigenvalues -- 2.88010 2.90050 2.91692 2.93040 2.95546 Beta virt. eigenvalues -- 2.97264 2.98470 3.00790 3.03421 3.04680 Beta virt. eigenvalues -- 3.08608 3.10281 3.12466 3.13709 3.17119 Beta virt. eigenvalues -- 3.19687 3.21649 3.22074 3.23817 3.25215 Beta virt. eigenvalues -- 3.27545 3.28721 3.30147 3.30864 3.32431 Beta virt. eigenvalues -- 3.33129 3.33364 3.36811 3.37752 3.38484 Beta virt. eigenvalues -- 3.41216 3.42984 3.44518 3.45539 3.46712 Beta virt. eigenvalues -- 3.46987 3.48550 3.51455 3.51878 3.52109 Beta virt. eigenvalues -- 3.54856 3.56103 3.57091 3.57355 3.58288 Beta virt. eigenvalues -- 3.59474 3.61895 3.63323 3.65052 3.66615 Beta virt. eigenvalues -- 3.66812 3.68289 3.68883 3.70297 3.72373 Beta virt. eigenvalues -- 3.73295 3.73791 3.75513 3.76182 3.77746 Beta virt. eigenvalues -- 3.78175 3.79464 3.81449 3.83827 3.84579 Beta virt. eigenvalues -- 3.85554 3.87386 3.89330 3.90036 3.90265 Beta virt. eigenvalues -- 3.90883 3.92920 3.93893 3.94676 3.97803 Beta virt. eigenvalues -- 3.98238 4.00262 4.01410 4.02107 4.03414 Beta virt. eigenvalues -- 4.04505 4.05335 4.06487 4.07329 4.08675 Beta virt. eigenvalues -- 4.09508 4.12978 4.13542 4.14822 4.16646 Beta virt. eigenvalues -- 4.17756 4.18877 4.20670 4.22393 4.24513 Beta virt. eigenvalues -- 4.24887 4.25153 4.28001 4.30685 4.33081 Beta virt. eigenvalues -- 4.36427 4.36910 4.37499 4.38826 4.39305 Beta virt. eigenvalues -- 4.41340 4.42365 4.43616 4.45303 4.46193 Beta virt. eigenvalues -- 4.48672 4.48923 4.50702 4.51601 4.54148 Beta virt. eigenvalues -- 4.54522 4.57149 4.57820 4.60352 4.61951 Beta virt. eigenvalues -- 4.62871 4.63297 4.65014 4.66783 4.67808 Beta virt. eigenvalues -- 4.68004 4.69892 4.70856 4.71777 4.73930 Beta virt. eigenvalues -- 4.75118 4.76691 4.78640 4.82834 4.85200 Beta virt. eigenvalues -- 4.85787 4.88813 4.91484 4.91981 4.93632 Beta virt. eigenvalues -- 4.96656 4.97182 4.97673 4.99772 5.00509 Beta virt. eigenvalues -- 5.02048 5.03281 5.05496 5.07216 5.08173 Beta virt. eigenvalues -- 5.08943 5.12019 5.13020 5.15387 5.17079 Beta virt. eigenvalues -- 5.18456 5.19825 5.20109 5.22595 5.24196 Beta virt. eigenvalues -- 5.26452 5.27001 5.28124 5.28443 5.30607 Beta virt. eigenvalues -- 5.33138 5.34810 5.35953 5.38348 5.39878 Beta virt. eigenvalues -- 5.45515 5.46921 5.49223 5.52793 5.53340 Beta virt. eigenvalues -- 5.54349 5.57128 5.60613 5.62128 5.64229 Beta virt. eigenvalues -- 5.67366 5.73026 5.79254 5.79662 5.81632 Beta virt. eigenvalues -- 5.85176 5.86963 5.90749 5.91595 5.95234 Beta virt. eigenvalues -- 5.95780 5.98252 6.00314 6.03053 6.03933 Beta virt. eigenvalues -- 6.07088 6.15856 6.22192 6.23353 6.27020 Beta virt. eigenvalues -- 6.28325 6.30261 6.31132 6.33799 6.39371 Beta virt. eigenvalues -- 6.41380 6.45456 6.49739 6.51739 6.52582 Beta virt. eigenvalues -- 6.53501 6.55304 6.58359 6.60230 6.61791 Beta virt. eigenvalues -- 6.64340 6.65533 6.66447 6.69027 6.72020 Beta virt. eigenvalues -- 6.74049 6.80296 6.81381 6.82704 6.83338 Beta virt. eigenvalues -- 6.88665 6.90763 6.91219 6.93615 6.96992 Beta virt. eigenvalues -- 6.99519 7.01910 7.05646 7.08419 7.14092 Beta virt. eigenvalues -- 7.16897 7.17599 7.19890 7.21380 7.28029 Beta virt. eigenvalues -- 7.32156 7.35575 7.46959 7.47675 7.50987 Beta virt. eigenvalues -- 7.68843 7.79561 7.87499 7.93372 8.10498 Beta virt. eigenvalues -- 8.29286 8.33043 13.33383 14.56952 14.84231 Beta virt. eigenvalues -- 15.35283 17.14668 17.31036 17.41797 18.08683 Beta virt. eigenvalues -- 18.85639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.401164 0.322024 -0.010378 -0.037916 -0.015887 0.012663 2 C 0.322024 6.042550 0.392353 0.448962 -0.178758 -0.084563 3 H -0.010378 0.392353 0.383596 -0.000927 -0.016561 -0.001731 4 H -0.037916 0.448962 -0.000927 0.463086 -0.046727 -0.059692 5 C -0.015887 -0.178758 -0.016561 -0.046727 5.717246 0.341015 6 H 0.012663 -0.084563 -0.001731 -0.059692 0.341015 0.604105 7 C -0.007056 0.059051 -0.006072 -0.004100 -0.057882 -0.026981 8 H 0.010268 0.029261 0.002198 0.001032 -0.169030 -0.034974 9 H 0.008667 -0.041195 -0.023113 -0.008835 -0.029888 0.029844 10 C -0.015382 -0.009635 0.005528 0.017242 0.061926 -0.064656 11 H -0.002626 0.020967 -0.000829 0.005826 -0.028846 -0.010210 12 C 0.002959 -0.002891 -0.001292 -0.004659 -0.021833 0.029155 13 H 0.011104 0.007294 -0.000307 -0.003011 -0.027209 0.006623 14 H -0.001742 -0.002284 0.000292 0.000315 -0.001879 0.000081 15 H -0.001010 -0.005906 0.000029 -0.000800 0.013972 0.005497 16 O -0.003274 0.036175 0.011476 0.036863 -0.208740 -0.078504 17 O 0.000679 -0.019819 -0.005105 -0.005436 -0.049079 -0.020570 18 H 0.000493 0.004526 0.000065 -0.001037 -0.005838 0.008185 19 O 0.002604 0.004661 0.000306 -0.000550 -0.001222 0.003545 20 O -0.004644 -0.005091 -0.000716 -0.000252 0.014859 0.001465 7 8 9 10 11 12 1 H -0.007056 0.010268 0.008667 -0.015382 -0.002626 0.002959 2 C 0.059051 0.029261 -0.041195 -0.009635 0.020967 -0.002891 3 H -0.006072 0.002198 -0.023113 0.005528 -0.000829 -0.001292 4 H -0.004100 0.001032 -0.008835 0.017242 0.005826 -0.004659 5 C -0.057882 -0.169030 -0.029888 0.061926 -0.028846 -0.021833 6 H -0.026981 -0.034974 0.029844 -0.064656 -0.010210 0.029155 7 C 5.877201 0.447130 0.374622 -0.133625 -0.050382 0.030323 8 H 0.447130 0.677698 -0.077678 -0.074285 0.013883 -0.032232 9 H 0.374622 -0.077678 0.710421 -0.188352 -0.030536 0.036105 10 C -0.133625 -0.074285 -0.188352 5.983709 0.283958 -0.160738 11 H -0.050382 0.013883 -0.030536 0.283958 0.623897 -0.071712 12 C 0.030323 -0.032232 0.036105 -0.160738 -0.071712 6.020192 13 H 0.002595 0.017284 0.006956 -0.026716 0.019167 0.317506 14 H -0.026296 -0.024263 0.001215 -0.003882 -0.002123 0.410065 15 H -0.008551 -0.009568 0.003460 -0.026848 -0.062207 0.441649 16 O 0.067270 0.017129 0.019775 -0.009791 0.002006 0.005023 17 O 0.014213 -0.018107 -0.020640 0.022453 0.002698 -0.006879 18 H 0.002421 0.006299 -0.001493 -0.000409 0.000089 0.001293 19 O 0.051710 0.007558 0.011539 -0.110564 -0.085118 0.029751 20 O 0.041391 -0.007369 -0.018480 -0.109017 0.044047 -0.011909 13 14 15 16 17 18 1 H 0.011104 -0.001742 -0.001010 -0.003274 0.000679 0.000493 2 C 0.007294 -0.002284 -0.005906 0.036175 -0.019819 0.004526 3 H -0.000307 0.000292 0.000029 0.011476 -0.005105 0.000065 4 H -0.003011 0.000315 -0.000800 0.036863 -0.005436 -0.001037 5 C -0.027209 -0.001879 0.013972 -0.208740 -0.049079 -0.005838 6 H 0.006623 0.000081 0.005497 -0.078504 -0.020570 0.008185 7 C 0.002595 -0.026296 -0.008551 0.067270 0.014213 0.002421 8 H 0.017284 -0.024263 -0.009568 0.017129 -0.018107 0.006299 9 H 0.006956 0.001215 0.003460 0.019775 -0.020640 -0.001493 10 C -0.026716 -0.003882 -0.026848 -0.009791 0.022453 -0.000409 11 H 0.019167 -0.002123 -0.062207 0.002006 0.002698 0.000089 12 C 0.317506 0.410065 0.441649 0.005023 -0.006879 0.001293 13 H 0.397937 -0.028015 -0.031374 0.003452 -0.004089 -0.000206 14 H -0.028015 0.417006 -0.010851 -0.000381 0.002085 0.000234 15 H -0.031374 -0.010851 0.476852 -0.000284 -0.000730 -0.000024 16 O 0.003452 -0.000381 -0.000284 8.744633 -0.125193 0.021628 17 O -0.004089 0.002085 -0.000730 -0.125193 8.364652 0.188894 18 H -0.000206 0.000234 -0.000024 0.021628 0.188894 0.587391 19 O -0.002569 0.011373 0.028355 0.000022 -0.000757 0.000115 20 O -0.001716 -0.004005 -0.003489 -0.000443 -0.000262 0.000020 19 20 1 H 0.002604 -0.004644 2 C 0.004661 -0.005091 3 H 0.000306 -0.000716 4 H -0.000550 -0.000252 5 C -0.001222 0.014859 6 H 0.003545 0.001465 7 C 0.051710 0.041391 8 H 0.007558 -0.007369 9 H 0.011539 -0.018480 10 C -0.110564 -0.109017 11 H -0.085118 0.044047 12 C 0.029751 -0.011909 13 H -0.002569 -0.001716 14 H 0.011373 -0.004005 15 H 0.028355 -0.003489 16 O 0.000022 -0.000443 17 O -0.000757 -0.000262 18 H 0.000115 0.000020 19 O 8.554392 -0.235463 20 O -0.235463 8.668186 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002152 0.000200 -0.000376 0.002117 0.002600 -0.000439 2 C 0.000200 0.005280 0.001528 -0.003349 0.003203 0.000514 3 H -0.000376 0.001528 0.002769 -0.002722 0.001691 0.000364 4 H 0.002117 -0.003349 -0.002722 0.002551 -0.006449 -0.000008 5 C 0.002600 0.003203 0.001691 -0.006449 0.017799 0.007000 6 H -0.000439 0.000514 0.000364 -0.000008 0.007000 0.002074 7 C -0.003167 -0.002574 0.000268 0.005058 0.017802 -0.004492 8 H 0.000080 -0.000435 -0.000359 0.000566 -0.009321 -0.001736 9 H -0.000110 -0.002982 -0.002121 0.001772 -0.017706 -0.002187 10 C 0.001331 0.000020 0.000024 -0.001379 -0.002984 0.002830 11 H 0.001005 0.001108 -0.000158 -0.000382 -0.005534 -0.000199 12 C -0.000396 -0.001378 -0.000608 0.001046 -0.006530 -0.001407 13 H -0.000381 -0.000262 -0.000231 0.000635 -0.001161 -0.001075 14 H 0.000209 0.000279 -0.000067 0.000046 -0.003033 -0.000810 15 H -0.000192 -0.000246 0.000047 -0.000046 0.001889 0.000682 16 O -0.000202 -0.000550 -0.000268 0.000942 -0.001041 -0.000565 17 O 0.000016 0.000087 0.000048 -0.000098 -0.000414 0.000128 18 H -0.000007 -0.000013 0.000002 0.000012 -0.000176 -0.000079 19 O -0.000375 -0.000496 -0.000080 0.000087 -0.001910 -0.000159 20 O 0.000299 0.000178 0.000259 -0.000039 0.004631 0.000175 7 8 9 10 11 12 1 H -0.003167 0.000080 -0.000110 0.001331 0.001005 -0.000396 2 C -0.002574 -0.000435 -0.002982 0.000020 0.001108 -0.001378 3 H 0.000268 -0.000359 -0.002121 0.000024 -0.000158 -0.000608 4 H 0.005058 0.000566 0.001772 -0.001379 -0.000382 0.001046 5 C 0.017802 -0.009321 -0.017706 -0.002984 -0.005534 -0.006530 6 H -0.004492 -0.001736 -0.002187 0.002830 -0.000199 -0.001407 7 C 0.023974 -0.015147 -0.022173 0.016627 0.000026 0.003489 8 H -0.015147 0.012855 0.008608 -0.002237 0.000739 0.001144 9 H -0.022173 0.008608 0.025255 0.001222 0.003759 0.003733 10 C 0.016627 -0.002237 0.001222 -0.027273 0.009018 -0.006993 11 H 0.000026 0.000739 0.003759 0.009018 0.002645 -0.003807 12 C 0.003489 0.001144 0.003733 -0.006993 -0.003807 0.009921 13 H -0.006550 0.001046 0.001082 0.005130 0.000819 -0.000792 14 H 0.002051 0.001887 0.001059 0.000674 0.000474 -0.001073 15 H 0.003183 -0.000957 -0.000641 -0.010561 -0.000470 0.003340 16 O 0.000995 0.000052 0.000076 -0.000460 0.000076 0.000354 17 O 0.000292 0.000536 0.000123 -0.000607 -0.000055 0.000002 18 H 0.000076 -0.000055 0.000025 0.000155 0.000005 0.000008 19 O -0.018651 0.013580 0.006951 -0.015729 -0.005287 0.008056 20 O 0.008554 -0.007078 -0.011067 0.017126 -0.003935 -0.002317 13 14 15 16 17 18 1 H -0.000381 0.000209 -0.000192 -0.000202 0.000016 -0.000007 2 C -0.000262 0.000279 -0.000246 -0.000550 0.000087 -0.000013 3 H -0.000231 -0.000067 0.000047 -0.000268 0.000048 0.000002 4 H 0.000635 0.000046 -0.000046 0.000942 -0.000098 0.000012 5 C -0.001161 -0.003033 0.001889 -0.001041 -0.000414 -0.000176 6 H -0.001075 -0.000810 0.000682 -0.000565 0.000128 -0.000079 7 C -0.006550 0.002051 0.003183 0.000995 0.000292 0.000076 8 H 0.001046 0.001887 -0.000957 0.000052 0.000536 -0.000055 9 H 0.001082 0.001059 -0.000641 0.000076 0.000123 0.000025 10 C 0.005130 0.000674 -0.010561 -0.000460 -0.000607 0.000155 11 H 0.000819 0.000474 -0.000470 0.000076 -0.000055 0.000005 12 C -0.000792 -0.001073 0.003340 0.000354 0.000002 0.000008 13 H -0.002123 0.006053 -0.002155 -0.000006 0.000086 -0.000023 14 H 0.006053 -0.003298 -0.004586 0.000024 -0.000054 0.000000 15 H -0.002155 -0.004586 0.007664 0.000010 -0.000014 0.000012 16 O -0.000006 0.000024 0.000010 0.001830 -0.000124 0.000034 17 O 0.000086 -0.000054 -0.000014 -0.000124 -0.000059 0.000020 18 H -0.000023 0.000000 0.000012 0.000034 0.000020 0.000032 19 O -0.000597 -0.000561 0.004122 -0.000098 0.000194 -0.000045 20 O 0.000248 -0.000083 -0.000411 0.000151 -0.000043 0.000030 19 20 1 H -0.000375 0.000299 2 C -0.000496 0.000178 3 H -0.000080 0.000259 4 H 0.000087 -0.000039 5 C -0.001910 0.004631 6 H -0.000159 0.000175 7 C -0.018651 0.008554 8 H 0.013580 -0.007078 9 H 0.006951 -0.011067 10 C -0.015729 0.017126 11 H -0.005287 -0.003935 12 C 0.008056 -0.002317 13 H -0.000597 0.000248 14 H -0.000561 -0.000083 15 H 0.004122 -0.000411 16 O -0.000098 0.000151 17 O 0.000194 -0.000043 18 H -0.000045 0.000030 19 O 0.450014 -0.153800 20 O -0.153800 0.859832 Mulliken charges and spin densities: 1 2 1 H 0.327289 0.000060 2 C -1.017684 0.000110 3 H 0.271187 0.000011 4 H 0.200616 0.000361 5 C 0.710363 0.000355 6 H 0.339701 0.000610 7 C -0.646981 0.009640 8 H 0.217764 0.003766 9 H 0.237605 -0.005323 10 C 0.559082 -0.014067 11 H 0.328052 -0.000154 12 C -1.009878 0.005791 13 H 0.335294 -0.000257 14 H 0.263055 -0.000808 15 H 0.191827 0.000672 16 O -0.538840 0.001230 17 O -0.319008 0.000067 18 H 0.187355 0.000011 19 O -0.269690 0.285217 20 O -0.367111 0.712708 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.218591 0.000542 5 C 1.050064 0.000965 7 C -0.191612 0.008083 10 C 0.887134 -0.014222 12 C -0.219702 0.005398 16 O -0.538840 0.001230 17 O -0.131653 0.000078 19 O -0.269690 0.285217 20 O -0.367111 0.712708 Electronic spatial extent (au): = 1584.7361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9746 Y= 0.5016 Z= 1.5331 Tot= 1.8846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.6241 YY= -50.8395 ZZ= -53.5923 XY= -2.0973 XZ= -7.6720 YZ= 3.2190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.6055 YY= 6.1792 ZZ= 3.4263 XY= -2.0973 XZ= -7.6720 YZ= 3.2190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7245 YYY= -12.5609 ZZZ= -4.7284 XYY= 9.0207 XXY= -1.3405 XXZ= 5.7862 XZZ= 7.9517 YZZ= -5.5460 YYZ= -8.2485 XYZ= 9.0835 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1336.1749 YYYY= -344.2549 ZZZZ= -334.5820 XXXY= -35.8113 XXXZ= -52.7418 YYYX= -29.4296 YYYZ= 13.9644 ZZZX= -5.5052 ZZZY= 4.8771 XXYY= -242.7140 XXZZ= -262.4308 YYZZ= -109.5943 XXYZ= 26.4842 YYXZ= -15.9636 ZZXY= -12.1580 N-N= 4.863642471614D+02 E-N=-2.139369851866D+03 KE= 4.946839529006D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02493 -0.00890 -0.00832 2 C(13) 0.00024 0.26647 0.09508 0.08888 3 H(1) 0.00000 -0.01676 -0.00598 -0.00559 4 H(1) 0.00002 0.09895 0.03531 0.03301 5 C(13) 0.00011 0.12368 0.04413 0.04125 6 H(1) 0.00004 0.18118 0.06465 0.06044 7 C(13) 0.00420 4.72467 1.68588 1.57598 8 H(1) -0.00011 -0.48629 -0.17352 -0.16221 9 H(1) -0.00027 -1.21863 -0.43484 -0.40649 10 C(13) -0.01001 -11.25026 -4.01437 -3.75268 11 H(1) 0.00239 10.67265 3.80827 3.56001 12 C(13) 0.00084 0.93987 0.33537 0.31351 13 H(1) -0.00032 -1.43512 -0.51209 -0.47870 14 H(1) -0.00012 -0.52884 -0.18870 -0.17640 15 H(1) -0.00009 -0.40883 -0.14588 -0.13637 16 O(17) 0.00028 -0.17246 -0.06154 -0.05753 17 O(17) 0.00006 -0.03402 -0.01214 -0.01135 18 H(1) 0.00000 0.00457 0.00163 0.00153 19 O(17) 0.04020 -24.37102 -8.69618 -8.12930 20 O(17) 0.03800 -23.03753 -8.22036 -7.68449 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000882 0.000091 -0.000973 2 Atom 0.001675 -0.000392 -0.001283 3 Atom 0.001759 -0.000230 -0.001529 4 Atom 0.000949 -0.000307 -0.000641 5 Atom 0.003124 -0.001486 -0.001638 6 Atom 0.001781 -0.001528 -0.000253 7 Atom 0.017420 -0.015734 -0.001685 8 Atom 0.006710 -0.001893 -0.004817 9 Atom 0.014424 -0.008504 -0.005919 10 Atom 0.006106 -0.008852 0.002747 11 Atom -0.001774 0.001060 0.000714 12 Atom -0.002242 -0.005116 0.007358 13 Atom -0.000627 -0.002146 0.002773 14 Atom -0.001911 -0.002602 0.004513 15 Atom -0.004514 -0.004705 0.009219 16 Atom 0.007989 -0.003847 -0.004142 17 Atom 0.001870 -0.001040 -0.000830 18 Atom 0.001413 -0.000558 -0.000854 19 Atom 0.213243 0.061474 -0.274717 20 Atom 0.403127 0.090370 -0.493497 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002022 0.001305 0.001076 2 Atom 0.001805 0.000886 0.000447 3 Atom 0.002037 0.000089 -0.000010 4 Atom 0.000896 0.000522 0.000269 5 Atom 0.001633 0.001833 0.000380 6 Atom 0.000362 0.001983 0.000274 7 Atom 0.001162 -0.011484 -0.000803 8 Atom -0.005321 0.002233 -0.000657 9 Atom 0.001640 -0.000727 -0.001222 10 Atom 0.005834 0.010132 0.002615 11 Atom 0.010225 0.008926 0.009268 12 Atom -0.001032 0.007094 -0.001241 13 Atom 0.000368 0.003018 0.000790 14 Atom -0.001743 0.004057 -0.003279 15 Atom -0.000021 0.000868 0.000845 16 Atom 0.000790 0.000947 -0.000139 17 Atom -0.000635 0.000406 -0.000035 18 Atom -0.000766 0.000026 0.000002 19 Atom -0.913009 -0.722485 0.730127 20 Atom -1.740647 -1.415943 1.298444 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.882 -0.315 -0.294 -0.2791 -0.2487 0.9275 1 H(1) Bbb -0.0016 -0.840 -0.300 -0.280 -0.6398 0.7684 0.0135 Bcc 0.0032 1.722 0.614 0.574 0.7161 0.5896 0.3736 Baa -0.0015 -0.207 -0.074 -0.069 -0.4076 0.3047 0.8608 2 C(13) Bbb -0.0014 -0.189 -0.067 -0.063 -0.3487 0.8193 -0.4552 Bcc 0.0030 0.396 0.141 0.132 0.8439 0.4857 0.2277 Baa -0.0016 -0.840 -0.300 -0.280 -0.3342 0.5122 0.7912 3 H(1) Bbb -0.0015 -0.778 -0.278 -0.260 -0.4110 0.6762 -0.6114 Bcc 0.0030 1.618 0.577 0.540 0.8482 0.5295 0.0154 Baa -0.0008 -0.425 -0.152 -0.142 -0.2609 -0.0528 0.9639 4 H(1) Bbb -0.0008 -0.413 -0.147 -0.138 -0.4434 0.8935 -0.0710 Bcc 0.0016 0.838 0.299 0.280 0.8575 0.4459 0.2565 Baa -0.0023 -0.313 -0.112 -0.104 -0.3960 0.3900 0.8313 5 C(13) Bbb -0.0019 -0.255 -0.091 -0.085 -0.1149 0.8772 -0.4662 Bcc 0.0042 0.568 0.203 0.190 0.9111 0.2801 0.3025 Baa -0.0016 -0.848 -0.303 -0.283 0.0980 0.9363 -0.3374 6 H(1) Bbb -0.0014 -0.773 -0.276 -0.258 -0.5198 0.3372 0.7849 Bcc 0.0030 1.621 0.578 0.541 0.8486 0.0985 0.5197 Baa -0.0158 -2.119 -0.756 -0.707 -0.0213 0.9990 0.0395 7 C(13) Bbb -0.0071 -0.948 -0.338 -0.316 0.4255 -0.0268 0.9045 Bcc 0.0229 3.067 1.094 1.023 0.9047 0.0361 -0.4245 Baa -0.0053 -2.844 -1.015 -0.949 -0.2924 -0.2778 0.9150 8 H(1) Bbb -0.0043 -2.287 -0.816 -0.763 0.3422 0.8631 0.3714 Bcc 0.0096 5.131 1.831 1.712 0.8930 -0.4218 0.1573 Baa -0.0091 -4.833 -1.725 -1.612 -0.0544 0.9347 0.3512 9 H(1) Bbb -0.0055 -2.942 -1.050 -0.981 0.0627 -0.3478 0.9355 Bcc 0.0146 7.775 2.774 2.594 0.9965 0.0729 -0.0397 Baa -0.0109 -1.468 -0.524 -0.490 -0.3759 0.9210 0.1023 10 C(13) Bbb -0.0053 -0.707 -0.252 -0.236 -0.5402 -0.3075 0.7834 Bcc 0.0162 2.175 0.776 0.726 0.7529 0.2392 0.6131 Baa -0.0108 -5.760 -2.055 -1.921 0.8095 -0.5598 -0.1770 11 H(1) Bbb -0.0082 -4.379 -1.562 -1.461 -0.2142 -0.5624 0.7987 Bcc 0.0190 10.139 3.618 3.382 0.5466 0.6086 0.5752 Baa -0.0061 -0.823 -0.294 -0.274 0.8409 0.3536 -0.4097 12 C(13) Bbb -0.0051 -0.690 -0.246 -0.230 -0.2713 0.9305 0.2463 Bcc 0.0113 1.513 0.540 0.505 0.4683 -0.0960 0.8784 Baa -0.0024 -1.296 -0.462 -0.432 0.7559 0.4199 -0.5023 13 H(1) Bbb -0.0022 -1.184 -0.422 -0.395 -0.4236 0.8987 0.1139 Bcc 0.0046 2.480 0.885 0.827 0.4993 0.1267 0.8571 Baa -0.0040 -2.153 -0.768 -0.718 0.6841 0.7280 -0.0454 14 H(1) Bbb -0.0038 -2.009 -0.717 -0.670 0.6006 -0.5976 -0.5312 Bcc 0.0078 4.162 1.485 1.388 0.4138 -0.3361 0.8461 Baa -0.0048 -2.551 -0.910 -0.851 0.3260 0.9422 -0.0771 15 H(1) Bbb -0.0045 -2.424 -0.865 -0.809 0.9433 -0.3296 -0.0392 Bcc 0.0093 4.975 1.775 1.659 0.0624 0.0599 0.9963 Baa -0.0043 0.312 0.111 0.104 -0.0968 0.4332 0.8961 16 O(17) Bbb -0.0038 0.275 0.098 0.092 -0.0251 0.8990 -0.4373 Bcc 0.0081 -0.587 -0.209 -0.196 0.9950 0.0648 0.0762 Baa -0.0012 0.085 0.030 0.028 0.2216 0.9618 -0.1606 17 O(17) Bbb -0.0009 0.064 0.023 0.021 -0.1013 0.1865 0.9772 Bcc 0.0021 -0.149 -0.053 -0.050 0.9699 -0.2003 0.1388 Baa -0.0009 -0.457 -0.163 -0.153 -0.0995 -0.2627 0.9597 18 H(1) Bbb -0.0008 -0.436 -0.156 -0.146 0.3088 0.9088 0.2807 Bcc 0.0017 0.894 0.319 0.298 0.9459 -0.3243 0.0093 Baa -0.8559 61.933 22.099 20.659 -0.0200 -0.6347 0.7725 19 O(17) Bbb -0.7559 54.698 19.518 18.245 0.7683 0.4847 0.4181 Bcc 1.6118 -116.631 -41.617 -38.904 0.6398 -0.6019 -0.4779 Baa -1.5384 111.321 39.722 37.133 0.3052 -0.3725 0.8764 20 O(17) Bbb -1.5007 108.592 38.748 36.222 0.6977 0.7139 0.0605 Bcc 3.0392 -219.913 -78.470 -73.355 0.6482 -0.5930 -0.4777 --------------------------------------------------------------------------------- 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 0.002459141 -0.002247393 -0.001803469 2 6 -0.000651156 -0.001022389 0.000299036 3 1 0.000145433 -0.001640974 0.003498556 4 1 -0.003485012 -0.001842110 -0.001079552 5 6 0.003505574 -0.001145424 -0.003330216 6 1 -0.001095878 0.000831783 -0.002838186 7 6 0.000104617 0.000874194 0.001051872 8 1 -0.000315691 0.003446369 0.000222450 9 1 0.000294462 -0.000498408 0.003542762 10 6 -0.003554999 -0.003064880 -0.003201194 11 1 0.001275699 -0.002742679 0.000531476 12 6 0.000546633 0.000343695 -0.000778289 13 1 -0.002218433 -0.001449790 -0.002799293 14 1 -0.000328397 0.003729418 -0.000943271 15 1 0.003609195 -0.000581015 -0.001899515 16 8 -0.004577705 -0.012834512 0.008265931 17 8 -0.001545335 0.011325006 -0.014597597 18 1 -0.001791893 0.005374906 0.010343604 19 8 0.001676507 0.011656774 -0.012969990 20 8 0.005947238 -0.008512570 0.018484884 ------------------------------------------------------------------- Cartesian Forces: Max 0.018484884 RMS 0.005309957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021140449 RMS 0.003955950 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 --- 0.00281 0.00363 0.00403 0.00477 0.00481 Eigenvalues --- 0.00622 0.01190 0.03361 0.03707 0.03934 Eigenvalues --- 0.04802 0.04907 0.05007 0.05588 0.05613 Eigenvalues --- 0.05663 0.05713 0.07835 0.08075 0.08614 Eigenvalues --- 0.12410 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16689 0.16926 Eigenvalues --- 0.19065 0.19415 0.22018 0.25000 0.25000 Eigenvalues --- 0.28819 0.29379 0.29663 0.30192 0.33927 Eigenvalues --- 0.34045 0.34119 0.34149 0.34170 0.34203 Eigenvalues --- 0.34224 0.34268 0.34322 0.34347 0.34472 Eigenvalues --- 0.36771 0.39872 0.52581 0.61476 RFO step: Lambda=-3.93084112D-03 EMin= 2.81316285D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04839933 RMS(Int)= 0.00136124 Iteration 2 RMS(Cart)= 0.00135997 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06989 -0.00373 0.00000 -0.01079 -0.01079 2.05910 R2 2.07080 -0.00379 0.00000 -0.01097 -0.01097 2.05983 R3 2.06789 -0.00406 0.00000 -0.01169 -0.01169 2.05620 R4 2.88641 -0.00687 0.00000 -0.02287 -0.02287 2.86354 R5 2.07454 -0.00306 0.00000 -0.00893 -0.00893 2.06561 R6 2.90382 -0.00765 0.00000 -0.02618 -0.02618 2.87765 R7 2.71728 -0.00964 0.00000 -0.02393 -0.02393 2.69334 R8 2.07129 -0.00344 0.00000 -0.00998 -0.00998 2.06131 R9 2.07255 -0.00357 0.00000 -0.01035 -0.01035 2.06220 R10 2.89219 -0.00772 0.00000 -0.02592 -0.02592 2.86628 R11 2.06748 -0.00297 0.00000 -0.00854 -0.00854 2.05895 R12 2.87581 -0.00683 0.00000 -0.02234 -0.02234 2.85348 R13 2.79841 -0.00980 0.00000 -0.02812 -0.02812 2.77029 R14 2.06954 -0.00377 0.00000 -0.01089 -0.01089 2.05865 R15 2.07044 -0.00379 0.00000 -0.01097 -0.01097 2.05947 R16 2.06879 -0.00409 0.00000 -0.01181 -0.01181 2.05699 R17 2.76193 -0.01752 0.00000 -0.04714 -0.04714 2.71479 R18 1.84047 -0.01177 0.00000 -0.02222 -0.02222 1.81825 R19 2.49791 -0.02114 0.00000 -0.03417 -0.03417 2.46374 A1 1.88853 0.00065 0.00000 0.00266 0.00264 1.89117 A2 1.88836 0.00055 0.00000 0.00361 0.00361 1.89197 A3 1.92796 -0.00069 0.00000 -0.00477 -0.00478 1.92318 A4 1.89593 0.00071 0.00000 0.00535 0.00535 1.90128 A5 1.93655 -0.00084 0.00000 -0.00525 -0.00526 1.93129 A6 1.92528 -0.00030 0.00000 -0.00116 -0.00116 1.92412 A7 1.91874 0.00029 0.00000 0.00049 0.00043 1.91917 A8 1.99389 -0.00152 0.00000 -0.01003 -0.01004 1.98384 A9 1.81521 0.00123 0.00000 0.00694 0.00691 1.82213 A10 1.93245 0.00034 0.00000 -0.00184 -0.00186 1.93059 A11 1.86851 0.00013 0.00000 0.00852 0.00851 1.87702 A12 1.92789 -0.00033 0.00000 -0.00240 -0.00237 1.92551 A13 1.89332 0.00081 0.00000 0.00221 0.00220 1.89552 A14 1.89584 0.00105 0.00000 0.00374 0.00371 1.89955 A15 2.00449 -0.00336 0.00000 -0.01721 -0.01723 1.98726 A16 1.88502 -0.00027 0.00000 0.00655 0.00653 1.89155 A17 1.89144 0.00109 0.00000 0.00428 0.00426 1.89570 A18 1.89054 0.00081 0.00000 0.00171 0.00169 1.89224 A19 1.94580 0.00032 0.00000 -0.00213 -0.00217 1.94363 A20 2.01591 -0.00163 0.00000 -0.01077 -0.01079 2.00512 A21 1.88263 0.00016 0.00000 0.00129 0.00131 1.88394 A22 1.94382 0.00040 0.00000 -0.00002 -0.00009 1.94373 A23 1.82970 0.00005 0.00000 0.00849 0.00848 1.83818 A24 1.83134 0.00089 0.00000 0.00577 0.00577 1.83711 A25 1.92498 -0.00095 0.00000 -0.00642 -0.00643 1.91855 A26 1.93805 -0.00073 0.00000 -0.00461 -0.00462 1.93343 A27 1.93005 -0.00027 0.00000 -0.00089 -0.00089 1.92916 A28 1.88733 0.00070 0.00000 0.00285 0.00283 1.89015 A29 1.88551 0.00066 0.00000 0.00428 0.00427 1.88978 A30 1.89649 0.00067 0.00000 0.00527 0.00527 1.90176 A31 1.87333 -0.00278 0.00000 -0.01096 -0.01096 1.86237 A32 1.74549 -0.00075 0.00000 -0.00458 -0.00458 1.74091 A33 1.95758 -0.00399 0.00000 -0.01573 -0.01573 1.94185 D1 -1.06215 0.00037 0.00000 0.00534 0.00535 -1.05680 D2 1.12258 -0.00010 0.00000 -0.00435 -0.00433 1.11825 D3 -3.05764 -0.00053 0.00000 -0.00822 -0.00822 -3.06587 D4 3.12666 0.00056 0.00000 0.00857 0.00856 3.13522 D5 -0.97180 0.00009 0.00000 -0.00113 -0.00112 -0.97292 D6 1.13116 -0.00034 0.00000 -0.00500 -0.00501 1.12615 D7 1.02476 0.00041 0.00000 0.00605 0.00605 1.03081 D8 -3.07370 -0.00006 0.00000 -0.00364 -0.00363 -3.07733 D9 -0.97074 -0.00049 0.00000 -0.00751 -0.00752 -0.97826 D10 3.00362 0.00071 0.00000 0.02352 0.02352 3.02714 D11 0.95875 0.00001 0.00000 0.01246 0.01245 0.97120 D12 -1.16077 0.00045 0.00000 0.01911 0.01911 -1.14166 D13 -1.10210 0.00020 0.00000 0.01493 0.01494 -1.08716 D14 3.13622 -0.00050 0.00000 0.00387 0.00387 3.14009 D15 1.01670 -0.00006 0.00000 0.01052 0.01053 1.02723 D16 0.96466 0.00036 0.00000 0.02283 0.02282 0.98748 D17 -1.08022 -0.00034 0.00000 0.01177 0.01176 -1.06846 D18 3.08345 0.00010 0.00000 0.01842 0.01841 3.10186 D19 2.89456 0.00085 0.00000 0.01286 0.01289 2.90744 D20 0.86359 -0.00010 0.00000 0.00540 0.00538 0.86897 D21 -1.24180 -0.00040 0.00000 0.00378 0.00377 -1.23803 D22 1.09612 -0.00017 0.00000 0.00537 0.00539 1.10151 D23 -1.14560 0.00040 0.00000 0.01685 0.01685 -1.12876 D24 3.09593 0.00016 0.00000 0.01517 0.01518 3.11110 D25 -3.06724 -0.00057 0.00000 -0.00015 -0.00015 -3.06739 D26 0.97422 0.00000 0.00000 0.01132 0.01131 0.98553 D27 -1.06743 -0.00025 0.00000 0.00965 0.00964 -1.05779 D28 -1.02628 0.00013 0.00000 0.01085 0.01086 -1.01543 D29 3.01518 0.00070 0.00000 0.02232 0.02231 3.03749 D30 0.97352 0.00045 0.00000 0.02065 0.02064 0.99417 D31 1.16355 -0.00026 0.00000 -0.00606 -0.00605 1.15750 D32 -0.92836 -0.00004 0.00000 -0.00244 -0.00244 -0.93079 D33 -3.03513 -0.00022 0.00000 -0.00542 -0.00541 -3.04054 D34 -1.07916 0.00035 0.00000 0.00643 0.00644 -1.07272 D35 3.11213 0.00057 0.00000 0.01006 0.01005 3.12217 D36 1.00535 0.00039 0.00000 0.00708 0.00708 1.01242 D37 -3.04935 -0.00037 0.00000 -0.00656 -0.00656 -3.05591 D38 1.14193 -0.00015 0.00000 -0.00294 -0.00295 1.13898 D39 -0.96485 -0.00033 0.00000 -0.00592 -0.00592 -0.97077 D40 -1.30653 -0.00041 0.00000 0.01538 0.01537 -1.29116 D41 0.76889 0.00007 0.00000 0.01790 0.01789 0.78678 D42 2.81855 0.00093 0.00000 0.02412 0.02414 2.84269 D43 2.27271 -0.00113 0.00000 -0.12945 -0.12945 2.14326 Item Value Threshold Converged? Maximum Force 0.021140 0.000450 NO RMS Force 0.003956 0.000300 NO Maximum Displacement 0.267660 0.001800 NO RMS Displacement 0.048287 0.001200 NO Predicted change in Energy=-2.030567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.475115 2.372530 0.619892 2 6 0 1.284571 1.907452 0.057955 3 1 0 1.172806 2.177493 -0.992148 4 1 0 2.229301 2.302789 0.425578 5 6 0 1.243442 0.402508 0.230145 6 1 0 1.362907 0.144287 1.285540 7 6 0 -0.011264 -0.244045 -0.341305 8 1 0 0.096670 -1.327732 -0.279572 9 1 0 -0.102877 0.033249 -1.392770 10 6 0 -1.287845 0.156852 0.372984 11 1 0 -1.478983 1.224986 0.274643 12 6 0 -1.376421 -0.287579 1.813373 13 1 0 -0.623761 0.228683 2.408142 14 1 0 -1.203113 -1.360172 1.898369 15 1 0 -2.356436 -0.053876 2.225451 16 8 0 2.399481 -0.064954 -0.460078 17 8 0 2.589007 -1.434013 -0.068177 18 1 0 2.566632 -1.855541 -0.932815 19 8 0 -2.409597 -0.501258 -0.303510 20 8 0 -2.667537 0.063703 -1.449835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089628 0.000000 3 H 1.767338 1.090014 0.000000 4 H 1.766293 1.088096 1.772520 0.000000 5 C 2.150167 1.515321 2.156285 2.149693 0.000000 6 H 2.489243 2.149849 3.059073 2.479779 1.093072 7 C 2.829652 2.543135 2.772988 3.477729 1.522784 8 H 3.826773 3.462867 3.735296 4.269195 2.137435 9 H 3.139605 2.746316 2.526984 3.727768 2.140743 10 C 2.842222 3.127486 3.464301 4.120453 2.547188 11 H 2.292281 2.854811 3.089339 3.864687 2.844301 12 C 3.453804 3.870469 4.521735 4.651582 3.137915 13 H 3.000241 3.461701 4.311320 4.046287 2.874079 14 H 4.287659 4.500340 5.149287 5.231430 3.446105 15 H 4.059920 4.669238 5.271385 5.460989 4.141093 16 O 3.287985 2.324170 2.610823 2.533683 1.425256 17 O 4.408146 3.589268 3.987772 3.786405 2.296159 18 H 4.966078 4.097001 4.267509 4.387565 2.863930 19 O 4.175272 4.424864 4.525875 5.469335 3.800826 20 O 4.414828 4.614325 4.407473 5.701727 4.269997 6 7 8 9 10 6 H 0.000000 7 C 2.164664 0.000000 8 H 2.493947 1.090797 0.000000 9 H 3.055191 1.091267 1.769547 0.000000 10 C 2.803462 1.516769 2.132299 2.130097 0.000000 11 H 3.204084 2.166020 3.050607 2.468637 1.089548 12 C 2.822948 2.551115 2.762668 3.464707 1.509995 13 H 2.283463 2.856235 3.188299 3.841411 2.141969 14 H 3.037007 2.771711 2.536516 3.739483 2.152984 15 H 3.841382 3.481987 3.730359 4.263524 2.148936 16 O 2.040943 2.420304 2.632514 2.672331 3.786762 17 O 2.413897 2.872635 2.503543 3.339707 4.213722 18 H 3.220150 3.097152 2.608836 3.302327 4.540026 19 O 4.144103 2.412382 2.639129 2.606365 1.465974 20 O 4.871678 2.894708 3.308541 2.565475 2.287989 11 12 13 14 15 11 H 0.000000 12 C 2.160106 0.000000 13 H 2.505162 1.089391 0.000000 14 H 3.065229 1.089824 1.766345 0.000000 15 H 2.492200 1.088510 1.765044 1.773005 0.000000 16 O 4.152859 4.413114 4.177666 4.496504 5.461771 17 O 4.871995 4.536426 4.383901 4.272345 5.623426 18 H 5.226337 5.054476 5.067996 4.740461 6.120233 19 O 2.044559 2.365229 3.327924 2.653603 2.568779 20 O 2.394799 3.526883 4.369007 3.922044 3.690303 16 17 18 19 20 16 O 0.000000 17 O 1.436603 0.000000 18 H 1.859468 0.962178 0.000000 19 O 4.831367 5.090329 5.195475 0.000000 20 O 5.164382 5.637675 5.598869 1.303754 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.472638 2.448221 0.113440 2 6 0 1.278991 1.875676 -0.344029 3 1 0 1.162409 1.923306 -1.426743 4 1 0 2.225810 2.336672 -0.070229 5 6 0 1.237416 0.438780 0.135345 6 1 0 1.361733 0.403794 1.220761 7 6 0 -0.020568 -0.309536 -0.284620 8 1 0 0.086744 -1.357327 -0.000970 9 1 0 -0.116998 -0.255128 -1.370256 10 6 0 -1.293362 0.232513 0.337283 11 1 0 -1.484066 1.257679 0.021401 12 6 0 -1.375392 0.095191 1.838781 13 1 0 -0.619445 0.721751 2.310735 14 1 0 -1.202585 -0.937060 2.142607 15 1 0 -2.353217 0.410717 2.198164 16 8 0 2.389729 -0.163212 -0.448722 17 8 0 2.579977 -1.422211 0.216527 18 1 0 2.553092 -2.013123 -0.542344 19 8 0 -2.418909 -0.549040 -0.183679 20 8 0 -2.681876 -0.232443 -1.420768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3962684 0.8234709 0.8131880 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 492.4359474416 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 = 492.4235988065 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.02D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994553 0.104226 -0.001320 -0.000637 Ang= 11.97 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) = -497.864671410 A.U. after 17 cycles NFock= 17 Conv=0.46D-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 0.000442333 0.000429120 -0.000065209 2 6 -0.000743696 0.000660798 0.000786584 3 1 -0.000039181 0.000102598 -0.000014184 4 1 -0.000073309 0.000232023 -0.000053090 5 6 0.002295436 0.001766118 -0.002818034 6 1 0.000250653 -0.000201939 -0.000048434 7 6 0.000025852 0.000367192 0.000266651 8 1 -0.000664473 -0.000084973 0.000042663 9 1 0.000348918 -0.000052726 -0.000063813 10 6 -0.003006516 -0.003211339 -0.000500426 11 1 -0.000154687 -0.000066591 -0.000083545 12 6 0.000493979 0.000563205 0.001060327 13 1 -0.000402887 -0.000163012 0.000288736 14 1 0.000063764 -0.000010439 0.000113636 15 1 0.000090518 -0.000087034 0.000244673 16 8 -0.001018244 -0.004730432 0.005658377 17 8 0.001287268 0.004434268 -0.005347076 18 1 0.000255268 -0.002154475 0.001424846 19 8 0.001166714 0.004918626 -0.003534636 20 8 -0.000617711 -0.002710988 0.002641955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658377 RMS 0.001852089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006727995 RMS 0.001184214 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= -1.97D-03 DEPred=-2.03D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4651D-01 Trust test= 9.69D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00362 0.00403 0.00477 0.00489 Eigenvalues --- 0.00622 0.01191 0.03461 0.03765 0.03996 Eigenvalues --- 0.04842 0.04965 0.05075 0.05632 0.05646 Eigenvalues --- 0.05699 0.05764 0.07729 0.07954 0.08440 Eigenvalues --- 0.12290 0.15657 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16175 0.16627 0.16835 Eigenvalues --- 0.19025 0.19349 0.22223 0.23994 0.25088 Eigenvalues --- 0.28990 0.29520 0.29978 0.31244 0.33937 Eigenvalues --- 0.34054 0.34124 0.34151 0.34171 0.34212 Eigenvalues --- 0.34245 0.34285 0.34322 0.34347 0.35431 Eigenvalues --- 0.36917 0.41100 0.52584 0.58772 RFO step: Lambda=-6.22986808D-04 EMin= 2.80343395D-03 Quartic linear search produced a step of -0.01807. Iteration 1 RMS(Cart)= 0.03559127 RMS(Int)= 0.00049750 Iteration 2 RMS(Cart)= 0.00061336 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05910 -0.00018 0.00019 -0.00230 -0.00211 2.05699 R2 2.05983 0.00004 0.00020 -0.00170 -0.00150 2.05833 R3 2.05620 0.00000 0.00021 -0.00193 -0.00172 2.05448 R4 2.86354 0.00133 0.00041 0.00059 0.00100 2.86454 R5 2.06561 0.00003 0.00016 -0.00140 -0.00124 2.06437 R6 2.87765 0.00224 0.00047 0.00325 0.00372 2.88137 R7 2.69334 0.00039 0.00043 -0.00301 -0.00258 2.69076 R8 2.06131 0.00002 0.00018 -0.00159 -0.00141 2.05989 R9 2.06220 0.00002 0.00019 -0.00166 -0.00148 2.06072 R10 2.86628 0.00190 0.00047 0.00202 0.00249 2.86876 R11 2.05895 -0.00003 0.00015 -0.00150 -0.00135 2.05760 R12 2.85348 0.00153 0.00040 0.00124 0.00164 2.85512 R13 2.77029 -0.00100 0.00051 -0.00750 -0.00699 2.76330 R14 2.05865 -0.00020 0.00020 -0.00237 -0.00217 2.05648 R15 2.05947 0.00003 0.00020 -0.00173 -0.00154 2.05793 R16 2.05699 -0.00001 0.00021 -0.00198 -0.00177 2.05522 R17 2.71479 -0.00304 0.00085 -0.01590 -0.01504 2.69974 R18 1.81825 -0.00034 0.00040 -0.00432 -0.00392 1.81434 R19 2.46374 -0.00338 0.00062 -0.01103 -0.01041 2.45332 A1 1.89117 -0.00027 -0.00005 -0.00049 -0.00053 1.89063 A2 1.89197 -0.00048 -0.00007 -0.00246 -0.00252 1.88944 A3 1.92318 0.00073 0.00009 0.00395 0.00404 1.92722 A4 1.90128 -0.00015 -0.00010 -0.00067 -0.00077 1.90052 A5 1.93129 -0.00003 0.00010 -0.00099 -0.00089 1.93040 A6 1.92412 0.00019 0.00002 0.00055 0.00057 1.92469 A7 1.91917 -0.00005 -0.00001 -0.00336 -0.00337 1.91579 A8 1.98384 -0.00019 0.00018 -0.00040 -0.00025 1.98359 A9 1.82213 0.00021 -0.00012 0.00569 0.00555 1.82768 A10 1.93059 -0.00005 0.00003 -0.00309 -0.00306 1.92753 A11 1.87702 -0.00043 -0.00015 -0.00461 -0.00474 1.87227 A12 1.92551 0.00052 0.00004 0.00604 0.00607 1.93158 A13 1.89552 -0.00015 -0.00004 0.00213 0.00210 1.89762 A14 1.89955 -0.00084 -0.00007 -0.00312 -0.00318 1.89637 A15 1.98726 0.00205 0.00031 0.00720 0.00751 1.99478 A16 1.89155 0.00028 -0.00012 -0.00110 -0.00122 1.89033 A17 1.89570 -0.00103 -0.00008 -0.00519 -0.00528 1.89041 A18 1.89224 -0.00036 -0.00003 -0.00026 -0.00029 1.89194 A19 1.94363 -0.00006 0.00004 -0.00343 -0.00339 1.94024 A20 2.00512 -0.00006 0.00019 -0.00007 0.00009 2.00521 A21 1.88394 0.00028 -0.00002 0.00524 0.00520 1.88914 A22 1.94373 -0.00012 0.00000 -0.00365 -0.00365 1.94008 A23 1.83818 -0.00035 -0.00015 -0.00358 -0.00372 1.83447 A24 1.83711 0.00031 -0.00010 0.00616 0.00605 1.84316 A25 1.91855 0.00056 0.00012 0.00245 0.00257 1.92112 A26 1.93343 0.00000 0.00008 -0.00069 -0.00061 1.93283 A27 1.92916 0.00026 0.00002 0.00124 0.00125 1.93041 A28 1.89015 -0.00025 -0.00005 -0.00068 -0.00073 1.88942 A29 1.88978 -0.00043 -0.00008 -0.00206 -0.00214 1.88764 A30 1.90176 -0.00016 -0.00010 -0.00035 -0.00044 1.90132 A31 1.86237 0.00673 0.00020 0.02448 0.02467 1.88705 A32 1.74091 0.00467 0.00008 0.02774 0.02782 1.76873 A33 1.94185 0.00448 0.00028 0.01490 0.01518 1.95703 D1 -1.05680 0.00005 -0.00010 0.01391 0.01381 -1.04299 D2 1.11825 -0.00020 0.00008 0.00688 0.00696 1.12521 D3 -3.06587 0.00046 0.00015 0.01780 0.01795 -3.04792 D4 3.13522 -0.00006 -0.00015 0.01259 0.01244 -3.13553 D5 -0.97292 -0.00031 0.00002 0.00557 0.00559 -0.96733 D6 1.12615 0.00036 0.00009 0.01648 0.01657 1.14272 D7 1.03081 0.00003 -0.00011 0.01371 0.01360 1.04441 D8 -3.07733 -0.00022 0.00007 0.00669 0.00676 -3.07058 D9 -0.97826 0.00045 0.00014 0.01760 0.01774 -0.96052 D10 3.02714 0.00031 -0.00042 0.03853 0.03810 3.06524 D11 0.97120 0.00053 -0.00023 0.04039 0.04016 1.01137 D12 -1.14166 0.00023 -0.00035 0.03818 0.03784 -1.10381 D13 -1.08716 0.00005 -0.00027 0.03132 0.03105 -1.05611 D14 3.14009 0.00027 -0.00007 0.03318 0.03311 -3.10998 D15 1.02723 -0.00003 -0.00019 0.03098 0.03080 1.05803 D16 0.98748 -0.00019 -0.00041 0.02749 0.02707 1.01455 D17 -1.06846 0.00004 -0.00021 0.02935 0.02913 -1.03933 D18 3.10186 -0.00027 -0.00033 0.02714 0.02681 3.12868 D19 2.90744 -0.00014 -0.00023 -0.00447 -0.00473 2.90272 D20 0.86897 0.00001 -0.00010 -0.00133 -0.00143 0.86754 D21 -1.23803 0.00003 -0.00007 0.00173 0.00169 -1.23634 D22 1.10151 -0.00006 -0.00010 0.01503 0.01494 1.11645 D23 -1.12876 0.00021 -0.00030 0.02323 0.02293 -1.10583 D24 3.11110 -0.00034 -0.00027 0.01193 0.01166 3.12277 D25 -3.06739 0.00036 0.00000 0.01876 0.01876 -3.04863 D26 0.98553 0.00062 -0.00020 0.02696 0.02675 1.01228 D27 -1.05779 0.00007 -0.00017 0.01567 0.01548 -1.04231 D28 -1.01543 -0.00008 -0.00020 0.01445 0.01426 -1.00117 D29 3.03749 0.00019 -0.00040 0.02265 0.02225 3.05974 D30 0.99417 -0.00036 -0.00037 0.01135 0.01098 1.00515 D31 1.15750 -0.00018 0.00011 0.00335 0.00346 1.16096 D32 -0.93079 -0.00023 0.00004 0.00306 0.00310 -0.92769 D33 -3.04054 -0.00020 0.00010 0.00313 0.00322 -3.03732 D34 -1.07272 0.00006 -0.00012 0.01144 0.01132 -1.06140 D35 3.12217 0.00000 -0.00018 0.01115 0.01096 3.13313 D36 1.01242 0.00004 -0.00013 0.01121 0.01108 1.02351 D37 -3.05591 0.00035 0.00012 0.01397 0.01409 -3.04182 D38 1.13898 0.00030 0.00005 0.01368 0.01374 1.15271 D39 -0.97077 0.00033 0.00011 0.01375 0.01386 -0.95691 D40 -1.29116 0.00020 -0.00028 0.01815 0.01789 -1.27327 D41 0.78678 0.00010 -0.00032 0.01489 0.01457 0.80135 D42 2.84269 -0.00006 -0.00044 0.01194 0.01149 2.85418 D43 2.14326 -0.00019 0.00234 -0.05908 -0.05675 2.08651 Item Value Threshold Converged? Maximum Force 0.006728 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.114020 0.001800 NO RMS Displacement 0.035552 0.001200 NO Predicted change in Energy=-3.171841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.480000 2.348659 0.678752 2 6 0 1.278503 1.898033 0.092074 3 1 0 1.145363 2.190005 -0.948805 4 1 0 2.227105 2.291080 0.449343 5 6 0 1.249597 0.388804 0.230625 6 1 0 1.377999 0.111559 1.279446 7 6 0 -0.010073 -0.253786 -0.339623 8 1 0 0.087143 -1.337205 -0.269211 9 1 0 -0.092402 0.014999 -1.393253 10 6 0 -1.292639 0.156583 0.361235 11 1 0 -1.484397 1.221350 0.238511 12 6 0 -1.381579 -0.249696 1.813727 13 1 0 -0.638476 0.289019 2.398407 14 1 0 -1.197170 -1.316911 1.927704 15 1 0 -2.364301 -0.016274 2.216956 16 8 0 2.404671 -0.060990 -0.470054 17 8 0 2.630306 -1.428400 -0.123212 18 1 0 2.560458 -1.854667 -0.980662 19 8 0 -2.411088 -0.511148 -0.303189 20 8 0 -2.666922 0.004349 -1.466910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088514 0.000000 3 H 1.765452 1.089222 0.000000 4 H 1.763043 1.087186 1.770650 0.000000 5 C 2.152703 1.515851 2.155515 2.149887 0.000000 6 H 2.484321 2.147379 3.056004 2.482007 1.092417 7 C 2.837248 2.545018 2.770965 3.479048 1.524754 8 H 3.826038 3.466501 3.744715 4.273197 2.140151 9 H 3.172825 2.762498 2.541702 3.735749 2.139550 10 C 2.836946 3.117029 3.434365 4.117334 2.556159 11 H 2.307269 2.848326 3.043624 3.868335 2.857957 12 C 3.391916 3.827906 4.468686 4.619490 3.136396 13 H 2.906943 3.403367 4.242600 4.002331 2.876465 14 H 4.220093 4.453578 5.104921 5.189297 3.431648 15 H 4.006123 4.631384 5.216076 5.434091 4.143652 16 O 3.290977 2.328522 2.623365 2.531611 1.423890 17 O 4.419631 3.597065 3.997439 3.784828 2.309500 18 H 4.974929 4.108154 4.285194 4.398097 2.866834 19 O 4.183431 4.424191 4.512360 5.470980 3.807294 20 O 4.472446 4.645734 4.424820 5.731724 4.285855 6 7 8 9 10 6 H 0.000000 7 C 2.163701 0.000000 8 H 2.482653 1.090049 0.000000 9 H 3.052003 1.090486 1.767530 0.000000 10 C 2.824437 1.518084 2.129005 2.130456 0.000000 11 H 3.241679 2.164230 3.045279 2.460810 1.088835 12 C 2.833943 2.553029 2.771002 3.466520 1.510862 13 H 2.312950 2.861177 3.207385 3.840569 2.143721 14 H 3.015337 2.771318 2.544859 3.744763 2.152701 15 H 3.860061 3.483517 3.733023 4.265690 2.149893 16 O 2.035824 2.425938 2.653300 2.663352 3.795851 17 O 2.430473 2.897957 2.548982 3.333098 4.258680 18 H 3.220612 3.095381 2.625113 3.271628 4.548864 19 O 4.153273 2.415044 2.631479 2.615603 1.462276 20 O 4.890331 2.897629 3.289243 2.575595 2.292148 11 12 13 14 15 11 H 0.000000 12 C 2.157742 0.000000 13 H 2.499995 1.088241 0.000000 14 H 3.062456 1.089011 1.764288 0.000000 15 H 2.494030 1.087576 1.761988 1.771304 0.000000 16 O 4.155877 4.425715 4.196585 4.505534 5.474040 17 O 4.907422 4.608285 4.471356 4.343760 5.693556 18 H 5.225812 5.091581 5.123151 4.782001 6.152861 19 O 2.038074 2.368454 3.328820 2.664533 2.568700 20 O 2.405809 3.532594 4.374506 3.928015 3.696332 16 17 18 19 20 16 O 0.000000 17 O 1.428642 0.000000 18 H 1.871434 0.960106 0.000000 19 O 4.839631 5.127319 5.194255 0.000000 20 O 5.169047 5.649682 5.569369 1.298243 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.475931 2.365190 -0.638572 2 6 0 1.272390 1.672979 -0.905707 3 1 0 1.138485 1.382153 -1.946809 4 1 0 2.222541 2.191577 -0.804505 5 6 0 1.239737 0.455433 -0.003311 6 1 0 1.368953 0.762982 1.036925 7 6 0 -0.022447 -0.386099 -0.156900 8 1 0 0.072037 -1.275575 0.466086 9 1 0 -0.105619 -0.703515 -1.196848 10 6 0 -1.302903 0.332477 0.228661 11 1 0 -1.492054 1.179124 -0.429346 12 6 0 -1.390773 0.740119 1.680836 13 1 0 -0.645404 1.501939 1.900664 14 1 0 -1.208990 -0.113141 2.332640 15 1 0 -2.372287 1.151988 1.904029 16 8 0 2.392600 -0.296358 -0.368253 17 8 0 2.615164 -1.285284 0.638479 18 1 0 2.542941 -2.094735 0.127230 19 8 0 -2.424071 -0.579882 0.007674 20 8 0 -2.680263 -0.743156 -1.254522 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3961035 0.8216523 0.8042355 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 492.0549263789 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 = 492.0425291186 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985674 0.168652 0.000391 -0.001608 Ang= 19.42 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) = -497.864986887 A.U. after 16 cycles NFock= 16 Conv=0.53D-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 -0.000331970 0.000119138 0.000403160 2 6 0.000181401 -0.000250717 -0.000337260 3 1 -0.000054094 0.000389191 -0.000586107 4 1 0.000572300 0.000256684 0.000088671 5 6 0.000387473 -0.000438390 0.000274527 6 1 -0.000183939 -0.000326314 0.000732061 7 6 0.000368726 0.000142189 -0.000002401 8 1 -0.000054595 -0.000852961 -0.000050478 9 1 0.000099641 0.000012260 -0.000643656 10 6 -0.000821035 -0.000004487 -0.000442127 11 1 0.000093736 0.000799949 -0.000056450 12 6 -0.000044399 -0.000158672 -0.000155404 13 1 0.000368390 0.000367260 0.000223385 14 1 0.000088081 -0.000614106 0.000252672 15 1 -0.000580790 0.000026607 0.000266349 16 8 0.000646973 -0.000927158 -0.000138857 17 8 -0.000230118 0.002285788 0.001586207 18 1 -0.000521914 -0.000557546 -0.001706941 19 8 0.000127532 -0.000661692 0.001150822 20 8 -0.000111400 0.000392978 -0.000858173 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285788 RMS 0.000603105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810237 RMS 0.000442274 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= -3.15D-04 DEPred=-3.17D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 8.4853D-01 4.4193D-01 Trust test= 9.95D-01 RLast= 1.47D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00260 0.00346 0.00395 0.00442 0.00481 Eigenvalues --- 0.00621 0.01192 0.03421 0.03775 0.04051 Eigenvalues --- 0.04832 0.04919 0.05126 0.05629 0.05641 Eigenvalues --- 0.05675 0.05746 0.07719 0.07937 0.08513 Eigenvalues --- 0.12319 0.15860 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16039 0.16575 0.16776 0.16962 Eigenvalues --- 0.19157 0.19686 0.22089 0.24902 0.26330 Eigenvalues --- 0.28879 0.29491 0.29842 0.30339 0.33955 Eigenvalues --- 0.34058 0.34134 0.34160 0.34187 0.34214 Eigenvalues --- 0.34249 0.34301 0.34334 0.34697 0.36267 Eigenvalues --- 0.37255 0.41179 0.54027 0.60835 RFO step: Lambda=-1.65496436D-04 EMin= 2.60394270D-03 Quartic linear search produced a step of 0.01436. Iteration 1 RMS(Cart)= 0.03871246 RMS(Int)= 0.00167687 Iteration 2 RMS(Cart)= 0.00158828 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05699 0.00051 -0.00003 0.00079 0.00076 2.05776 R2 2.05833 0.00067 -0.00002 0.00141 0.00138 2.05971 R3 2.05448 0.00062 -0.00002 0.00119 0.00116 2.05564 R4 2.86454 0.00056 0.00001 0.00169 0.00171 2.86625 R5 2.06437 0.00076 -0.00002 0.00180 0.00178 2.06615 R6 2.88137 0.00074 0.00005 0.00295 0.00300 2.88437 R7 2.69076 -0.00021 -0.00004 -0.00159 -0.00163 2.68913 R8 2.05989 0.00084 -0.00002 0.00194 0.00192 2.06182 R9 2.06072 0.00062 -0.00002 0.00127 0.00125 2.06197 R10 2.86876 0.00096 0.00004 0.00337 0.00341 2.87217 R11 2.05760 0.00077 -0.00002 0.00177 0.00175 2.05935 R12 2.85512 0.00068 0.00002 0.00221 0.00224 2.85735 R13 2.76330 -0.00002 -0.00010 -0.00226 -0.00236 2.76094 R14 2.05648 0.00055 -0.00003 0.00090 0.00087 2.05734 R15 2.05793 0.00064 -0.00002 0.00132 0.00129 2.05923 R16 2.05522 0.00063 -0.00003 0.00120 0.00117 2.05639 R17 2.69974 -0.00180 -0.00022 -0.00938 -0.00960 2.69015 R18 1.81434 0.00181 -0.00006 0.00210 0.00205 1.81638 R19 2.45332 0.00095 -0.00015 -0.00157 -0.00172 2.45160 A1 1.89063 -0.00002 -0.00001 0.00024 0.00023 1.89086 A2 1.88944 0.00004 -0.00004 -0.00086 -0.00089 1.88855 A3 1.92722 -0.00022 0.00006 -0.00055 -0.00049 1.92673 A4 1.90052 -0.00018 -0.00001 -0.00107 -0.00108 1.89944 A5 1.93040 0.00035 -0.00001 0.00215 0.00214 1.93253 A6 1.92469 0.00002 0.00001 0.00002 0.00003 1.92471 A7 1.91579 0.00001 -0.00005 0.00144 0.00140 1.91719 A8 1.98359 0.00057 0.00000 0.00194 0.00194 1.98553 A9 1.82768 -0.00035 0.00008 -0.00152 -0.00144 1.82624 A10 1.92753 -0.00027 -0.00004 -0.00186 -0.00190 1.92563 A11 1.87227 0.00031 -0.00007 0.00182 0.00175 1.87403 A12 1.93158 -0.00029 0.00009 -0.00176 -0.00168 1.92991 A13 1.89762 -0.00004 0.00003 0.00033 0.00036 1.89798 A14 1.89637 -0.00010 -0.00005 -0.00072 -0.00077 1.89560 A15 1.99478 0.00030 0.00011 0.00324 0.00335 1.99813 A16 1.89033 -0.00003 -0.00002 -0.00184 -0.00186 1.88847 A17 1.89041 -0.00013 -0.00008 -0.00204 -0.00211 1.88830 A18 1.89194 -0.00001 0.00000 0.00077 0.00076 1.89270 A19 1.94024 -0.00011 -0.00005 -0.00143 -0.00148 1.93876 A20 2.00521 0.00011 0.00000 -0.00036 -0.00036 2.00486 A21 1.88914 0.00005 0.00007 0.00117 0.00124 1.89038 A22 1.94008 0.00001 -0.00005 -0.00083 -0.00089 1.93920 A23 1.83447 0.00018 -0.00005 0.00212 0.00207 1.83653 A24 1.84316 -0.00023 0.00009 -0.00026 -0.00018 1.84298 A25 1.92112 -0.00020 0.00004 -0.00091 -0.00087 1.92025 A26 1.93283 0.00029 -0.00001 0.00173 0.00172 1.93455 A27 1.93041 0.00007 0.00002 0.00063 0.00065 1.93106 A28 1.88942 -0.00003 -0.00001 -0.00016 -0.00017 1.88926 A29 1.88764 0.00003 -0.00003 -0.00056 -0.00059 1.88705 A30 1.90132 -0.00016 -0.00001 -0.00081 -0.00082 1.90050 A31 1.88705 -0.00134 0.00035 0.00030 0.00066 1.88770 A32 1.76873 -0.00059 0.00040 0.00282 0.00322 1.77195 A33 1.95703 -0.00016 0.00022 0.00266 0.00287 1.95990 D1 -1.04299 0.00013 0.00020 0.01570 0.01590 -1.02709 D2 1.12521 0.00020 0.00010 0.01580 0.01590 1.14111 D3 -3.04792 -0.00006 0.00026 0.01372 0.01398 -3.03394 D4 -3.13553 0.00007 0.00018 0.01437 0.01455 -3.12098 D5 -0.96733 0.00014 0.00008 0.01448 0.01456 -0.95278 D6 1.14272 -0.00012 0.00024 0.01240 0.01263 1.15535 D7 1.04441 0.00006 0.00020 0.01430 0.01449 1.05890 D8 -3.07058 0.00013 0.00010 0.01440 0.01450 -3.05608 D9 -0.96052 -0.00013 0.00025 0.01232 0.01257 -0.94795 D10 3.06524 -0.00015 0.00055 0.02275 0.02330 3.08854 D11 1.01137 -0.00004 0.00058 0.02517 0.02575 1.03711 D12 -1.10381 -0.00015 0.00054 0.02254 0.02309 -1.08073 D13 -1.05611 0.00008 0.00045 0.02466 0.02510 -1.03101 D14 -3.10998 0.00019 0.00048 0.02707 0.02755 -3.08243 D15 1.05803 0.00008 0.00044 0.02445 0.02489 1.08292 D16 1.01455 0.00011 0.00039 0.02463 0.02502 1.03956 D17 -1.03933 0.00023 0.00042 0.02705 0.02747 -1.01186 D18 3.12868 0.00011 0.00039 0.02442 0.02481 -3.12970 D19 2.90272 0.00003 -0.00007 0.01206 0.01199 2.91471 D20 0.86754 0.00005 -0.00002 0.01033 0.01030 0.87785 D21 -1.23634 0.00035 0.00002 0.01248 0.01251 -1.22384 D22 1.11645 0.00001 0.00021 0.01879 0.01901 1.13546 D23 -1.10583 0.00000 0.00033 0.02150 0.02183 -1.08400 D24 3.12277 0.00019 0.00017 0.02124 0.02141 -3.13901 D25 -3.04863 0.00006 0.00027 0.01988 0.02015 -3.02848 D26 1.01228 0.00004 0.00038 0.02259 0.02297 1.03525 D27 -1.04231 0.00024 0.00022 0.02232 0.02255 -1.01976 D28 -1.00117 -0.00005 0.00020 0.01700 0.01720 -0.98397 D29 3.05974 -0.00006 0.00032 0.01971 0.02003 3.07976 D30 1.00515 0.00013 0.00016 0.01945 0.01960 1.02475 D31 1.16096 0.00005 0.00005 0.00807 0.00812 1.16908 D32 -0.92769 0.00003 0.00004 0.00775 0.00779 -0.91990 D33 -3.03732 0.00000 0.00005 0.00719 0.00724 -3.03008 D34 -1.06140 0.00010 0.00016 0.01108 0.01124 -1.05015 D35 3.13313 0.00008 0.00016 0.01076 0.01092 -3.13913 D36 1.02351 0.00005 0.00016 0.01020 0.01036 1.03387 D37 -3.04182 0.00002 0.00020 0.00914 0.00934 -3.03248 D38 1.15271 0.00000 0.00020 0.00881 0.00901 1.16172 D39 -0.95691 -0.00003 0.00020 0.00826 0.00846 -0.94846 D40 -1.27327 0.00004 0.00026 0.00866 0.00892 -1.26435 D41 0.80135 0.00003 0.00021 0.00869 0.00890 0.81025 D42 2.85418 0.00002 0.00016 0.00860 0.00876 2.86294 D43 2.08651 -0.00060 -0.00082 -0.13776 -0.13857 1.94794 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.222004 0.001800 NO RMS Displacement 0.038530 0.001200 NO Predicted change in Energy=-8.541581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490369 2.332937 0.730609 2 6 0 1.280085 1.895175 0.121960 3 1 0 1.128161 2.205399 -0.911810 4 1 0 2.233615 2.286714 0.469502 5 6 0 1.259367 0.382943 0.237148 6 1 0 1.391902 0.088380 1.281704 7 6 0 0.001328 -0.260638 -0.339797 8 1 0 0.095792 -1.344952 -0.263879 9 1 0 -0.070967 0.002040 -1.396385 10 6 0 -1.289619 0.152499 0.347830 11 1 0 -1.489255 1.213826 0.201843 12 6 0 -1.379497 -0.222410 1.809898 13 1 0 -0.649093 0.343721 2.385461 14 1 0 -1.176757 -1.283719 1.951163 15 1 0 -2.368688 0.002767 2.203557 16 8 0 2.413318 -0.047787 -0.475505 17 8 0 2.639588 -1.418817 -0.166290 18 1 0 2.442978 -1.840372 -1.007431 19 8 0 -2.398831 -0.539793 -0.304078 20 8 0 -2.651700 -0.062552 -1.483639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088917 0.000000 3 H 1.766518 1.089954 0.000000 4 H 1.763298 1.087800 1.771063 0.000000 5 C 2.153448 1.516754 2.158394 2.151161 0.000000 6 H 2.480828 2.149888 3.059875 2.490147 1.093358 7 C 2.848080 2.548718 2.770973 3.482395 1.526343 8 H 3.830348 3.471288 3.753744 4.277515 2.142558 9 H 3.205040 2.777530 2.554900 3.743311 2.140866 10 C 2.840631 3.113087 3.412733 4.121026 2.561773 11 H 2.334719 2.853043 3.012359 3.883618 2.871678 12 C 3.345305 3.795613 4.426093 4.598581 3.131069 13 H 2.827347 3.354426 4.182879 3.969399 2.873848 14 H 4.165245 4.414456 5.067861 5.154993 3.413255 15 H 3.971584 4.607363 5.175428 5.422597 4.144162 16 O 3.289421 2.327291 2.630368 2.524922 1.423027 17 O 4.415793 3.593589 3.996893 3.781536 2.305236 18 H 4.924426 4.072119 4.255132 4.388395 2.809456 19 O 4.203645 4.432267 4.510553 5.481526 3.811401 20 O 4.529222 4.676491 4.444990 5.761954 4.296046 6 7 8 9 10 6 H 0.000000 7 C 2.164434 0.000000 8 H 2.474504 1.091066 0.000000 9 H 3.052803 1.091148 1.767701 0.000000 10 C 2.840208 1.519887 2.129768 2.133081 0.000000 11 H 3.276247 2.165469 3.045754 2.456481 1.089762 12 C 2.838350 2.555255 2.781570 3.470286 1.512045 13 H 2.334338 2.866240 3.228850 3.841007 2.144477 14 H 2.988116 2.771837 2.555297 3.752603 2.155491 15 H 3.872877 3.486404 3.738750 4.270727 2.151868 16 O 2.037061 2.425163 2.664273 2.649939 3.798649 17 O 2.434143 2.886503 2.546739 3.298345 4.262865 18 H 3.172536 2.983781 2.511492 3.140969 4.443034 19 O 4.156797 2.416603 2.621649 2.627864 1.461028 20 O 4.901083 2.895889 3.268192 2.583015 2.292551 11 12 13 14 15 11 H 0.000000 12 C 2.158857 0.000000 13 H 2.496226 1.088700 0.000000 14 H 3.065210 1.089696 1.765108 0.000000 15 H 2.499386 1.088197 1.762483 1.771849 0.000000 16 O 4.156987 4.431592 4.209128 4.506094 5.481561 17 O 4.910568 4.635704 4.520331 4.366503 5.720131 18 H 5.123761 5.016618 5.083589 4.708039 6.071222 19 O 2.039231 2.368263 3.328032 2.670768 2.565836 20 O 2.412730 3.534323 4.375549 3.932502 3.698618 16 17 18 19 20 16 O 0.000000 17 O 1.423565 0.000000 18 H 1.870076 0.961188 0.000000 19 O 4.840272 5.116379 5.062542 0.000000 20 O 5.164393 5.618949 5.416933 1.297330 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.503865 2.301841 -0.847005 2 6 0 1.287326 1.574550 -1.054315 3 1 0 1.138571 1.188274 -2.062612 4 1 0 2.246146 2.086624 -1.012417 5 6 0 1.247095 0.449990 -0.037316 6 1 0 1.376675 0.855460 0.969776 7 6 0 -0.019668 -0.398525 -0.108427 8 1 0 0.060789 -1.210133 0.616310 9 1 0 -0.089438 -0.837216 -1.105065 10 6 0 -1.304571 0.363067 0.172749 11 1 0 -1.490549 1.114724 -0.594067 12 6 0 -1.398076 0.963125 1.557475 13 1 0 -0.659909 1.755255 1.671083 14 1 0 -1.208999 0.208557 2.320570 15 1 0 -2.383933 1.392859 1.723569 16 8 0 2.394764 -0.339361 -0.328499 17 8 0 2.603494 -1.236138 0.757208 18 1 0 2.400727 -2.082387 0.349003 19 8 0 -2.423215 -0.571464 0.073293 20 8 0 -2.670864 -0.913925 -1.153270 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3907214 0.8280538 0.8006321 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 492.2646764270 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 = 492.2521801689 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.15D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998357 0.057252 0.001422 0.001618 Ang= 6.57 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) = -497.865047317 A.U. after 16 cycles NFock= 16 Conv=0.34D-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 -0.000259706 0.000076391 0.000239159 2 6 -0.000294225 -0.000182088 -0.000283241 3 1 -0.000013837 0.000105919 -0.000163316 4 1 0.000253034 -0.000044730 0.000017412 5 6 -0.000460998 0.000739570 0.000728541 6 1 -0.000180585 -0.000067413 0.000154696 7 6 0.000110721 0.000177265 -0.000045336 8 1 -0.000251567 -0.000289442 0.000132992 9 1 -0.000016181 0.000067571 -0.000250895 10 6 0.000189106 0.000553408 -0.000100567 11 1 0.000200059 0.000266600 -0.000026785 12 6 0.000048759 -0.000196615 -0.000228523 13 1 0.000224424 0.000204333 0.000056171 14 1 0.000008137 -0.000190770 0.000077316 15 1 -0.000233186 -0.000002445 -0.000016138 16 8 0.000254719 0.000084016 -0.000200610 17 8 0.000405794 -0.000062265 0.000507831 18 1 0.000104885 -0.000739398 -0.000864773 19 8 -0.000023237 -0.001410577 0.001873567 20 8 -0.000066114 0.000910672 -0.001607502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873567 RMS 0.000475683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001809298 RMS 0.000356535 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= -6.04D-05 DEPred=-8.54D-05 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.3895D-01 Trust test= 7.07D-01 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00346 0.00395 0.00472 0.00617 Eigenvalues --- 0.00691 0.01180 0.03400 0.03764 0.04048 Eigenvalues --- 0.04840 0.04924 0.05186 0.05614 0.05630 Eigenvalues --- 0.05672 0.05746 0.07694 0.07926 0.08551 Eigenvalues --- 0.12293 0.15523 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16059 0.16581 0.16720 0.16947 Eigenvalues --- 0.19171 0.19747 0.22517 0.24365 0.26741 Eigenvalues --- 0.29025 0.29587 0.30016 0.32292 0.33956 Eigenvalues --- 0.34057 0.34137 0.34160 0.34206 0.34216 Eigenvalues --- 0.34263 0.34299 0.34334 0.34797 0.35035 Eigenvalues --- 0.37742 0.43175 0.53141 0.61782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.05917773D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74878 0.25122 Iteration 1 RMS(Cart)= 0.02036685 RMS(Int)= 0.00017203 Iteration 2 RMS(Cart)= 0.00021054 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05776 0.00035 -0.00019 0.00104 0.00085 2.05860 R2 2.05971 0.00019 -0.00035 0.00095 0.00061 2.06032 R3 2.05564 0.00021 -0.00029 0.00091 0.00061 2.05626 R4 2.86625 -0.00004 -0.00043 0.00045 0.00002 2.86627 R5 2.06615 0.00014 -0.00045 0.00105 0.00060 2.06675 R6 2.88437 -0.00015 -0.00075 0.00063 -0.00012 2.88425 R7 2.68913 0.00112 0.00041 0.00115 0.00156 2.69070 R8 2.06182 0.00028 -0.00048 0.00138 0.00089 2.06271 R9 2.06197 0.00026 -0.00031 0.00105 0.00074 2.06271 R10 2.87217 -0.00024 -0.00086 0.00062 -0.00023 2.87194 R11 2.05935 0.00023 -0.00044 0.00121 0.00077 2.06012 R12 2.85735 -0.00006 -0.00056 0.00060 0.00004 2.85739 R13 2.76094 0.00019 0.00059 -0.00066 -0.00007 2.76087 R14 2.05734 0.00029 -0.00022 0.00095 0.00074 2.05808 R15 2.05923 0.00020 -0.00032 0.00094 0.00061 2.05984 R16 2.05639 0.00021 -0.00029 0.00090 0.00060 2.05700 R17 2.69015 0.00078 0.00241 -0.00263 -0.00022 2.68993 R18 1.81638 0.00106 -0.00051 0.00227 0.00176 1.81814 R19 2.45160 0.00181 0.00043 0.00138 0.00181 2.45341 A1 1.89086 0.00002 -0.00006 0.00046 0.00040 1.89126 A2 1.88855 0.00012 0.00022 0.00013 0.00035 1.88890 A3 1.92673 -0.00008 0.00012 -0.00067 -0.00054 1.92619 A4 1.89944 0.00001 0.00027 -0.00050 -0.00022 1.89921 A5 1.93253 0.00013 -0.00054 0.00154 0.00101 1.93354 A6 1.92471 -0.00019 -0.00001 -0.00098 -0.00098 1.92373 A7 1.91719 0.00016 -0.00035 0.00102 0.00066 1.91785 A8 1.98553 -0.00039 -0.00049 -0.00123 -0.00172 1.98381 A9 1.82624 0.00001 0.00036 -0.00090 -0.00054 1.82570 A10 1.92563 0.00001 0.00048 -0.00116 -0.00068 1.92495 A11 1.87403 0.00002 -0.00044 0.00270 0.00226 1.87628 A12 1.92991 0.00022 0.00042 -0.00014 0.00028 1.93019 A13 1.89798 0.00034 -0.00009 0.00173 0.00164 1.89962 A14 1.89560 0.00017 0.00019 0.00038 0.00058 1.89618 A15 1.99813 -0.00061 -0.00084 -0.00113 -0.00197 1.99615 A16 1.88847 -0.00006 0.00047 0.00007 0.00054 1.88901 A17 1.88830 0.00001 0.00053 -0.00145 -0.00092 1.88738 A18 1.89270 0.00017 -0.00019 0.00045 0.00026 1.89296 A19 1.93876 -0.00007 0.00037 -0.00103 -0.00066 1.93811 A20 2.00486 -0.00002 0.00009 -0.00087 -0.00078 2.00407 A21 1.89038 -0.00003 -0.00031 -0.00017 -0.00048 1.88990 A22 1.93920 0.00007 0.00022 0.00028 0.00050 1.93970 A23 1.83653 0.00014 -0.00052 0.00300 0.00248 1.83901 A24 1.84298 -0.00007 0.00004 -0.00082 -0.00078 1.84220 A25 1.92025 -0.00015 0.00022 -0.00116 -0.00095 1.91930 A26 1.93455 0.00012 -0.00043 0.00131 0.00088 1.93543 A27 1.93106 -0.00011 -0.00016 -0.00030 -0.00046 1.93060 A28 1.88926 0.00004 0.00004 0.00026 0.00030 1.88956 A29 1.88705 0.00012 0.00015 0.00032 0.00046 1.88751 A30 1.90050 -0.00002 0.00021 -0.00043 -0.00023 1.90027 A31 1.88770 0.00154 -0.00016 0.00379 0.00363 1.89133 A32 1.77195 0.00061 -0.00081 0.00320 0.00239 1.77434 A33 1.95990 -0.00093 -0.00072 -0.00196 -0.00268 1.95722 D1 -1.02709 0.00013 -0.00399 0.01201 0.00802 -1.01907 D2 1.14111 -0.00002 -0.00400 0.01037 0.00637 1.14748 D3 -3.03394 0.00003 -0.00351 0.00889 0.00538 -3.02856 D4 -3.12098 0.00008 -0.00366 0.01087 0.00721 -3.11377 D5 -0.95278 -0.00007 -0.00366 0.00922 0.00557 -0.94721 D6 1.15535 -0.00002 -0.00317 0.00775 0.00458 1.15993 D7 1.05890 0.00011 -0.00364 0.01112 0.00748 1.06639 D8 -3.05608 -0.00005 -0.00364 0.00948 0.00584 -3.05024 D9 -0.94795 0.00000 -0.00316 0.00801 0.00485 -0.94310 D10 3.08854 0.00017 -0.00585 0.02551 0.01966 3.10819 D11 1.03711 -0.00004 -0.00647 0.02424 0.01778 1.05489 D12 -1.08073 0.00002 -0.00580 0.02415 0.01835 -1.06238 D13 -1.03101 0.00009 -0.00631 0.02503 0.01873 -1.01228 D14 -3.08243 -0.00012 -0.00692 0.02377 0.01684 -3.06559 D15 1.08292 -0.00005 -0.00625 0.02367 0.01742 1.10033 D16 1.03956 0.00026 -0.00628 0.02755 0.02127 1.06083 D17 -1.01186 0.00005 -0.00690 0.02629 0.01939 -0.99247 D18 -3.12970 0.00012 -0.00623 0.02619 0.01996 -3.10974 D19 2.91471 0.00021 -0.00301 0.00830 0.00528 2.91999 D20 0.87785 0.00001 -0.00259 0.00636 0.00377 0.88162 D21 -1.22384 -0.00014 -0.00314 0.00618 0.00304 -1.22080 D22 1.13546 -0.00005 -0.00478 0.01076 0.00598 1.14144 D23 -1.08400 -0.00006 -0.00549 0.01201 0.00652 -1.07747 D24 -3.13901 0.00006 -0.00538 0.01370 0.00832 -3.13069 D25 -3.02848 -0.00001 -0.00506 0.01116 0.00610 -3.02238 D26 1.03525 -0.00002 -0.00577 0.01240 0.00664 1.04189 D27 -1.01976 0.00010 -0.00566 0.01410 0.00844 -1.01133 D28 -0.98397 0.00001 -0.00432 0.01070 0.00637 -0.97759 D29 3.07976 0.00000 -0.00503 0.01194 0.00691 3.08667 D30 1.02475 0.00012 -0.00492 0.01364 0.00871 1.03346 D31 1.16908 0.00004 -0.00204 0.00579 0.00375 1.17283 D32 -0.91990 0.00001 -0.00196 0.00538 0.00343 -0.91647 D33 -3.03008 0.00003 -0.00182 0.00526 0.00344 -3.02664 D34 -1.05015 0.00010 -0.00282 0.00771 0.00488 -1.04527 D35 -3.13913 0.00007 -0.00274 0.00730 0.00456 -3.13458 D36 1.03387 0.00008 -0.00260 0.00717 0.00456 1.03844 D37 -3.03248 -0.00006 -0.00235 0.00451 0.00217 -3.03031 D38 1.16172 -0.00009 -0.00226 0.00410 0.00184 1.16356 D39 -0.94846 -0.00007 -0.00212 0.00397 0.00185 -0.94661 D40 -1.26435 -0.00001 -0.00224 0.00410 0.00186 -1.26249 D41 0.81025 -0.00004 -0.00224 0.00440 0.00217 0.81241 D42 2.86294 0.00007 -0.00220 0.00571 0.00351 2.86645 D43 1.94794 0.00047 0.03481 0.00406 0.03887 1.98681 Item Value Threshold Converged? Maximum Force 0.001809 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.076313 0.001800 NO RMS Displacement 0.020359 0.001200 NO Predicted change in Energy=-2.807031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.486493 2.315959 0.757640 2 6 0 1.272367 1.886326 0.137531 3 1 0 1.110122 2.205209 -0.892367 4 1 0 2.228199 2.277865 0.479728 5 6 0 1.258339 0.373157 0.240984 6 1 0 1.393913 0.070271 1.283099 7 6 0 0.000201 -0.268777 -0.337408 8 1 0 0.087495 -1.353578 -0.253468 9 1 0 -0.067066 -0.012491 -1.396299 10 6 0 -1.290375 0.156126 0.343440 11 1 0 -1.486226 1.216670 0.184195 12 6 0 -1.381929 -0.201060 1.809858 13 1 0 -0.652455 0.373583 2.378866 14 1 0 -1.178528 -1.260593 1.965289 15 1 0 -2.372288 0.028235 2.199064 16 8 0 2.411788 -0.046744 -0.480541 17 8 0 2.645611 -1.420908 -0.192084 18 1 0 2.483280 -1.829619 -1.047814 19 8 0 -2.399904 -0.543391 -0.300080 20 8 0 -2.646941 -0.080877 -1.487770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089367 0.000000 3 H 1.767400 1.090275 0.000000 4 H 1.764151 1.088125 1.771446 0.000000 5 C 2.153406 1.516766 2.159367 2.150707 0.000000 6 H 2.478434 2.150618 3.061234 2.492972 1.093676 7 C 2.848943 2.547243 2.767763 3.480959 1.526279 8 H 3.827145 3.471855 3.757515 4.278734 2.144055 9 H 3.219870 2.784281 2.560842 3.746125 2.141522 10 C 2.827314 3.098974 3.389446 4.111048 2.559989 11 H 2.329999 2.839094 2.979466 3.874330 2.871824 12 C 3.306591 3.768176 4.393457 4.576826 3.124437 13 H 2.774599 3.319174 4.142764 3.940962 2.867346 14 H 4.125825 4.387560 5.041418 5.131605 3.403041 15 H 3.934973 4.581041 5.140364 5.401984 4.139384 16 O 3.289715 2.327456 2.633482 2.521831 1.423854 17 O 4.419043 3.596142 3.999606 3.782391 2.308840 18 H 4.942939 4.084066 4.264923 4.389747 2.830849 19 O 4.198326 4.424998 4.497320 5.476032 3.809928 20 O 4.539284 4.676801 4.438042 5.762092 4.294874 6 7 8 9 10 6 H 0.000000 7 C 2.164124 0.000000 8 H 2.468828 1.091539 0.000000 9 H 3.052947 1.091539 1.768747 0.000000 10 C 2.845301 1.519764 2.129326 2.133450 0.000000 11 H 3.288924 2.165199 3.045376 2.454142 1.090170 12 C 2.838379 2.554530 2.782952 3.470428 1.512067 13 H 2.341009 2.866484 3.234160 3.839740 2.144105 14 H 2.975573 2.770472 2.556236 3.754115 2.156385 15 H 3.876214 3.485773 3.738295 4.271106 2.151797 16 O 2.039655 2.426013 2.676138 2.642821 3.798173 17 O 2.442648 2.889069 2.559738 3.285177 4.273852 18 H 3.198353 3.017712 2.568539 3.150820 4.485448 19 O 4.156451 2.416052 2.616434 2.631670 1.460991 20 O 4.901945 2.892403 3.258896 2.582401 2.291238 11 12 13 14 15 11 H 0.000000 12 C 2.159541 0.000000 13 H 2.494504 1.089089 0.000000 14 H 3.066562 1.090019 1.765879 0.000000 15 H 2.501435 1.088517 1.763355 1.772228 0.000000 16 O 4.151217 4.434189 4.212181 4.510642 5.483912 17 O 4.916348 4.660138 4.550519 4.393632 5.744294 18 H 5.153125 5.075268 5.140921 4.776131 6.129469 19 O 2.041358 2.367552 3.327336 2.671709 2.563832 20 O 2.413784 3.533985 4.374400 3.933393 3.698660 16 17 18 19 20 16 O 0.000000 17 O 1.423449 0.000000 18 H 1.872312 0.962118 0.000000 19 O 4.840620 5.122394 5.104799 0.000000 20 O 5.158140 5.611202 5.437906 1.298289 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.493780 2.274588 -0.907558 2 6 0 1.276030 1.540839 -1.098387 3 1 0 1.119506 1.122758 -2.093077 4 1 0 2.235513 2.053752 -1.080260 5 6 0 1.244723 0.449957 -0.045023 6 1 0 1.374733 0.888339 0.948478 7 6 0 -0.019386 -0.404406 -0.085290 8 1 0 0.055495 -1.180883 0.678211 9 1 0 -0.081584 -0.889740 -1.061016 10 6 0 -1.306482 0.368526 0.150595 11 1 0 -1.490031 1.078746 -0.655859 12 6 0 -1.405069 1.040264 1.501667 13 1 0 -0.670329 1.840967 1.573414 14 1 0 -1.213951 0.328306 2.304618 15 1 0 -2.393575 1.473551 1.643036 16 8 0 2.394841 -0.344341 -0.316460 17 8 0 2.612558 -1.211556 0.791126 18 1 0 2.447384 -2.074102 0.398186 19 8 0 -2.422507 -0.572915 0.098893 20 8 0 -2.661872 -0.982108 -1.109751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3909905 0.8308211 0.7980797 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 492.2570902367 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 = 492.2445727449 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.020247 -0.000002 -0.001524 Ang= 2.33 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) = -497.865073573 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 0.000025882 0.000010078 0.000071507 2 6 0.000039635 0.000012286 -0.000116797 3 1 -0.000004081 -0.000023664 0.000035016 4 1 0.000034157 -0.000010714 -0.000028988 5 6 -0.000388368 -0.000020962 0.000128841 6 1 0.000003129 -0.000016705 -0.000053838 7 6 0.000068647 -0.000277410 -0.000004698 8 1 -0.000002442 0.000043041 -0.000062619 9 1 0.000052809 0.000011459 0.000036967 10 6 0.000167280 0.000215396 0.000078361 11 1 -0.000041673 -0.000106511 -0.000010140 12 6 0.000050367 -0.000030027 0.000029194 13 1 0.000030655 0.000038070 0.000047468 14 1 -0.000004649 0.000024812 -0.000017218 15 1 -0.000019887 -0.000020453 -0.000025952 16 8 0.000232964 0.000758177 -0.000361131 17 8 -0.000008947 -0.000718274 0.000423231 18 1 -0.000083552 0.000161762 -0.000093729 19 8 0.000048315 -0.000470284 0.000929865 20 8 -0.000200242 0.000419924 -0.001005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005342 RMS 0.000264730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106874 RMS 0.000155242 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= -2.63D-05 DEPred=-2.81D-05 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 9.0641D-01 2.2822D-01 Trust test= 9.35D-01 RLast= 7.61D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00340 0.00394 0.00470 0.00619 Eigenvalues --- 0.00705 0.01158 0.03414 0.03796 0.04093 Eigenvalues --- 0.04850 0.04936 0.05327 0.05606 0.05635 Eigenvalues --- 0.05678 0.05753 0.07690 0.07929 0.08565 Eigenvalues --- 0.12255 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16043 0.16110 0.16591 0.16829 0.16957 Eigenvalues --- 0.19202 0.19811 0.22390 0.26046 0.28974 Eigenvalues --- 0.29118 0.29961 0.30006 0.32486 0.33963 Eigenvalues --- 0.34063 0.34133 0.34159 0.34172 0.34225 Eigenvalues --- 0.34240 0.34292 0.34341 0.34677 0.35989 Eigenvalues --- 0.37844 0.44018 0.52816 0.59260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.81876733D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93592 0.06451 -0.00043 Iteration 1 RMS(Cart)= 0.00261044 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05860 0.00003 -0.00005 0.00025 0.00020 2.05881 R2 2.06032 -0.00004 -0.00004 0.00002 -0.00002 2.06030 R3 2.05626 0.00002 -0.00004 0.00018 0.00014 2.05640 R4 2.86627 -0.00001 0.00000 0.00006 0.00006 2.86634 R5 2.06675 -0.00005 -0.00004 -0.00003 -0.00007 2.06668 R6 2.88425 -0.00006 0.00001 -0.00012 -0.00011 2.88413 R7 2.69070 0.00007 -0.00010 0.00068 0.00058 2.69128 R8 2.06271 -0.00005 -0.00006 0.00003 -0.00003 2.06268 R9 2.06271 -0.00004 -0.00005 0.00006 0.00001 2.06272 R10 2.87194 0.00001 0.00002 0.00002 0.00004 2.87198 R11 2.06012 -0.00009 -0.00005 -0.00012 -0.00017 2.05996 R12 2.85739 0.00003 0.00000 0.00016 0.00015 2.85755 R13 2.76087 0.00017 0.00000 0.00063 0.00063 2.76150 R14 2.05808 0.00007 -0.00005 0.00033 0.00028 2.05836 R15 2.05984 -0.00003 -0.00004 0.00005 0.00001 2.05985 R16 2.05700 0.00000 -0.00004 0.00014 0.00010 2.05710 R17 2.68993 0.00059 0.00001 0.00191 0.00192 2.69185 R18 1.81814 0.00003 -0.00011 0.00043 0.00031 1.81845 R19 2.45341 0.00111 -0.00012 0.00212 0.00201 2.45542 A1 1.89126 0.00003 -0.00003 0.00037 0.00035 1.89161 A2 1.88890 0.00000 -0.00002 -0.00001 -0.00003 1.88887 A3 1.92619 0.00001 0.00003 0.00008 0.00011 1.92630 A4 1.89921 0.00001 0.00001 -0.00011 -0.00010 1.89911 A5 1.93354 -0.00001 -0.00006 0.00012 0.00006 1.93360 A6 1.92373 -0.00003 0.00006 -0.00044 -0.00038 1.92335 A7 1.91785 0.00000 -0.00004 0.00044 0.00040 1.91825 A8 1.98381 0.00017 0.00011 0.00057 0.00068 1.98449 A9 1.82570 -0.00009 0.00003 -0.00045 -0.00042 1.82528 A10 1.92495 -0.00006 0.00004 -0.00021 -0.00016 1.92478 A11 1.87628 0.00001 -0.00014 -0.00039 -0.00053 1.87575 A12 1.93019 -0.00003 -0.00002 -0.00003 -0.00004 1.93014 A13 1.89962 0.00006 -0.00010 0.00068 0.00057 1.90019 A14 1.89618 0.00000 -0.00004 -0.00024 -0.00028 1.89590 A15 1.99615 -0.00014 0.00013 -0.00094 -0.00082 1.99534 A16 1.88901 -0.00003 -0.00004 0.00006 0.00002 1.88904 A17 1.88738 0.00004 0.00006 0.00012 0.00018 1.88755 A18 1.89296 0.00008 -0.00002 0.00037 0.00036 1.89332 A19 1.93811 0.00005 0.00004 0.00026 0.00030 1.93841 A20 2.00407 -0.00007 0.00005 -0.00030 -0.00025 2.00382 A21 1.88990 0.00002 0.00003 0.00002 0.00005 1.88995 A22 1.93970 0.00001 -0.00003 0.00016 0.00012 1.93982 A23 1.83901 -0.00005 -0.00016 -0.00022 -0.00038 1.83863 A24 1.84220 0.00004 0.00005 0.00007 0.00012 1.84232 A25 1.91930 0.00003 0.00006 0.00017 0.00023 1.91953 A26 1.93543 -0.00002 -0.00006 -0.00001 -0.00007 1.93536 A27 1.93060 -0.00003 0.00003 -0.00033 -0.00030 1.93030 A28 1.88956 0.00000 -0.00002 0.00014 0.00012 1.88968 A29 1.88751 0.00001 -0.00003 0.00018 0.00015 1.88766 A30 1.90027 0.00001 0.00001 -0.00013 -0.00012 1.90015 A31 1.89133 -0.00061 -0.00023 -0.00102 -0.00125 1.89008 A32 1.77434 -0.00036 -0.00015 -0.00123 -0.00138 1.77296 A33 1.95722 -0.00006 0.00017 -0.00062 -0.00044 1.95678 D1 -1.01907 0.00001 -0.00051 0.00646 0.00595 -1.01312 D2 1.14748 0.00005 -0.00040 0.00695 0.00655 1.15403 D3 -3.02856 0.00005 -0.00034 0.00694 0.00661 -3.02196 D4 -3.11377 -0.00002 -0.00046 0.00586 0.00541 -3.10836 D5 -0.94721 0.00003 -0.00035 0.00635 0.00600 -0.94121 D6 1.15993 0.00002 -0.00029 0.00635 0.00606 1.16599 D7 1.06639 0.00000 -0.00047 0.00622 0.00574 1.07213 D8 -3.05024 0.00004 -0.00037 0.00671 0.00634 -3.04390 D9 -0.94310 0.00004 -0.00031 0.00670 0.00639 -0.93670 D10 3.10819 -0.00005 -0.00125 -0.00045 -0.00170 3.10650 D11 1.05489 -0.00004 -0.00113 -0.00076 -0.00189 1.05300 D12 -1.06238 -0.00005 -0.00117 -0.00043 -0.00160 -1.06398 D13 -1.01228 0.00003 -0.00119 0.00040 -0.00079 -1.01307 D14 -3.06559 0.00003 -0.00107 0.00009 -0.00098 -3.06657 D15 1.10033 0.00003 -0.00111 0.00042 -0.00069 1.09964 D16 1.06083 -0.00002 -0.00135 -0.00023 -0.00158 1.05925 D17 -0.99247 -0.00002 -0.00123 -0.00054 -0.00177 -0.99424 D18 -3.10974 -0.00002 -0.00127 -0.00021 -0.00148 -3.11122 D19 2.91999 -0.00001 -0.00033 0.00406 0.00373 2.92372 D20 0.88162 0.00004 -0.00024 0.00395 0.00371 0.88533 D21 -1.22080 0.00013 -0.00019 0.00446 0.00427 -1.21653 D22 1.14144 -0.00001 -0.00038 0.00199 0.00161 1.14305 D23 -1.07747 0.00000 -0.00041 0.00179 0.00138 -1.07609 D24 -3.13069 -0.00003 -0.00052 0.00187 0.00135 -3.12934 D25 -3.02238 0.00001 -0.00038 0.00232 0.00193 -3.02045 D26 1.04189 0.00001 -0.00042 0.00212 0.00171 1.04359 D27 -1.01133 -0.00002 -0.00053 0.00220 0.00167 -1.00965 D28 -0.97759 0.00004 -0.00040 0.00265 0.00225 -0.97535 D29 3.08667 0.00004 -0.00043 0.00246 0.00202 3.08870 D30 1.03346 0.00001 -0.00055 0.00254 0.00199 1.03545 D31 1.17283 0.00001 -0.00024 0.00227 0.00203 1.17486 D32 -0.91647 0.00000 -0.00022 0.00199 0.00178 -0.91470 D33 -3.02664 0.00002 -0.00022 0.00239 0.00218 -3.02447 D34 -1.04527 -0.00001 -0.00031 0.00202 0.00171 -1.04356 D35 -3.13458 -0.00002 -0.00029 0.00175 0.00146 -3.13312 D36 1.03844 0.00000 -0.00029 0.00215 0.00186 1.04030 D37 -3.03031 0.00002 -0.00013 0.00217 0.00203 -3.02828 D38 1.16356 0.00001 -0.00011 0.00189 0.00178 1.16534 D39 -0.94661 0.00003 -0.00011 0.00229 0.00218 -0.94443 D40 -1.26249 -0.00004 -0.00012 -0.00131 -0.00143 -1.26392 D41 0.81241 0.00000 -0.00013 -0.00112 -0.00125 0.81116 D42 2.86645 0.00001 -0.00022 -0.00101 -0.00123 2.86522 D43 1.98681 -0.00007 -0.00255 0.00050 -0.00205 1.98476 Item Value Threshold Converged? Maximum Force 0.001107 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.008534 0.001800 NO RMS Displacement 0.002610 0.001200 NO Predicted change in Energy=-4.130347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.490336 2.317648 0.761764 2 6 0 1.272838 1.886905 0.137984 3 1 0 1.106454 2.205615 -0.891296 4 1 0 2.230797 2.277335 0.475704 5 6 0 1.257907 0.373754 0.242055 6 1 0 1.392155 0.070821 1.284292 7 6 0 0.000854 -0.268740 -0.337914 8 1 0 0.088346 -1.353580 -0.254887 9 1 0 -0.065474 -0.011474 -1.396631 10 6 0 -1.290067 0.155549 0.342708 11 1 0 -1.487179 1.215664 0.182766 12 6 0 -1.380940 -0.200920 1.809428 13 1 0 -0.653220 0.376158 2.378501 14 1 0 -1.174788 -1.259831 1.965525 15 1 0 -2.372226 0.025792 2.197940 16 8 0 2.412793 -0.046528 -0.477557 17 8 0 2.641774 -1.422966 -0.191056 18 1 0 2.478764 -1.828488 -1.048360 19 8 0 -2.399340 -0.545405 -0.300446 20 8 0 -2.647688 -0.081948 -1.488658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089473 0.000000 3 H 1.767699 1.090265 0.000000 4 H 1.764273 1.088198 1.771434 0.000000 5 C 2.153598 1.516799 2.159430 2.150518 0.000000 6 H 2.476801 2.150911 3.061397 2.495162 1.093640 7 C 2.852768 2.547789 2.766047 3.480965 1.526218 8 H 3.830546 3.472479 3.756252 4.278715 2.144412 9 H 3.223725 2.783876 2.558176 3.743947 2.141268 10 C 2.831981 3.099676 3.386569 4.112925 2.559280 11 H 2.336701 2.840821 2.976667 3.877667 2.871903 12 C 3.307938 3.767662 4.390040 4.578778 3.122566 13 H 2.773254 3.318429 4.139437 3.943687 2.866498 14 H 4.125534 4.385513 5.037341 5.131191 3.399552 15 H 3.938205 4.581883 5.137725 5.405864 4.138167 16 O 3.289542 2.327348 2.636257 2.518366 1.424163 17 O 4.419134 3.596874 4.001768 3.782288 2.308869 18 H 4.941745 4.082379 4.264023 4.386575 2.829405 19 O 4.204234 4.426426 4.495309 5.477995 3.809805 20 O 4.546389 4.678982 4.436594 5.764074 4.296126 6 7 8 9 10 6 H 0.000000 7 C 2.163925 0.000000 8 H 2.469394 1.091524 0.000000 9 H 3.052671 1.091544 1.768753 0.000000 10 C 2.843955 1.519785 2.129463 2.133736 0.000000 11 H 3.288555 2.165366 3.045461 2.453897 1.090082 12 C 2.835432 2.554414 2.783671 3.470613 1.512149 13 H 2.339676 2.867510 3.236765 3.840225 2.144457 14 H 2.970507 2.769517 2.556272 3.754074 2.156414 15 H 3.873932 3.485515 3.738107 4.271233 2.151694 16 O 2.039505 2.426175 2.676008 2.643432 3.798005 17 O 2.443276 2.885873 2.555168 3.282516 4.270362 18 H 3.198337 3.012903 2.563052 3.145788 4.480576 19 O 4.155306 2.416377 2.616066 2.633180 1.461324 20 O 4.902338 2.893766 3.259619 2.584815 2.292038 11 12 13 14 15 11 H 0.000000 12 C 2.159635 0.000000 13 H 2.494296 1.089238 0.000000 14 H 3.066577 1.090027 1.766081 0.000000 15 H 2.502005 1.088571 1.763616 1.772203 0.000000 16 O 4.151980 4.432443 4.211433 4.506827 5.482693 17 O 4.914303 4.655917 4.549336 4.386753 5.739896 18 H 5.148907 5.070823 5.139374 4.770254 6.124453 19 O 2.041297 2.367990 3.327908 2.672930 2.562993 20 O 2.413345 3.534992 4.375235 3.935507 3.698444 16 17 18 19 20 16 O 0.000000 17 O 1.424464 0.000000 18 H 1.872311 0.962284 0.000000 19 O 4.841164 5.118096 5.099174 0.000000 20 O 5.160625 5.608967 5.433671 1.299352 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.499563 2.280550 -0.900177 2 6 0 1.277731 1.543424 -1.095243 3 1 0 1.116425 1.128346 -2.090416 4 1 0 2.239791 2.051698 -1.078759 5 6 0 1.244840 0.450276 -0.044232 6 1 0 1.374182 0.886032 0.950472 7 6 0 -0.018954 -0.404312 -0.087196 8 1 0 0.055645 -1.183440 0.673606 9 1 0 -0.080897 -0.886218 -1.064641 10 6 0 -1.305654 0.368535 0.151251 11 1 0 -1.490058 1.080228 -0.653588 12 6 0 -1.402590 1.037610 1.503854 13 1 0 -0.668848 1.839400 1.575937 14 1 0 -1.209127 0.324297 2.305050 15 1 0 -2.391631 1.468988 1.647729 16 8 0 2.395611 -0.343413 -0.316308 17 8 0 2.607995 -1.216633 0.788897 18 1 0 2.441311 -2.076576 0.390520 19 8 0 -2.422287 -0.572651 0.098631 20 8 0 -2.663643 -0.978116 -1.112013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3895744 0.8311782 0.7982960 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 492.2248271890 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 = 492.2123057396 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001205 -0.000020 0.000365 Ang= -0.14 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) = -497.865078452 A.U. after 14 cycles NFock= 14 Conv=0.29D-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 0.000038425 -0.000021109 0.000005982 2 6 -0.000025212 0.000004899 -0.000057263 3 1 -0.000006434 -0.000009909 0.000038785 4 1 -0.000016816 -0.000020241 -0.000012020 5 6 -0.000126380 -0.000100996 0.000040837 6 1 -0.000004738 0.000023827 -0.000018809 7 6 0.000010746 -0.000098226 -0.000025701 8 1 0.000007303 0.000081514 -0.000012408 9 1 0.000011542 -0.000004793 0.000028672 10 6 0.000033580 0.000087488 -0.000019433 11 1 0.000000277 -0.000042360 0.000004595 12 6 0.000005305 -0.000012363 0.000029044 13 1 -0.000042815 -0.000013370 -0.000018916 14 1 0.000002036 0.000031953 -0.000005829 15 1 0.000023822 -0.000011192 -0.000015378 16 8 0.000095200 0.000176034 -0.000106928 17 8 -0.000026173 -0.000211072 0.000010786 18 1 0.000001123 0.000127102 0.000090293 19 8 0.000010869 -0.000049016 0.000124209 20 8 0.000008339 0.000061833 -0.000080519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211072 RMS 0.000060724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162769 RMS 0.000039516 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= -4.88D-06 DEPred=-4.13D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 9.0641D-01 6.6353D-02 Trust test= 1.18D+00 RLast= 2.21D-02 DXMaxT set to 5.39D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00346 0.00364 0.00468 0.00616 Eigenvalues --- 0.00705 0.01168 0.03406 0.03788 0.04112 Eigenvalues --- 0.04841 0.04951 0.05355 0.05604 0.05635 Eigenvalues --- 0.05681 0.05753 0.07737 0.07927 0.08556 Eigenvalues --- 0.12276 0.15697 0.16000 0.16000 0.16004 Eigenvalues --- 0.16013 0.16085 0.16242 0.16827 0.16950 Eigenvalues --- 0.19270 0.20038 0.21874 0.25367 0.28401 Eigenvalues --- 0.29082 0.29645 0.30029 0.32399 0.33963 Eigenvalues --- 0.34068 0.34139 0.34158 0.34208 0.34234 Eigenvalues --- 0.34285 0.34320 0.34338 0.34704 0.36410 Eigenvalues --- 0.37868 0.43773 0.54392 0.60812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.24232122D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25147 -0.23505 -0.01686 0.00044 Iteration 1 RMS(Cart)= 0.00221871 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 -0.00003 0.00006 -0.00011 -0.00004 2.05876 R2 2.06030 -0.00004 0.00000 -0.00010 -0.00009 2.06021 R3 2.05640 -0.00003 0.00004 -0.00007 -0.00003 2.05637 R4 2.86634 -0.00005 0.00002 -0.00013 -0.00011 2.86623 R5 2.06668 -0.00003 -0.00001 -0.00005 -0.00006 2.06662 R6 2.88413 -0.00008 -0.00003 -0.00022 -0.00025 2.88389 R7 2.69128 0.00003 0.00017 0.00012 0.00029 2.69157 R8 2.06268 -0.00008 0.00001 -0.00025 -0.00024 2.06244 R9 2.06272 -0.00003 0.00001 -0.00007 -0.00005 2.06267 R10 2.87198 -0.00001 0.00000 0.00003 0.00004 2.87202 R11 2.05996 -0.00004 -0.00003 -0.00009 -0.00012 2.05984 R12 2.85755 -0.00001 0.00004 0.00002 0.00006 2.85761 R13 2.76150 -0.00004 0.00016 -0.00022 -0.00006 2.76145 R14 2.05836 -0.00004 0.00008 -0.00017 -0.00009 2.05828 R15 2.05985 -0.00003 0.00001 -0.00008 -0.00006 2.05979 R16 2.05710 -0.00003 0.00004 -0.00008 -0.00005 2.05705 R17 2.69185 0.00010 0.00048 0.00006 0.00054 2.69239 R18 1.81845 -0.00013 0.00011 -0.00027 -0.00017 1.81829 R19 2.45542 0.00009 0.00054 -0.00004 0.00050 2.45591 A1 1.89161 0.00001 0.00009 0.00010 0.00019 1.89180 A2 1.88887 0.00001 0.00000 -0.00008 -0.00008 1.88878 A3 1.92630 -0.00001 0.00002 -0.00011 -0.00009 1.92621 A4 1.89911 0.00001 -0.00003 0.00007 0.00004 1.89916 A5 1.93360 0.00001 0.00003 0.00017 0.00020 1.93379 A6 1.92335 -0.00002 -0.00011 -0.00014 -0.00026 1.92309 A7 1.91825 0.00001 0.00011 -0.00018 -0.00007 1.91818 A8 1.98449 -0.00004 0.00014 -0.00044 -0.00029 1.98420 A9 1.82528 -0.00003 -0.00011 -0.00021 -0.00032 1.82496 A10 1.92478 0.00001 -0.00005 0.00019 0.00014 1.92492 A11 1.87575 -0.00001 -0.00010 0.00009 -0.00001 1.87574 A12 1.93014 0.00006 -0.00001 0.00055 0.00055 1.93069 A13 1.90019 0.00003 0.00017 0.00019 0.00036 1.90055 A14 1.89590 0.00002 -0.00006 -0.00011 -0.00017 1.89573 A15 1.99534 -0.00010 -0.00024 -0.00043 -0.00067 1.99466 A16 1.88904 -0.00002 0.00002 0.00006 0.00008 1.88912 A17 1.88755 0.00004 0.00003 0.00032 0.00035 1.88790 A18 1.89332 0.00003 0.00009 -0.00001 0.00009 1.89341 A19 1.93841 0.00000 0.00007 0.00006 0.00013 1.93853 A20 2.00382 0.00001 -0.00007 0.00015 0.00008 2.00390 A21 1.88995 0.00000 0.00000 -0.00001 0.00000 1.88994 A22 1.93982 0.00000 0.00004 0.00001 0.00005 1.93987 A23 1.83863 -0.00001 -0.00005 -0.00015 -0.00020 1.83843 A24 1.84232 -0.00001 0.00002 -0.00010 -0.00008 1.84224 A25 1.91953 0.00001 0.00004 0.00002 0.00006 1.91960 A26 1.93536 0.00000 0.00000 0.00005 0.00005 1.93541 A27 1.93030 -0.00001 -0.00008 -0.00002 -0.00010 1.93019 A28 1.88968 0.00000 0.00003 0.00003 0.00006 1.88974 A29 1.88766 0.00000 0.00005 -0.00009 -0.00005 1.88761 A30 1.90015 0.00000 -0.00003 0.00001 -0.00002 1.90013 A31 1.89008 -0.00016 -0.00026 -0.00026 -0.00052 1.88956 A32 1.77296 -0.00014 -0.00031 -0.00059 -0.00090 1.77206 A33 1.95678 -0.00010 -0.00016 -0.00033 -0.00049 1.95629 D1 -1.01312 0.00001 0.00162 0.00277 0.00439 -1.00873 D2 1.15403 0.00001 0.00174 0.00256 0.00430 1.15834 D3 -3.02196 0.00004 0.00174 0.00286 0.00460 -3.01736 D4 -3.10836 0.00000 0.00147 0.00261 0.00408 -3.10428 D5 -0.94121 0.00000 0.00159 0.00240 0.00400 -0.93721 D6 1.16599 0.00003 0.00159 0.00270 0.00429 1.17028 D7 1.07213 0.00000 0.00156 0.00251 0.00407 1.07620 D8 -3.04390 -0.00001 0.00168 0.00230 0.00398 -3.03992 D9 -0.93670 0.00002 0.00168 0.00259 0.00428 -0.93243 D10 3.10650 0.00000 -0.00011 0.00201 0.00189 3.10839 D11 1.05300 -0.00001 -0.00019 0.00189 0.00169 1.05469 D12 -1.06398 0.00000 -0.00011 0.00226 0.00215 -1.06182 D13 -1.01307 -0.00001 0.00010 0.00159 0.00169 -1.01138 D14 -3.06657 -0.00002 0.00002 0.00147 0.00149 -3.06508 D15 1.09964 0.00000 0.00010 0.00185 0.00195 1.10159 D16 1.05925 0.00002 -0.00006 0.00217 0.00211 1.06136 D17 -0.99424 0.00001 -0.00014 0.00205 0.00191 -0.99233 D18 -3.11122 0.00003 -0.00006 0.00243 0.00237 -3.10885 D19 2.92372 0.00002 0.00102 0.00021 0.00123 2.92495 D20 0.88533 0.00002 0.00099 0.00048 0.00147 0.88680 D21 -1.21653 -0.00002 0.00112 -0.00014 0.00098 -1.21555 D22 1.14305 -0.00001 0.00049 -0.00131 -0.00081 1.14224 D23 -1.07609 -0.00001 0.00045 -0.00150 -0.00106 -1.07715 D24 -3.12934 -0.00001 0.00047 -0.00146 -0.00099 -3.13033 D25 -3.02045 -0.00001 0.00058 -0.00112 -0.00055 -3.02100 D26 1.04359 -0.00001 0.00053 -0.00132 -0.00079 1.04280 D27 -1.00965 -0.00001 0.00055 -0.00127 -0.00072 -1.01038 D28 -0.97535 0.00001 0.00066 -0.00088 -0.00021 -0.97556 D29 3.08870 0.00001 0.00061 -0.00107 -0.00046 3.08824 D30 1.03545 0.00001 0.00063 -0.00103 -0.00039 1.03506 D31 1.17486 0.00001 0.00057 0.00177 0.00234 1.17720 D32 -0.91470 0.00001 0.00050 0.00169 0.00219 -0.91251 D33 -3.02447 0.00001 0.00060 0.00165 0.00225 -3.02221 D34 -1.04356 0.00000 0.00051 0.00155 0.00206 -1.04150 D35 -3.13312 0.00000 0.00044 0.00147 0.00191 -3.13121 D36 1.04030 0.00000 0.00054 0.00143 0.00197 1.04227 D37 -3.02828 0.00001 0.00054 0.00178 0.00232 -3.02596 D38 1.16534 0.00001 0.00047 0.00169 0.00217 1.16751 D39 -0.94443 0.00001 0.00057 0.00166 0.00223 -0.94220 D40 -1.26392 0.00000 -0.00033 -0.00040 -0.00073 -1.26465 D41 0.81116 0.00000 -0.00028 -0.00041 -0.00069 0.81047 D42 2.86522 -0.00001 -0.00026 -0.00051 -0.00077 2.86445 D43 1.98476 -0.00001 0.00018 -0.00105 -0.00087 1.98389 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.011041 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-6.625690D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.491665 2.315898 0.766153 2 6 0 1.271580 1.885926 0.138652 3 1 0 1.100611 2.205014 -0.889707 4 1 0 2.230789 2.276616 0.472445 5 6 0 1.258071 0.372793 0.242346 6 1 0 1.392814 0.069812 1.284473 7 6 0 0.001394 -0.270254 -0.337475 8 1 0 0.088418 -1.354914 -0.253301 9 1 0 -0.064312 -0.013972 -1.396442 10 6 0 -1.289379 0.155794 0.342375 11 1 0 -1.485525 1.215905 0.181639 12 6 0 -1.381354 -0.199721 1.809292 13 1 0 -0.654961 0.378580 2.378733 14 1 0 -1.174272 -1.258265 1.966407 15 1 0 -2.373292 0.026211 2.196519 16 8 0 2.413581 -0.045837 -0.477535 17 8 0 2.642726 -1.422828 -0.192404 18 1 0 2.479255 -1.826695 -1.050303 19 8 0 -2.399091 -0.544390 -0.300790 20 8 0 -2.646621 -0.080310 -1.489214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089449 0.000000 3 H 1.767762 1.090216 0.000000 4 H 1.764188 1.088182 1.771409 0.000000 5 C 2.153464 1.516741 2.159484 2.150271 0.000000 6 H 2.475001 2.150784 3.061296 2.496313 1.093610 7 C 2.854214 2.547386 2.764089 3.480333 1.526086 8 H 3.831025 3.472253 3.755348 4.278373 2.144465 9 H 3.227107 2.784014 2.556898 3.742596 2.141007 10 C 2.831564 3.097316 3.380736 4.111737 2.558632 11 H 2.336861 2.837675 2.968875 3.875650 2.870861 12 C 3.305250 3.765503 4.384916 4.578971 3.122444 13 H 2.769182 3.316868 4.135286 3.945127 2.867730 14 H 4.121965 4.382786 5.032572 5.130472 3.398387 15 H 3.936571 4.580223 5.132249 5.406877 4.138322 16 O 3.289120 2.327135 2.638201 2.515881 1.424318 17 O 4.418594 3.596873 4.003197 3.781217 2.308794 18 H 4.940759 4.081133 4.263933 4.383795 2.828423 19 O 4.204294 4.424180 4.489316 5.476473 3.809338 20 O 4.547234 4.676359 4.429883 5.761280 4.295373 6 7 8 9 10 6 H 0.000000 7 C 2.163888 0.000000 8 H 2.469016 1.091397 0.000000 9 H 3.052465 1.091516 1.768678 0.000000 10 C 2.844134 1.519805 2.129646 2.133797 0.000000 11 H 3.288557 2.165427 3.045583 2.454135 1.090020 12 C 2.836210 2.554521 2.783700 3.470710 1.512182 13 H 2.342248 2.868723 3.238088 3.841211 2.144498 14 H 2.969638 2.768796 2.555548 3.753535 2.156453 15 H 3.875213 3.485420 3.737531 4.271108 2.151630 16 O 2.039611 2.426649 2.677751 2.642983 3.798002 17 O 2.443649 2.885499 2.555936 3.280646 4.270771 18 H 3.198167 3.011715 2.563961 3.142532 4.480225 19 O 4.155580 2.416366 2.616659 2.633057 1.461294 20 O 4.902338 2.893885 3.260757 2.584827 2.291849 11 12 13 14 15 11 H 0.000000 12 C 2.159653 0.000000 13 H 2.493626 1.089193 0.000000 14 H 3.066560 1.089993 1.766057 0.000000 15 H 2.502648 1.088545 1.763527 1.772139 0.000000 16 O 4.150847 4.433372 4.213590 4.507275 5.483603 17 O 4.913784 4.657896 4.553082 4.388282 5.741698 18 H 5.147288 5.072340 5.142454 4.771993 6.125547 19 O 2.041073 2.367917 3.327718 2.673944 2.561797 20 O 2.412482 3.534870 4.374735 3.936586 3.697389 16 17 18 19 20 16 O 0.000000 17 O 1.424750 0.000000 18 H 1.871853 0.962196 0.000000 19 O 4.841653 5.118918 5.099445 0.000000 20 O 5.160459 5.609034 5.432965 1.299614 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.499256 2.279826 -0.901608 2 6 0 1.275169 1.540781 -1.098262 3 1 0 1.109257 1.123902 -2.091869 4 1 0 2.238242 2.047232 -1.086511 5 6 0 1.244485 0.450170 -0.044635 6 1 0 1.374335 0.888516 0.948831 7 6 0 -0.018529 -0.405483 -0.084565 8 1 0 0.056162 -1.181672 0.679044 9 1 0 -0.079849 -0.890929 -1.060264 10 6 0 -1.305385 0.368207 0.150408 11 1 0 -1.489360 1.077150 -0.656870 12 6 0 -1.403430 1.041687 1.500781 13 1 0 -0.671381 1.845209 1.570048 14 1 0 -1.208498 0.331527 2.304372 15 1 0 -2.393309 1.471538 1.643255 16 8 0 2.396227 -0.342584 -0.316135 17 8 0 2.609455 -1.214071 0.790643 18 1 0 2.442663 -2.074265 0.393063 19 8 0 -2.421997 -0.573080 0.100039 20 8 0 -2.662607 -0.981541 -1.110028 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3902633 0.8313028 0.7983064 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 492.2409588800 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 = 492.2284330591 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001208 -0.000059 -0.000229 Ang= 0.14 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) = -497.865079114 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000022341 0.000002460 -0.000004156 2 6 -0.000014254 0.000039344 -0.000005276 3 1 -0.000004540 0.000003765 0.000011504 4 1 -0.000011658 -0.000003052 -0.000001115 5 6 0.000021905 -0.000008132 -0.000003759 6 1 0.000000334 0.000003788 -0.000004165 7 6 0.000012020 -0.000021956 -0.000008018 8 1 -0.000002061 0.000009494 -0.000000084 9 1 -0.000007732 0.000001982 0.000009433 10 6 -0.000020375 -0.000012891 -0.000003951 11 1 0.000016544 -0.000011377 0.000006129 12 6 0.000017882 -0.000007023 0.000002894 13 1 -0.000006564 -0.000004823 -0.000006295 14 1 0.000001969 0.000011931 -0.000000136 15 1 0.000009674 0.000001444 -0.000009079 16 8 -0.000038308 0.000001522 0.000047135 17 8 -0.000021861 -0.000016587 -0.000064926 18 1 0.000017330 0.000000401 0.000048534 19 8 -0.000008229 0.000065145 -0.000127539 20 8 0.000015584 -0.000055435 0.000112870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127539 RMS 0.000029983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126545 RMS 0.000018800 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= -6.62D-07 DEPred=-6.63D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.59D-02 DXMaxT set to 5.39D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00298 0.00366 0.00470 0.00616 Eigenvalues --- 0.00704 0.01151 0.03423 0.03849 0.04108 Eigenvalues --- 0.04822 0.04982 0.05356 0.05591 0.05637 Eigenvalues --- 0.05680 0.05753 0.07809 0.07947 0.08569 Eigenvalues --- 0.12288 0.15869 0.16000 0.16000 0.16007 Eigenvalues --- 0.16065 0.16127 0.16798 0.16922 0.17431 Eigenvalues --- 0.19421 0.20174 0.21355 0.25712 0.27945 Eigenvalues --- 0.29049 0.29984 0.30386 0.32543 0.33969 Eigenvalues --- 0.34069 0.34154 0.34169 0.34220 0.34233 Eigenvalues --- 0.34290 0.34324 0.34332 0.34776 0.35150 Eigenvalues --- 0.38569 0.43821 0.53036 0.62713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.78302638D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90694 0.14575 -0.05827 -0.00048 0.00606 Iteration 1 RMS(Cart)= 0.00057105 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05876 -0.00002 0.00001 -0.00006 -0.00005 2.05871 R2 2.06021 -0.00001 0.00000 -0.00002 -0.00003 2.06018 R3 2.05637 -0.00001 0.00000 -0.00003 -0.00003 2.05633 R4 2.86623 0.00004 0.00000 0.00011 0.00011 2.86634 R5 2.06662 -0.00001 -0.00001 0.00000 -0.00001 2.06661 R6 2.88389 -0.00001 0.00000 -0.00005 -0.00005 2.88383 R7 2.69157 -0.00005 0.00000 -0.00009 -0.00008 2.69149 R8 2.06244 -0.00001 0.00000 -0.00005 -0.00005 2.06240 R9 2.06267 -0.00001 -0.00001 -0.00002 -0.00002 2.06264 R10 2.87202 -0.00004 -0.00002 -0.00008 -0.00010 2.87191 R11 2.05984 -0.00001 -0.00001 -0.00003 -0.00004 2.05980 R12 2.85761 -0.00001 -0.00001 -0.00002 -0.00003 2.85758 R13 2.76145 0.00000 0.00005 -0.00009 -0.00004 2.76141 R14 2.05828 -0.00001 0.00001 -0.00005 -0.00003 2.05824 R15 2.05979 -0.00001 0.00000 -0.00003 -0.00003 2.05975 R16 2.05705 -0.00001 0.00000 -0.00003 -0.00003 2.05702 R17 2.69239 0.00001 0.00011 -0.00008 0.00003 2.69242 R18 1.81829 -0.00005 0.00001 -0.00010 -0.00009 1.81820 R19 2.45591 -0.00013 0.00006 -0.00021 -0.00015 2.45576 A1 1.89180 -0.00001 0.00000 0.00001 0.00001 1.89181 A2 1.88878 -0.00001 0.00001 -0.00011 -0.00010 1.88869 A3 1.92621 0.00001 0.00002 0.00002 0.00004 1.92625 A4 1.89916 0.00000 0.00000 0.00001 0.00001 1.89917 A5 1.93379 0.00001 -0.00003 0.00014 0.00010 1.93390 A6 1.92309 0.00000 0.00001 -0.00007 -0.00006 1.92303 A7 1.91818 -0.00001 0.00002 -0.00001 0.00001 1.91819 A8 1.98420 0.00001 0.00006 0.00001 0.00007 1.98427 A9 1.82496 0.00002 0.00002 0.00007 0.00009 1.82505 A10 1.92492 0.00000 -0.00001 0.00001 0.00000 1.92493 A11 1.87574 0.00000 -0.00005 -0.00002 -0.00007 1.87567 A12 1.93069 -0.00003 -0.00004 -0.00006 -0.00010 1.93059 A13 1.90055 0.00001 -0.00001 0.00007 0.00006 1.90061 A14 1.89573 0.00001 0.00000 0.00007 0.00007 1.89580 A15 1.99466 -0.00002 0.00001 -0.00020 -0.00019 1.99447 A16 1.88912 0.00000 0.00000 0.00005 0.00005 1.88917 A17 1.88790 0.00000 -0.00001 0.00001 0.00000 1.88791 A18 1.89341 0.00000 0.00000 0.00001 0.00001 1.89342 A19 1.93853 0.00000 0.00002 -0.00008 -0.00006 1.93847 A20 2.00390 -0.00003 -0.00001 -0.00013 -0.00014 2.00376 A21 1.88994 0.00001 0.00000 0.00006 0.00006 1.89000 A22 1.93987 0.00001 0.00000 -0.00003 -0.00002 1.93985 A23 1.83843 0.00000 -0.00003 0.00013 0.00010 1.83853 A24 1.84224 0.00002 0.00002 0.00008 0.00010 1.84234 A25 1.91960 0.00000 0.00002 -0.00004 -0.00003 1.91957 A26 1.93541 0.00000 -0.00002 0.00007 0.00005 1.93546 A27 1.93019 -0.00001 -0.00001 -0.00004 -0.00005 1.93015 A28 1.88974 0.00000 0.00000 -0.00001 -0.00001 1.88973 A29 1.88761 0.00000 0.00001 -0.00002 -0.00001 1.88761 A30 1.90013 0.00000 0.00000 0.00004 0.00004 1.90017 A31 1.88956 0.00000 -0.00004 -0.00001 -0.00005 1.88951 A32 1.77206 0.00004 -0.00002 0.00014 0.00012 1.77218 A33 1.95629 0.00003 0.00002 0.00003 0.00005 1.95634 D1 -1.00873 0.00001 -0.00024 0.00154 0.00130 -1.00743 D2 1.15834 0.00001 -0.00019 0.00155 0.00137 1.15970 D3 -3.01736 0.00000 -0.00019 0.00153 0.00134 -3.01602 D4 -3.10428 0.00000 -0.00022 0.00142 0.00120 -3.10308 D5 -0.93721 0.00001 -0.00017 0.00144 0.00126 -0.93595 D6 1.17028 0.00000 -0.00018 0.00142 0.00123 1.17152 D7 1.07620 0.00000 -0.00021 0.00137 0.00116 1.07736 D8 -3.03992 0.00001 -0.00016 0.00138 0.00123 -3.03869 D9 -0.93243 -0.00001 -0.00016 0.00136 0.00120 -0.93123 D10 3.10839 0.00001 -0.00052 -0.00006 -0.00058 3.10781 D11 1.05469 0.00000 -0.00051 -0.00020 -0.00071 1.05398 D12 -1.06182 0.00000 -0.00053 -0.00013 -0.00065 -1.06248 D13 -1.01138 0.00001 -0.00046 -0.00006 -0.00051 -1.01189 D14 -3.06508 0.00000 -0.00045 -0.00019 -0.00064 -3.06572 D15 1.10159 0.00000 -0.00047 -0.00012 -0.00059 1.10100 D16 1.06136 -0.00001 -0.00055 -0.00012 -0.00067 1.06070 D17 -0.99233 -0.00002 -0.00055 -0.00025 -0.00080 -0.99313 D18 -3.10885 -0.00002 -0.00056 -0.00018 -0.00074 -3.10959 D19 2.92495 0.00000 -0.00002 0.00076 0.00074 2.92569 D20 0.88680 0.00000 -0.00002 0.00074 0.00072 0.88752 D21 -1.21555 0.00002 0.00004 0.00078 0.00082 -1.21473 D22 1.14224 0.00000 0.00001 -0.00011 -0.00010 1.14214 D23 -1.07715 0.00001 0.00000 0.00010 0.00011 -1.07704 D24 -3.13033 0.00000 -0.00001 0.00004 0.00002 -3.13031 D25 -3.02100 -0.00001 0.00000 -0.00014 -0.00014 -3.02114 D26 1.04280 0.00000 -0.00001 0.00007 0.00006 1.04286 D27 -1.01038 0.00000 -0.00003 0.00000 -0.00002 -1.01040 D28 -0.97556 0.00000 0.00000 -0.00007 -0.00007 -0.97563 D29 3.08824 0.00001 -0.00001 0.00014 0.00013 3.08837 D30 1.03506 0.00000 -0.00003 0.00007 0.00005 1.03510 D31 1.17720 0.00000 -0.00018 0.00044 0.00026 1.17746 D32 -0.91251 0.00000 -0.00018 0.00043 0.00025 -0.91226 D33 -3.02221 -0.00001 -0.00016 0.00036 0.00021 -3.02201 D34 -1.04150 0.00001 -0.00020 0.00068 0.00048 -1.04102 D35 -3.13121 0.00001 -0.00019 0.00067 0.00048 -3.13073 D36 1.04227 0.00001 -0.00017 0.00060 0.00043 1.04270 D37 -3.02596 0.00000 -0.00018 0.00050 0.00032 -3.02564 D38 1.16751 0.00000 -0.00017 0.00049 0.00031 1.16782 D39 -0.94220 0.00000 -0.00015 0.00042 0.00027 -0.94193 D40 -1.26465 -0.00001 -0.00007 0.00012 0.00005 -1.26460 D41 0.81047 0.00000 -0.00007 0.00012 0.00006 0.81053 D42 2.86445 0.00001 -0.00007 0.00019 0.00012 2.86457 D43 1.98389 0.00001 0.00060 0.00053 0.00112 1.98501 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002129 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-9.094873D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.492426 2.316512 0.766513 2 6 0 1.271620 1.886157 0.138426 3 1 0 1.099882 2.205114 -0.889829 4 1 0 2.231193 2.276643 0.471360 5 6 0 1.257844 0.372998 0.242537 6 1 0 1.392158 0.070277 1.284788 7 6 0 0.001380 -0.270107 -0.337609 8 1 0 0.088472 -1.354753 -0.253630 9 1 0 -0.064307 -0.013588 -1.396506 10 6 0 -1.289367 0.155727 0.342303 11 1 0 -1.485442 1.215869 0.181843 12 6 0 -1.381080 -0.200063 1.809153 13 1 0 -0.654857 0.378416 2.378594 14 1 0 -1.173606 -1.258535 1.966119 15 1 0 -2.373050 0.025497 2.196466 16 8 0 2.413515 -0.046115 -0.476717 17 8 0 2.641599 -1.423337 -0.191769 18 1 0 2.479468 -1.826860 -1.050029 19 8 0 -2.399084 -0.544341 -0.300936 20 8 0 -2.646671 -0.080149 -1.489217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089423 0.000000 3 H 1.767734 1.090200 0.000000 4 H 1.764090 1.088165 1.771388 0.000000 5 C 2.153523 1.516799 2.159596 2.150263 0.000000 6 H 2.474611 2.150836 3.061359 2.496737 1.093603 7 C 2.854963 2.547469 2.763761 3.480292 1.526059 8 H 3.831718 3.472326 3.755044 4.278306 2.144466 9 H 3.227688 2.783837 2.556306 3.742111 2.141026 10 C 2.832619 3.097517 3.380333 4.112089 2.558406 11 H 2.337780 2.837703 2.968331 3.875878 2.870493 12 C 3.306096 3.765695 4.384582 4.579550 3.121956 13 H 2.769707 3.317069 4.135036 3.945895 2.867263 14 H 4.122581 4.382770 5.032102 5.130734 3.397732 15 H 3.937571 4.580524 5.131979 5.407652 4.137872 16 O 3.289105 2.327231 2.639001 2.515412 1.424274 17 O 4.418565 3.597030 4.003728 3.781273 2.308727 18 H 4.941224 4.081399 4.264474 4.383492 2.828863 19 O 4.205324 4.424299 4.488771 5.476664 3.809198 20 O 4.548213 4.676387 4.429262 5.761240 4.295295 6 7 8 9 10 6 H 0.000000 7 C 2.163862 0.000000 8 H 2.469218 1.091373 0.000000 9 H 3.052484 1.091503 1.768681 0.000000 10 C 2.843617 1.519751 2.129584 2.133752 0.000000 11 H 3.287773 2.165317 3.045479 2.454053 1.089997 12 C 2.835295 2.554347 2.783517 3.470578 1.512166 13 H 2.341289 2.868621 3.238058 3.841067 2.144452 14 H 2.968686 2.768527 2.555266 3.753356 2.156458 15 H 3.874268 3.485231 3.737265 4.270980 2.151569 16 O 2.039513 2.426503 2.677335 2.643231 3.797745 17 O 2.443809 2.884781 2.554797 3.280352 4.269797 18 H 3.198866 3.011966 2.563981 3.143054 4.480330 19 O 4.155212 2.416356 2.616666 2.633088 1.461274 20 O 4.902028 2.893866 3.260721 2.584885 2.291807 11 12 13 14 15 11 H 0.000000 12 C 2.159605 0.000000 13 H 2.493374 1.089175 0.000000 14 H 3.066522 1.089975 1.766025 0.000000 15 H 2.502707 1.088527 1.763494 1.772135 0.000000 16 O 4.150683 4.432590 4.212829 4.506089 5.482904 17 O 4.912989 4.656397 4.551890 4.386277 5.740164 18 H 5.147448 5.072004 5.142246 4.771278 6.125184 19 O 2.041116 2.367981 3.327715 2.674211 2.561720 20 O 2.412584 3.534876 4.374651 3.936732 3.697336 16 17 18 19 20 16 O 0.000000 17 O 1.424766 0.000000 18 H 1.871921 0.962148 0.000000 19 O 4.841511 5.117913 5.099634 0.000000 20 O 5.160601 5.608327 5.433340 1.299533 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.500330 2.281559 -0.899010 2 6 0 1.275389 1.541992 -1.096912 3 1 0 1.108514 1.126364 -2.090865 4 1 0 2.238895 2.047582 -1.085176 5 6 0 1.244429 0.450304 -0.044326 6 1 0 1.374049 0.887659 0.949600 7 6 0 -0.018495 -0.405378 -0.085375 8 1 0 0.056261 -1.182657 0.677084 9 1 0 -0.079993 -0.889356 -1.061778 10 6 0 -1.305189 0.368068 0.150936 11 1 0 -1.489104 1.078256 -0.655229 12 6 0 -1.402699 1.039599 1.502300 13 1 0 -0.670696 1.843069 1.572367 14 1 0 -1.207362 0.328354 2.304809 15 1 0 -2.392535 1.469177 1.645757 16 8 0 2.396179 -0.342234 -0.316192 17 8 0 2.608375 -1.215433 0.789454 18 1 0 2.442754 -2.075080 0.390323 19 8 0 -2.421941 -0.572958 0.099398 20 8 0 -2.662829 -0.979680 -1.111114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3900922 0.8314101 0.7984688 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 492.2567766265 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 = 492.2442507287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000614 -0.000016 0.000072 Ang= -0.07 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) = -497.865079189 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000000758 -0.000001065 0.000003102 2 6 -0.000004422 0.000002082 -0.000004420 3 1 -0.000001559 -0.000000344 0.000001876 4 1 0.000001447 0.000000460 0.000003103 5 6 0.000019042 -0.000017090 -0.000015004 6 1 -0.000003645 0.000007622 0.000004842 7 6 -0.000005204 0.000001300 -0.000003839 8 1 0.000004700 0.000002269 0.000002167 9 1 -0.000000933 0.000000932 0.000000690 10 6 -0.000005181 -0.000012342 0.000004966 11 1 0.000000045 0.000004067 0.000001157 12 6 -0.000002263 -0.000002740 -0.000000111 13 1 -0.000002574 0.000001028 0.000000614 14 1 0.000000849 0.000000806 -0.000000091 15 1 -0.000001258 0.000000895 0.000001011 16 8 -0.000005339 -0.000001985 0.000007279 17 8 0.000006126 0.000003929 0.000000543 18 1 0.000000805 0.000001186 0.000000798 19 8 -0.000004929 0.000035316 -0.000054040 20 8 0.000005048 -0.000026326 0.000045358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054040 RMS 0.000011889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052395 RMS 0.000006724 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.55D-08 DEPred=-9.09D-08 R= 8.30D-01 Trust test= 8.30D-01 RLast= 4.75D-03 DXMaxT set to 5.39D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00279 0.00381 0.00471 0.00621 Eigenvalues --- 0.00706 0.01232 0.03427 0.03808 0.04204 Eigenvalues --- 0.04805 0.05083 0.05358 0.05594 0.05636 Eigenvalues --- 0.05669 0.05754 0.07866 0.07994 0.08599 Eigenvalues --- 0.12292 0.15884 0.16000 0.16000 0.16015 Eigenvalues --- 0.16092 0.16129 0.16784 0.16939 0.17695 Eigenvalues --- 0.19444 0.20644 0.21785 0.25555 0.28370 Eigenvalues --- 0.29100 0.30000 0.30770 0.32703 0.33962 Eigenvalues --- 0.34070 0.34154 0.34178 0.34223 0.34273 Eigenvalues --- 0.34301 0.34318 0.34336 0.34778 0.36384 Eigenvalues --- 0.38356 0.44079 0.53062 0.59205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.44647318D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06829 -0.00223 -0.11144 0.04123 0.00414 Iteration 1 RMS(Cart)= 0.00023640 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00000 -0.00002 0.00002 0.00000 2.05871 R2 2.06018 0.00000 -0.00001 0.00000 -0.00001 2.06017 R3 2.05633 0.00000 -0.00001 0.00002 0.00000 2.05634 R4 2.86634 0.00000 0.00000 0.00001 0.00001 2.86635 R5 2.06661 0.00000 0.00000 0.00001 0.00000 2.06661 R6 2.88383 0.00001 -0.00001 0.00002 0.00001 2.88384 R7 2.69149 0.00000 -0.00002 -0.00001 -0.00003 2.69146 R8 2.06240 0.00000 -0.00002 0.00001 -0.00001 2.06239 R9 2.06264 0.00000 -0.00001 0.00000 0.00000 2.06264 R10 2.87191 0.00001 -0.00001 0.00002 0.00002 2.87193 R11 2.05980 0.00000 -0.00001 0.00001 0.00001 2.05980 R12 2.85758 0.00000 -0.00001 0.00001 0.00000 2.85758 R13 2.76141 0.00000 -0.00003 0.00003 -0.00001 2.76140 R14 2.05824 0.00000 -0.00002 0.00002 0.00000 2.05824 R15 2.05975 0.00000 -0.00001 0.00000 -0.00001 2.05975 R16 2.05702 0.00000 -0.00001 0.00001 0.00000 2.05702 R17 2.69242 0.00000 -0.00005 0.00004 -0.00001 2.69240 R18 1.81820 0.00000 -0.00004 0.00003 -0.00001 1.81819 R19 2.45576 -0.00005 -0.00008 -0.00002 -0.00010 2.45566 A1 1.89181 0.00000 0.00000 0.00002 0.00001 1.89182 A2 1.88869 0.00000 -0.00001 -0.00001 -0.00002 1.88866 A3 1.92625 0.00000 -0.00001 -0.00002 -0.00003 1.92622 A4 1.89917 0.00000 0.00001 0.00002 0.00002 1.89919 A5 1.93390 0.00000 0.00001 0.00001 0.00003 1.93392 A6 1.92303 0.00000 0.00000 -0.00001 -0.00001 1.92301 A7 1.91819 0.00000 -0.00003 -0.00006 -0.00008 1.91810 A8 1.98427 -0.00001 -0.00004 -0.00001 -0.00005 1.98422 A9 1.82505 0.00000 0.00001 0.00001 0.00002 1.82507 A10 1.92493 0.00000 0.00002 -0.00001 0.00001 1.92494 A11 1.87567 0.00000 0.00001 0.00003 0.00004 1.87571 A12 1.93059 0.00001 0.00003 0.00004 0.00007 1.93066 A13 1.90061 0.00000 -0.00001 0.00000 0.00000 1.90060 A14 1.89580 0.00000 0.00000 -0.00002 -0.00001 1.89579 A15 1.99447 0.00000 -0.00001 -0.00001 -0.00002 1.99445 A16 1.88917 0.00000 0.00001 0.00002 0.00002 1.88919 A17 1.88791 0.00000 0.00002 0.00003 0.00004 1.88795 A18 1.89342 0.00000 -0.00001 -0.00002 -0.00003 1.89339 A19 1.93847 0.00000 -0.00001 -0.00002 -0.00003 1.93844 A20 2.00376 0.00000 0.00001 0.00000 0.00001 2.00377 A21 1.89000 0.00000 0.00000 0.00003 0.00003 1.89003 A22 1.93985 0.00000 -0.00001 -0.00002 -0.00003 1.93982 A23 1.83853 0.00000 0.00000 -0.00001 -0.00001 1.83853 A24 1.84234 0.00000 0.00000 0.00003 0.00003 1.84237 A25 1.91957 0.00000 0.00000 0.00000 -0.00001 1.91957 A26 1.93546 0.00000 0.00001 0.00001 0.00001 1.93547 A27 1.93015 0.00000 0.00001 -0.00001 0.00000 1.93015 A28 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A29 1.88761 0.00000 -0.00001 -0.00001 -0.00002 1.88759 A30 1.90017 0.00000 0.00001 0.00001 0.00001 1.90018 A31 1.88951 0.00001 0.00000 0.00002 0.00003 1.88953 A32 1.77218 0.00000 0.00000 -0.00001 -0.00001 1.77217 A33 1.95634 0.00002 0.00000 0.00009 0.00009 1.95644 D1 -1.00743 0.00000 0.00008 0.00028 0.00036 -1.00707 D2 1.15970 0.00000 0.00005 0.00021 0.00027 1.15997 D3 -3.01602 0.00000 0.00007 0.00026 0.00034 -3.01568 D4 -3.10308 0.00000 0.00008 0.00027 0.00034 -3.10274 D5 -0.93595 0.00000 0.00005 0.00020 0.00025 -0.93570 D6 1.17152 0.00000 0.00007 0.00025 0.00032 1.17184 D7 1.07736 0.00000 0.00006 0.00025 0.00030 1.07767 D8 -3.03869 0.00000 0.00003 0.00018 0.00022 -3.03848 D9 -0.93123 0.00000 0.00005 0.00023 0.00028 -0.93094 D10 3.10781 0.00000 0.00008 -0.00002 0.00006 3.10787 D11 1.05398 0.00000 0.00008 -0.00004 0.00004 1.05402 D12 -1.06248 0.00000 0.00009 0.00000 0.00010 -1.06238 D13 -1.01189 -0.00001 0.00003 -0.00012 -0.00008 -1.01197 D14 -3.06572 -0.00001 0.00003 -0.00013 -0.00010 -3.06583 D15 1.10100 0.00000 0.00005 -0.00009 -0.00004 1.10096 D16 1.06070 0.00000 0.00008 -0.00006 0.00002 1.06072 D17 -0.99313 0.00000 0.00007 -0.00007 0.00000 -0.99313 D18 -3.10959 0.00000 0.00009 -0.00003 0.00006 -3.10953 D19 2.92569 0.00000 -0.00006 -0.00008 -0.00014 2.92555 D20 0.88752 0.00000 -0.00004 -0.00003 -0.00007 0.88745 D21 -1.21473 -0.00001 -0.00009 -0.00006 -0.00015 -1.21488 D22 1.14214 0.00000 -0.00016 -0.00020 -0.00036 1.14178 D23 -1.07704 0.00000 -0.00015 -0.00015 -0.00030 -1.07734 D24 -3.13031 0.00000 -0.00016 -0.00021 -0.00037 -3.13068 D25 -3.02114 0.00000 -0.00016 -0.00019 -0.00035 -3.02149 D26 1.04286 0.00000 -0.00015 -0.00014 -0.00029 1.04258 D27 -1.01040 0.00000 -0.00016 -0.00019 -0.00035 -1.01075 D28 -0.97563 0.00000 -0.00015 -0.00016 -0.00031 -0.97594 D29 3.08837 0.00000 -0.00014 -0.00011 -0.00025 3.08812 D30 1.03510 0.00000 -0.00015 -0.00017 -0.00031 1.03479 D31 1.17746 0.00000 0.00006 0.00003 0.00010 1.17756 D32 -0.91226 0.00000 0.00007 0.00003 0.00010 -0.91216 D33 -3.02201 0.00000 0.00005 0.00002 0.00007 -3.02194 D34 -1.04102 0.00000 0.00007 0.00008 0.00016 -1.04086 D35 -3.13073 0.00000 0.00007 0.00008 0.00015 -3.13058 D36 1.04270 0.00000 0.00006 0.00007 0.00013 1.04283 D37 -3.02564 0.00000 0.00007 0.00009 0.00016 -3.02548 D38 1.16782 0.00000 0.00008 0.00008 0.00016 1.16798 D39 -0.94193 0.00000 0.00006 0.00008 0.00013 -0.94180 D40 -1.26460 0.00000 0.00001 0.00024 0.00025 -1.26435 D41 0.81053 0.00000 0.00001 0.00023 0.00023 0.81076 D42 2.86457 0.00000 0.00000 0.00021 0.00021 2.86478 D43 1.98501 0.00000 -0.00005 0.00003 -0.00002 1.98499 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.031962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5261 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4243 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5198 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5122 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4613 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4248 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.3929 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2138 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3659 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8142 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.804 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1815 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9041 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6901 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5679 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2903 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.4679 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.6145 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8967 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6214 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.275 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.2412 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.1691 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.485 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0661 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.8069 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.2891 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.145 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3401 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.5583 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.9834 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8935 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.5893 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2738 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1519 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8716 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2608 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5384 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0901 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.7213 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.446 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.8051 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.7933 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.626 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.1229 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.7283 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.1044 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.3555 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 178.0646 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 60.3887 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -60.8755 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.9771 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -175.653 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 63.0828 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 60.7736 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -56.9023 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.1665 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 167.6294 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 50.851 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.5989 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 65.4398 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -61.7099 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -179.3535 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -173.0985 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 59.7518 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -57.8918 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -55.8997 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 176.9506 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 59.307 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 67.4636 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -52.2684 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -173.1483 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.6458 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.3779 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.7422 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.3567 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.9113 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -53.9686 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -72.4562 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 46.4397 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 164.128 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 113.7327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.492426 2.316512 0.766513 2 6 0 1.271620 1.886157 0.138426 3 1 0 1.099882 2.205114 -0.889829 4 1 0 2.231193 2.276643 0.471360 5 6 0 1.257844 0.372998 0.242537 6 1 0 1.392158 0.070277 1.284788 7 6 0 0.001380 -0.270107 -0.337609 8 1 0 0.088472 -1.354753 -0.253630 9 1 0 -0.064307 -0.013588 -1.396506 10 6 0 -1.289367 0.155727 0.342303 11 1 0 -1.485442 1.215869 0.181843 12 6 0 -1.381080 -0.200063 1.809153 13 1 0 -0.654857 0.378416 2.378594 14 1 0 -1.173606 -1.258535 1.966119 15 1 0 -2.373050 0.025497 2.196466 16 8 0 2.413515 -0.046115 -0.476717 17 8 0 2.641599 -1.423337 -0.191769 18 1 0 2.479468 -1.826860 -1.050029 19 8 0 -2.399084 -0.544341 -0.300936 20 8 0 -2.646671 -0.080149 -1.489217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089423 0.000000 3 H 1.767734 1.090200 0.000000 4 H 1.764090 1.088165 1.771388 0.000000 5 C 2.153523 1.516799 2.159596 2.150263 0.000000 6 H 2.474611 2.150836 3.061359 2.496737 1.093603 7 C 2.854963 2.547469 2.763761 3.480292 1.526059 8 H 3.831718 3.472326 3.755044 4.278306 2.144466 9 H 3.227688 2.783837 2.556306 3.742111 2.141026 10 C 2.832619 3.097517 3.380333 4.112089 2.558406 11 H 2.337780 2.837703 2.968331 3.875878 2.870493 12 C 3.306096 3.765695 4.384582 4.579550 3.121956 13 H 2.769707 3.317069 4.135036 3.945895 2.867263 14 H 4.122581 4.382770 5.032102 5.130734 3.397732 15 H 3.937571 4.580524 5.131979 5.407652 4.137872 16 O 3.289105 2.327231 2.639001 2.515412 1.424274 17 O 4.418565 3.597030 4.003728 3.781273 2.308727 18 H 4.941224 4.081399 4.264474 4.383492 2.828863 19 O 4.205324 4.424299 4.488771 5.476664 3.809198 20 O 4.548213 4.676387 4.429262 5.761240 4.295295 6 7 8 9 10 6 H 0.000000 7 C 2.163862 0.000000 8 H 2.469218 1.091373 0.000000 9 H 3.052484 1.091503 1.768681 0.000000 10 C 2.843617 1.519751 2.129584 2.133752 0.000000 11 H 3.287773 2.165317 3.045479 2.454053 1.089997 12 C 2.835295 2.554347 2.783517 3.470578 1.512166 13 H 2.341289 2.868621 3.238058 3.841067 2.144452 14 H 2.968686 2.768527 2.555266 3.753356 2.156458 15 H 3.874268 3.485231 3.737265 4.270980 2.151569 16 O 2.039513 2.426503 2.677335 2.643231 3.797745 17 O 2.443809 2.884781 2.554797 3.280352 4.269797 18 H 3.198866 3.011966 2.563981 3.143054 4.480330 19 O 4.155212 2.416356 2.616666 2.633088 1.461274 20 O 4.902028 2.893866 3.260721 2.584885 2.291807 11 12 13 14 15 11 H 0.000000 12 C 2.159605 0.000000 13 H 2.493374 1.089175 0.000000 14 H 3.066522 1.089975 1.766025 0.000000 15 H 2.502707 1.088527 1.763494 1.772135 0.000000 16 O 4.150683 4.432590 4.212829 4.506089 5.482904 17 O 4.912989 4.656397 4.551890 4.386277 5.740164 18 H 5.147448 5.072004 5.142246 4.771278 6.125184 19 O 2.041116 2.367981 3.327715 2.674211 2.561720 20 O 2.412584 3.534876 4.374651 3.936732 3.697336 16 17 18 19 20 16 O 0.000000 17 O 1.424766 0.000000 18 H 1.871921 0.962148 0.000000 19 O 4.841511 5.117913 5.099634 0.000000 20 O 5.160601 5.608327 5.433340 1.299533 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.500330 2.281559 -0.899010 2 6 0 1.275389 1.541992 -1.096912 3 1 0 1.108514 1.126364 -2.090865 4 1 0 2.238895 2.047582 -1.085176 5 6 0 1.244429 0.450304 -0.044326 6 1 0 1.374049 0.887659 0.949600 7 6 0 -0.018495 -0.405378 -0.085375 8 1 0 0.056261 -1.182657 0.677084 9 1 0 -0.079993 -0.889356 -1.061778 10 6 0 -1.305189 0.368068 0.150936 11 1 0 -1.489104 1.078256 -0.655229 12 6 0 -1.402699 1.039599 1.502300 13 1 0 -0.670696 1.843069 1.572367 14 1 0 -1.207362 0.328354 2.304809 15 1 0 -2.392535 1.469177 1.645757 16 8 0 2.396179 -0.342234 -0.316192 17 8 0 2.608375 -1.215433 0.789454 18 1 0 2.442754 -2.075080 0.390323 19 8 0 -2.421941 -0.572958 0.099398 20 8 0 -2.662829 -0.979680 -1.111114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3900922 0.8314101 0.7984688 ********************************************************************** 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 -- -19.37460 -19.32330 -19.31938 -19.31652 -10.36394 Alpha occ. eigenvalues -- -10.35522 -10.29843 -10.29817 -10.29159 -1.31001 Alpha occ. eigenvalues -- -1.24336 -1.03046 -0.99690 -0.89725 -0.84735 Alpha occ. eigenvalues -- -0.81169 -0.73222 -0.68287 -0.64792 -0.63038 Alpha occ. eigenvalues -- -0.60448 -0.58644 -0.56454 -0.55970 -0.54790 Alpha occ. eigenvalues -- -0.52814 -0.50143 -0.49369 -0.48644 -0.46693 Alpha occ. eigenvalues -- -0.45455 -0.44919 -0.43433 -0.40127 -0.37417 Alpha occ. eigenvalues -- -0.36840 -0.35425 Alpha virt. eigenvalues -- 0.02843 0.03258 0.03710 0.04232 0.05364 Alpha virt. eigenvalues -- 0.05629 0.05908 0.06106 0.06791 0.07800 Alpha virt. eigenvalues -- 0.08732 0.09249 0.10531 0.10940 0.11293 Alpha virt. eigenvalues -- 0.11474 0.11701 0.12040 0.12792 0.13147 Alpha virt. eigenvalues -- 0.13389 0.13684 0.13918 0.14449 0.14938 Alpha virt. eigenvalues -- 0.15289 0.15566 0.16177 0.17240 0.17541 Alpha virt. eigenvalues -- 0.18063 0.18859 0.19041 0.19773 0.20111 Alpha virt. eigenvalues -- 0.20724 0.21471 0.21807 0.22305 0.22892 Alpha virt. eigenvalues -- 0.23736 0.24366 0.24578 0.24814 0.25703 Alpha virt. eigenvalues -- 0.26118 0.26639 0.26861 0.27662 0.28409 Alpha virt. eigenvalues -- 0.28593 0.28806 0.29372 0.30073 0.30262 Alpha virt. eigenvalues -- 0.30605 0.30898 0.31210 0.31859 0.32565 Alpha virt. eigenvalues -- 0.32773 0.33474 0.34025 0.34482 0.35069 Alpha virt. eigenvalues -- 0.35680 0.36865 0.37138 0.37575 0.38191 Alpha virt. eigenvalues -- 0.38464 0.38756 0.39158 0.39569 0.40334 Alpha virt. eigenvalues -- 0.40465 0.40765 0.41302 0.41499 0.41802 Alpha virt. eigenvalues -- 0.42622 0.43063 0.43603 0.44048 0.44247 Alpha virt. eigenvalues -- 0.44793 0.45383 0.45814 0.46508 0.47220 Alpha virt. eigenvalues -- 0.47854 0.48662 0.49210 0.49519 0.50072 Alpha virt. eigenvalues -- 0.50743 0.51789 0.51979 0.53023 0.53368 Alpha virt. eigenvalues -- 0.53893 0.54047 0.54613 0.55041 0.56214 Alpha virt. eigenvalues -- 0.56772 0.57016 0.57408 0.57696 0.58282 Alpha virt. eigenvalues -- 0.59723 0.59990 0.60440 0.61217 0.62254 Alpha virt. eigenvalues -- 0.62653 0.63526 0.63893 0.64883 0.65518 Alpha virt. eigenvalues -- 0.65920 0.66766 0.67915 0.68188 0.68946 Alpha virt. eigenvalues -- 0.69780 0.70257 0.70956 0.71478 0.72889 Alpha virt. eigenvalues -- 0.73560 0.74316 0.75776 0.76367 0.76844 Alpha virt. eigenvalues -- 0.77327 0.77863 0.78191 0.79618 0.80037 Alpha virt. eigenvalues -- 0.80476 0.81310 0.81424 0.82423 0.82853 Alpha virt. eigenvalues -- 0.83008 0.84061 0.85106 0.85625 0.86165 Alpha virt. eigenvalues -- 0.86266 0.87045 0.87503 0.88294 0.88652 Alpha virt. eigenvalues -- 0.89159 0.89570 0.90261 0.90966 0.91224 Alpha virt. eigenvalues -- 0.92284 0.92705 0.93311 0.93448 0.94356 Alpha virt. eigenvalues -- 0.95350 0.96099 0.96794 0.97230 0.97676 Alpha virt. eigenvalues -- 0.98195 0.98993 0.99633 1.00030 1.00721 Alpha virt. eigenvalues -- 1.01268 1.02029 1.02682 1.03055 1.03948 Alpha virt. eigenvalues -- 1.04517 1.05762 1.06587 1.06968 1.08059 Alpha virt. eigenvalues -- 1.08626 1.09278 1.09576 1.10157 1.10750 Alpha virt. eigenvalues -- 1.11061 1.11816 1.13590 1.13861 1.14455 Alpha virt. eigenvalues -- 1.15675 1.16379 1.16939 1.17307 1.17913 Alpha virt. eigenvalues -- 1.19007 1.19271 1.20674 1.22206 1.22794 Alpha virt. eigenvalues -- 1.23629 1.23905 1.24427 1.25025 1.25448 Alpha virt. eigenvalues -- 1.26949 1.27836 1.28683 1.29679 1.30551 Alpha virt. eigenvalues -- 1.31563 1.31913 1.33224 1.33286 1.34703 Alpha virt. eigenvalues -- 1.36233 1.36438 1.37827 1.38233 1.39778 Alpha virt. eigenvalues -- 1.40055 1.40077 1.41333 1.42311 1.42837 Alpha virt. eigenvalues -- 1.43653 1.44450 1.45084 1.46172 1.46406 Alpha virt. eigenvalues -- 1.47249 1.48100 1.48563 1.50181 1.50298 Alpha virt. eigenvalues -- 1.51292 1.52016 1.53063 1.53821 1.55324 Alpha virt. eigenvalues -- 1.55418 1.56568 1.57323 1.58020 1.58502 Alpha virt. eigenvalues -- 1.58798 1.60222 1.60439 1.61019 1.61547 Alpha virt. eigenvalues -- 1.62795 1.63325 1.63707 1.64849 1.65073 Alpha virt. eigenvalues -- 1.66228 1.66310 1.68011 1.69472 1.69523 Alpha virt. eigenvalues -- 1.70464 1.71383 1.72170 1.72633 1.73336 Alpha virt. eigenvalues -- 1.74645 1.75842 1.75892 1.76429 1.78306 Alpha virt. eigenvalues -- 1.78528 1.79289 1.80165 1.80820 1.81183 Alpha virt. eigenvalues -- 1.82068 1.82962 1.83270 1.84184 1.85993 Alpha virt. eigenvalues -- 1.87188 1.87646 1.88025 1.88990 1.89534 Alpha virt. eigenvalues -- 1.90069 1.91366 1.92393 1.92917 1.93661 Alpha virt. eigenvalues -- 1.93924 1.95919 1.97847 1.99506 2.00462 Alpha virt. eigenvalues -- 2.01570 2.02326 2.02840 2.03204 2.05904 Alpha virt. eigenvalues -- 2.06794 2.07035 2.08016 2.08894 2.10495 Alpha virt. eigenvalues -- 2.11277 2.12338 2.12808 2.13681 2.14430 Alpha virt. eigenvalues -- 2.15474 2.16264 2.16777 2.17372 2.18236 Alpha virt. eigenvalues -- 2.20215 2.21226 2.22242 2.22654 2.24776 Alpha virt. eigenvalues -- 2.25709 2.26054 2.28676 2.29708 2.30669 Alpha virt. eigenvalues -- 2.30902 2.31907 2.32176 2.33138 2.35211 Alpha virt. eigenvalues -- 2.36445 2.38582 2.39723 2.40645 2.42162 Alpha virt. eigenvalues -- 2.43149 2.43368 2.44256 2.45617 2.48546 Alpha virt. eigenvalues -- 2.50534 2.51754 2.52564 2.54382 2.55656 Alpha virt. eigenvalues -- 2.57350 2.58190 2.59889 2.62104 2.63270 Alpha virt. eigenvalues -- 2.65887 2.68391 2.68610 2.70487 2.71556 Alpha virt. eigenvalues -- 2.73017 2.74990 2.76438 2.78038 2.79508 Alpha virt. eigenvalues -- 2.80814 2.82302 2.84331 2.86590 2.88789 Alpha virt. eigenvalues -- 2.91188 2.93419 2.93599 2.96911 2.99218 Alpha virt. eigenvalues -- 3.00208 3.03241 3.05104 3.07180 3.09537 Alpha virt. eigenvalues -- 3.14962 3.15817 3.16614 3.19307 3.21490 Alpha virt. eigenvalues -- 3.23044 3.23972 3.24612 3.25326 3.26680 Alpha virt. eigenvalues -- 3.27995 3.29809 3.32565 3.33110 3.34255 Alpha virt. eigenvalues -- 3.35642 3.38177 3.38484 3.40979 3.42853 Alpha virt. eigenvalues -- 3.43947 3.45190 3.46986 3.48109 3.48727 Alpha virt. eigenvalues -- 3.49500 3.51355 3.51754 3.54172 3.55216 Alpha virt. eigenvalues -- 3.56525 3.57440 3.58520 3.59048 3.59964 Alpha virt. eigenvalues -- 3.62369 3.63836 3.66372 3.67180 3.68097 Alpha virt. eigenvalues -- 3.69616 3.70614 3.73417 3.74460 3.74638 Alpha virt. eigenvalues -- 3.75151 3.76695 3.78743 3.79259 3.79923 Alpha virt. eigenvalues -- 3.81630 3.84293 3.85530 3.86623 3.87417 Alpha virt. eigenvalues -- 3.88372 3.90485 3.91461 3.91699 3.91839 Alpha virt. eigenvalues -- 3.93616 3.94724 3.97417 3.98423 4.01417 Alpha virt. eigenvalues -- 4.01698 4.03092 4.04388 4.04761 4.05108 Alpha virt. eigenvalues -- 4.07004 4.09094 4.09711 4.10434 4.13097 Alpha virt. eigenvalues -- 4.13674 4.15064 4.16677 4.17438 4.19926 Alpha virt. eigenvalues -- 4.20849 4.23681 4.23896 4.25428 4.26191 Alpha virt. eigenvalues -- 4.28931 4.29516 4.31964 4.35289 4.37170 Alpha virt. eigenvalues -- 4.38545 4.39529 4.40246 4.40574 4.43050 Alpha virt. eigenvalues -- 4.44870 4.45799 4.48258 4.48740 4.49152 Alpha virt. eigenvalues -- 4.52799 4.53252 4.54469 4.56141 4.56729 Alpha virt. eigenvalues -- 4.59497 4.60014 4.61327 4.62552 4.63404 Alpha virt. eigenvalues -- 4.66186 4.67366 4.68375 4.70167 4.70886 Alpha virt. eigenvalues -- 4.71466 4.74115 4.75419 4.76612 4.78003 Alpha virt. eigenvalues -- 4.78777 4.80642 4.85137 4.87399 4.87949 Alpha virt. eigenvalues -- 4.92417 4.93541 4.94126 4.95599 4.97376 Alpha virt. eigenvalues -- 4.98004 5.00297 5.01640 5.02456 5.04026 Alpha virt. eigenvalues -- 5.05911 5.06803 5.09502 5.10252 5.13057 Alpha virt. eigenvalues -- 5.14060 5.16371 5.18259 5.20707 5.21176 Alpha virt. eigenvalues -- 5.21643 5.22901 5.24315 5.25760 5.27961 Alpha virt. eigenvalues -- 5.28651 5.29983 5.31276 5.33831 5.36440 Alpha virt. eigenvalues -- 5.37954 5.38720 5.40710 5.42286 5.48446 Alpha virt. eigenvalues -- 5.52579 5.53706 5.55306 5.56601 5.58235 Alpha virt. eigenvalues -- 5.62392 5.63756 5.65806 5.69087 5.70466 Alpha virt. eigenvalues -- 5.75736 5.81648 5.83224 5.85550 5.87429 Alpha virt. eigenvalues -- 5.89646 5.93341 5.94005 5.96488 5.99410 Alpha virt. eigenvalues -- 6.00368 6.02625 6.05883 6.06903 6.08085 Alpha virt. eigenvalues -- 6.18294 6.20655 6.21701 6.24293 6.27949 Alpha virt. eigenvalues -- 6.29605 6.31574 6.35516 6.40485 6.42701 Alpha virt. eigenvalues -- 6.46335 6.49783 6.50437 6.52123 6.54749 Alpha virt. eigenvalues -- 6.56061 6.59183 6.60930 6.63306 6.63912 Alpha virt. eigenvalues -- 6.65330 6.67233 6.68902 6.72895 6.74586 Alpha virt. eigenvalues -- 6.76947 6.79641 6.82264 6.89209 6.90475 Alpha virt. eigenvalues -- 6.92298 6.94081 6.96733 6.98016 7.00186 Alpha virt. eigenvalues -- 7.01771 7.08742 7.10324 7.15081 7.19154 Alpha virt. eigenvalues -- 7.20522 7.25577 7.27687 7.28417 7.35553 Alpha virt. eigenvalues -- 7.37525 7.46537 7.48100 7.57784 7.74869 Alpha virt. eigenvalues -- 7.81456 7.85959 7.97089 8.22275 8.31462 Alpha virt. eigenvalues -- 8.38176 13.49451 14.89223 15.20139 15.53393 Alpha virt. eigenvalues -- 17.46112 17.56439 17.63083 18.39260 19.12661 Beta occ. eigenvalues -- -19.36565 -19.31934 -19.31652 -19.30651 -10.36429 Beta occ. eigenvalues -- -10.35523 -10.29817 -10.29815 -10.29159 -1.28156 Beta occ. eigenvalues -- -1.24331 -1.03024 -0.97290 -0.88681 -0.83920 Beta occ. eigenvalues -- -0.81110 -0.72792 -0.67921 -0.64739 -0.61558 Beta occ. eigenvalues -- -0.58679 -0.57826 -0.56004 -0.55093 -0.52992 Beta occ. eigenvalues -- -0.51096 -0.49474 -0.48906 -0.48576 -0.46587 Beta occ. eigenvalues -- -0.44901 -0.43840 -0.43084 -0.40114 -0.36249 Beta occ. eigenvalues -- -0.34791 Beta virt. eigenvalues -- -0.03275 0.02855 0.03279 0.03717 0.04267 Beta virt. eigenvalues -- 0.05367 0.05646 0.05916 0.06229 0.06862 Beta virt. eigenvalues -- 0.07808 0.08809 0.09287 0.10556 0.10944 Beta virt. eigenvalues -- 0.11318 0.11506 0.11752 0.12033 0.12830 Beta virt. eigenvalues -- 0.13160 0.13458 0.13757 0.13949 0.14572 Beta virt. eigenvalues -- 0.15051 0.15458 0.15609 0.16311 0.17303 Beta virt. eigenvalues -- 0.17561 0.18079 0.18865 0.19137 0.19816 Beta virt. eigenvalues -- 0.20151 0.20906 0.21489 0.21986 0.22405 Beta virt. eigenvalues -- 0.23472 0.23762 0.24534 0.24661 0.24954 Beta virt. eigenvalues -- 0.25814 0.26184 0.26764 0.26929 0.27871 Beta virt. eigenvalues -- 0.28517 0.28723 0.28890 0.29488 0.30163 Beta virt. eigenvalues -- 0.30403 0.30632 0.31006 0.31255 0.31894 Beta virt. eigenvalues -- 0.32717 0.32840 0.33546 0.34055 0.34503 Beta virt. eigenvalues -- 0.35092 0.35711 0.36889 0.37188 0.37627 Beta virt. eigenvalues -- 0.38210 0.38563 0.38784 0.39187 0.39575 Beta virt. eigenvalues -- 0.40373 0.40479 0.40822 0.41319 0.41550 Beta virt. eigenvalues -- 0.41833 0.42629 0.43079 0.43635 0.44068 Beta virt. eigenvalues -- 0.44301 0.44816 0.45423 0.45811 0.46541 Beta virt. eigenvalues -- 0.47270 0.47876 0.48683 0.49233 0.49532 Beta virt. eigenvalues -- 0.50102 0.50768 0.51794 0.52055 0.53041 Beta virt. eigenvalues -- 0.53397 0.53943 0.54084 0.54628 0.55060 Beta virt. eigenvalues -- 0.56227 0.56849 0.57040 0.57441 0.57716 Beta virt. eigenvalues -- 0.58301 0.59743 0.60033 0.60439 0.61289 Beta virt. eigenvalues -- 0.62287 0.62710 0.63574 0.63941 0.65015 Beta virt. eigenvalues -- 0.65563 0.65964 0.66840 0.67955 0.68229 Beta virt. eigenvalues -- 0.69000 0.69800 0.70293 0.70994 0.71525 Beta virt. eigenvalues -- 0.72929 0.73631 0.74424 0.75876 0.76372 Beta virt. eigenvalues -- 0.77227 0.77367 0.77940 0.78427 0.79683 Beta virt. eigenvalues -- 0.80118 0.80499 0.81377 0.81696 0.82470 Beta virt. eigenvalues -- 0.83015 0.83190 0.84189 0.85174 0.85725 Beta virt. eigenvalues -- 0.86223 0.86306 0.87165 0.87588 0.88331 Beta virt. eigenvalues -- 0.88775 0.89189 0.89734 0.90311 0.91023 Beta virt. eigenvalues -- 0.91245 0.92405 0.92794 0.93358 0.93517 Beta virt. eigenvalues -- 0.94447 0.95410 0.96127 0.96903 0.97265 Beta virt. eigenvalues -- 0.97722 0.98249 0.99100 0.99703 1.00210 Beta virt. eigenvalues -- 1.00757 1.01325 1.02060 1.02709 1.03166 Beta virt. eigenvalues -- 1.04098 1.04620 1.05949 1.06692 1.07024 Beta virt. eigenvalues -- 1.08099 1.08698 1.09299 1.09637 1.10189 Beta virt. eigenvalues -- 1.10836 1.11094 1.11863 1.13685 1.13870 Beta virt. eigenvalues -- 1.14543 1.15692 1.16475 1.16978 1.17336 Beta virt. eigenvalues -- 1.17998 1.19057 1.19275 1.20700 1.22238 Beta virt. eigenvalues -- 1.22833 1.23648 1.24052 1.24469 1.25097 Beta virt. eigenvalues -- 1.25492 1.27004 1.27893 1.28744 1.29717 Beta virt. eigenvalues -- 1.30605 1.31632 1.31954 1.33303 1.33480 Beta virt. eigenvalues -- 1.34792 1.36264 1.36481 1.37890 1.38373 Beta virt. eigenvalues -- 1.39849 1.40148 1.40340 1.41377 1.42484 Beta virt. eigenvalues -- 1.42923 1.43694 1.44599 1.45127 1.46320 Beta virt. eigenvalues -- 1.46441 1.47355 1.48253 1.48642 1.50264 Beta virt. eigenvalues -- 1.50352 1.51367 1.52177 1.53098 1.53850 Beta virt. eigenvalues -- 1.55375 1.55570 1.56604 1.57389 1.58047 Beta virt. eigenvalues -- 1.58536 1.58808 1.60262 1.60497 1.61048 Beta virt. eigenvalues -- 1.61602 1.62827 1.63347 1.63756 1.64924 Beta virt. eigenvalues -- 1.65103 1.66299 1.66437 1.68098 1.69535 Beta virt. eigenvalues -- 1.69581 1.70485 1.71483 1.72216 1.72727 Beta virt. eigenvalues -- 1.73359 1.74703 1.75941 1.75963 1.76531 Beta virt. eigenvalues -- 1.78339 1.78623 1.79353 1.80226 1.80893 Beta virt. eigenvalues -- 1.81230 1.82124 1.83000 1.83319 1.84279 Beta virt. eigenvalues -- 1.86077 1.87346 1.87777 1.88072 1.89054 Beta virt. eigenvalues -- 1.89680 1.90207 1.91449 1.92460 1.93023 Beta virt. eigenvalues -- 1.93767 1.94024 1.95968 1.98076 1.99664 Beta virt. eigenvalues -- 2.00680 2.01744 2.02488 2.03067 2.03488 Beta virt. eigenvalues -- 2.06394 2.07066 2.07165 2.08316 2.09547 Beta virt. eigenvalues -- 2.10931 2.11422 2.12595 2.13222 2.13864 Beta virt. eigenvalues -- 2.14538 2.15779 2.16829 2.16964 2.17790 Beta virt. eigenvalues -- 2.18720 2.20556 2.21516 2.22689 2.22812 Beta virt. eigenvalues -- 2.25115 2.26140 2.26548 2.28841 2.30051 Beta virt. eigenvalues -- 2.30949 2.31308 2.32089 2.32327 2.33365 Beta virt. eigenvalues -- 2.35414 2.36692 2.38793 2.39869 2.40868 Beta virt. eigenvalues -- 2.42364 2.43482 2.43613 2.44579 2.45771 Beta virt. eigenvalues -- 2.48687 2.50673 2.52116 2.52725 2.54595 Beta virt. eigenvalues -- 2.55859 2.57464 2.58434 2.59999 2.62332 Beta virt. eigenvalues -- 2.63617 2.65995 2.68735 2.69088 2.70770 Beta virt. eigenvalues -- 2.71604 2.73168 2.75224 2.76721 2.78437 Beta virt. eigenvalues -- 2.79702 2.80960 2.82517 2.84631 2.86931 Beta virt. eigenvalues -- 2.88969 2.91371 2.93548 2.93697 2.97125 Beta virt. eigenvalues -- 2.99401 3.00569 3.03480 3.05638 3.07317 Beta virt. eigenvalues -- 3.09877 3.15036 3.15839 3.16680 3.19377 Beta virt. eigenvalues -- 3.21651 3.23246 3.24256 3.25353 3.25474 Beta virt. eigenvalues -- 3.26752 3.29027 3.29912 3.32724 3.33263 Beta virt. eigenvalues -- 3.34389 3.35740 3.38287 3.38692 3.41185 Beta virt. eigenvalues -- 3.43094 3.44008 3.45270 3.47147 3.48198 Beta virt. eigenvalues -- 3.48794 3.49572 3.51412 3.51807 3.54215 Beta virt. eigenvalues -- 3.55363 3.56566 3.57490 3.58583 3.59186 Beta virt. eigenvalues -- 3.59995 3.62422 3.63868 3.66419 3.67213 Beta virt. eigenvalues -- 3.68124 3.69657 3.70634 3.73446 3.74493 Beta virt. eigenvalues -- 3.74705 3.75171 3.76725 3.78790 3.79311 Beta virt. eigenvalues -- 3.79942 3.81681 3.84340 3.85587 3.86712 Beta virt. eigenvalues -- 3.87441 3.88458 3.90539 3.91500 3.91819 Beta virt. eigenvalues -- 3.91936 3.93718 3.94850 3.97504 3.98484 Beta virt. eigenvalues -- 4.01525 4.01795 4.03222 4.04486 4.04794 Beta virt. eigenvalues -- 4.05151 4.07074 4.09177 4.09838 4.10536 Beta virt. eigenvalues -- 4.13136 4.13735 4.15289 4.16780 4.17574 Beta virt. eigenvalues -- 4.20012 4.20951 4.23837 4.24069 4.25498 Beta virt. eigenvalues -- 4.26292 4.28996 4.29628 4.32108 4.35399 Beta virt. eigenvalues -- 4.37424 4.38723 4.40015 4.40731 4.41744 Beta virt. eigenvalues -- 4.43134 4.45692 4.46037 4.48505 4.48896 Beta virt. eigenvalues -- 4.49415 4.52935 4.53355 4.54768 4.56229 Beta virt. eigenvalues -- 4.56954 4.59539 4.60193 4.61375 4.62648 Beta virt. eigenvalues -- 4.63456 4.66349 4.68093 4.68706 4.70410 Beta virt. eigenvalues -- 4.70976 4.71532 4.74404 4.76041 4.76751 Beta virt. eigenvalues -- 4.78273 4.79212 4.80922 4.85578 4.87457 Beta virt. eigenvalues -- 4.88278 4.92462 4.93669 4.94184 4.95648 Beta virt. eigenvalues -- 4.97415 4.98129 5.00375 5.01815 5.02489 Beta virt. eigenvalues -- 5.04062 5.05965 5.06868 5.09564 5.10281 Beta virt. eigenvalues -- 5.13115 5.14087 5.16428 5.18394 5.20773 Beta virt. eigenvalues -- 5.21213 5.21714 5.22927 5.24369 5.25826 Beta virt. eigenvalues -- 5.28034 5.28687 5.30001 5.31362 5.33905 Beta virt. eigenvalues -- 5.36452 5.37996 5.38763 5.40792 5.42314 Beta virt. eigenvalues -- 5.48579 5.52638 5.53759 5.55455 5.56630 Beta virt. eigenvalues -- 5.58347 5.62442 5.63797 5.65834 5.69328 Beta virt. eigenvalues -- 5.70599 5.75954 5.81805 5.83439 5.85657 Beta virt. eigenvalues -- 5.87855 5.90305 5.93765 5.94461 5.97929 Beta virt. eigenvalues -- 5.99571 6.00549 6.03053 6.06171 6.07505 Beta virt. eigenvalues -- 6.08486 6.18386 6.22344 6.24583 6.27829 Beta virt. eigenvalues -- 6.29513 6.30227 6.31935 6.35930 6.40650 Beta virt. eigenvalues -- 6.43086 6.47732 6.50415 6.51653 6.53753 Beta virt. eigenvalues -- 6.55211 6.56136 6.59460 6.62453 6.63753 Beta virt. eigenvalues -- 6.64896 6.66657 6.67410 6.70717 6.73213 Beta virt. eigenvalues -- 6.74681 6.82224 6.82575 6.84827 6.89269 Beta virt. eigenvalues -- 6.90778 6.93288 6.94527 6.98331 6.99108 Beta virt. eigenvalues -- 7.02549 7.03516 7.08969 7.10454 7.18384 Beta virt. eigenvalues -- 7.19688 7.22333 7.26642 7.27729 7.31052 Beta virt. eigenvalues -- 7.35946 7.38765 7.48102 7.49633 7.57794 Beta virt. eigenvalues -- 7.74887 7.82448 7.85966 7.98323 8.22280 Beta virt. eigenvalues -- 8.32480 8.38186 13.52361 14.89750 15.21014 Beta virt. eigenvalues -- 15.53406 17.46104 17.56457 17.63085 18.39265 Beta virt. eigenvalues -- 19.12673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.423601 0.305597 -0.011794 -0.038014 0.002411 -0.002432 2 C 0.305597 6.042305 0.367093 0.490654 -0.244037 -0.075771 3 H -0.011794 0.367093 0.386181 -0.003383 0.000829 0.004483 4 H -0.038014 0.490654 -0.003383 0.483213 -0.072372 -0.054819 5 C 0.002411 -0.244037 0.000829 -0.072372 5.803463 0.372035 6 H -0.002432 -0.075771 0.004483 -0.054819 0.372035 0.614147 7 C -0.023387 0.082498 -0.001481 0.001301 -0.047668 -0.035893 8 H 0.010484 0.032484 0.003364 0.003015 -0.208429 -0.048395 9 H 0.008873 -0.033887 -0.022947 -0.009214 -0.026226 0.018175 10 C -0.019824 -0.012339 0.001660 0.019128 0.041806 -0.059307 11 H -0.003176 0.021516 -0.004326 0.005446 -0.027799 -0.007723 12 C 0.008569 -0.006349 -0.001506 -0.006825 -0.029802 0.024110 13 H 0.012738 0.010748 0.000553 -0.004491 -0.027731 0.005408 14 H -0.000828 -0.002564 0.000373 0.000019 -0.003780 -0.000318 15 H -0.001954 -0.007599 -0.000154 -0.000778 0.014809 0.004346 16 O -0.000661 0.035484 0.006375 0.033625 -0.202246 -0.077354 17 O 0.001631 -0.020652 -0.005335 -0.007704 -0.060891 -0.012850 18 H 0.000304 0.004052 0.000079 -0.000962 0.001823 0.010109 19 O 0.002031 0.004743 0.001435 -0.000728 -0.003129 0.004011 20 O -0.002835 -0.004812 -0.001743 -0.000182 0.013542 0.001721 7 8 9 10 11 12 1 H -0.023387 0.010484 0.008873 -0.019824 -0.003176 0.008569 2 C 0.082498 0.032484 -0.033887 -0.012339 0.021516 -0.006349 3 H -0.001481 0.003364 -0.022947 0.001660 -0.004326 -0.001506 4 H 0.001301 0.003015 -0.009214 0.019128 0.005446 -0.006825 5 C -0.047668 -0.208429 -0.026226 0.041806 -0.027799 -0.029802 6 H -0.035893 -0.048395 0.018175 -0.059307 -0.007723 0.024110 7 C 5.976022 0.407284 0.329644 -0.112313 -0.067090 0.045671 8 H 0.407284 0.740271 -0.090797 -0.058800 0.007591 -0.027527 9 H 0.329644 -0.090797 0.778816 -0.226938 -0.041166 0.047353 10 C -0.112313 -0.058800 -0.226938 6.060689 0.337984 -0.241103 11 H -0.067090 0.007591 -0.041166 0.337984 0.646204 -0.084548 12 C 0.045671 -0.027527 0.047353 -0.241103 -0.084548 6.054334 13 H -0.012347 0.013225 0.010553 -0.029066 0.008473 0.313598 14 H -0.025136 -0.023081 0.003878 -0.003668 -0.001869 0.396325 15 H 0.004643 -0.011330 0.004643 -0.051219 -0.056122 0.474127 16 O 0.048607 0.021788 0.019461 -0.015381 0.001474 0.005428 17 O -0.002302 -0.011025 -0.022765 0.024048 0.003231 -0.006432 18 H 0.005432 0.007789 -0.007977 0.002169 0.000483 -0.000185 19 O 0.054986 0.006258 0.016152 -0.138600 -0.085575 0.028325 20 O 0.031098 -0.016073 -0.017227 -0.109445 0.054264 -0.013268 13 14 15 16 17 18 1 H 0.012738 -0.000828 -0.001954 -0.000661 0.001631 0.000304 2 C 0.010748 -0.002564 -0.007599 0.035484 -0.020652 0.004052 3 H 0.000553 0.000373 -0.000154 0.006375 -0.005335 0.000079 4 H -0.004491 0.000019 -0.000778 0.033625 -0.007704 -0.000962 5 C -0.027731 -0.003780 0.014809 -0.202246 -0.060891 0.001823 6 H 0.005408 -0.000318 0.004346 -0.077354 -0.012850 0.010109 7 C -0.012347 -0.025136 0.004643 0.048607 -0.002302 0.005432 8 H 0.013225 -0.023081 -0.011330 0.021788 -0.011025 0.007789 9 H 0.010553 0.003878 0.004643 0.019461 -0.022765 -0.007977 10 C -0.029066 -0.003668 -0.051219 -0.015381 0.024048 0.002169 11 H 0.008473 -0.001869 -0.056122 0.001474 0.003231 0.000483 12 C 0.313598 0.396325 0.474127 0.005428 -0.006432 -0.000185 13 H 0.415818 -0.029079 -0.026058 0.003585 -0.002983 -0.000463 14 H -0.029079 0.418314 -0.007047 0.000416 0.001056 -0.000177 15 H -0.026058 -0.007047 0.478796 -0.000295 -0.000601 -0.000064 16 O 0.003585 0.000416 -0.000295 8.783651 -0.154632 0.011202 17 O -0.002983 0.001056 -0.000601 -0.154632 8.418115 0.187640 18 H -0.000463 -0.000177 -0.000064 0.011202 0.187640 0.596600 19 O -0.000832 0.009886 0.030603 0.000754 -0.001080 0.000019 20 O -0.001466 -0.004224 -0.004044 -0.000153 -0.000287 0.000117 19 20 1 H 0.002031 -0.002835 2 C 0.004743 -0.004812 3 H 0.001435 -0.001743 4 H -0.000728 -0.000182 5 C -0.003129 0.013542 6 H 0.004011 0.001721 7 C 0.054986 0.031098 8 H 0.006258 -0.016073 9 H 0.016152 -0.017227 10 C -0.138600 -0.109445 11 H -0.085575 0.054264 12 C 0.028325 -0.013268 13 H -0.000832 -0.001466 14 H 0.009886 -0.004224 15 H 0.030603 -0.004044 16 O 0.000754 -0.000153 17 O -0.001080 -0.000287 18 H 0.000019 0.000117 19 O 8.620378 -0.281283 20 O -0.281283 8.738671 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000524 -0.000070 0.000075 -0.000055 0.000915 -0.000156 2 C -0.000070 0.003780 0.000329 -0.001062 0.000438 0.000268 3 H 0.000075 0.000329 0.002276 -0.002866 0.002482 0.000678 4 H -0.000055 -0.001062 -0.002866 0.005989 -0.008838 -0.001316 5 C 0.000915 0.000438 0.002482 -0.008838 0.037198 0.011717 6 H -0.000156 0.000268 0.000678 -0.001316 0.011717 0.003245 7 C -0.000534 -0.005342 0.000440 0.003522 0.020926 -0.006151 8 H 0.000140 0.001011 -0.000239 0.000809 -0.020835 -0.002682 9 H -0.000016 0.000149 -0.002232 0.002377 -0.024590 -0.003492 10 C 0.000707 0.001246 0.000204 -0.001012 -0.000772 0.003534 11 H 0.000227 0.001348 0.000137 -0.000455 -0.004511 0.000124 12 C -0.000245 -0.000948 -0.000805 0.001351 -0.009974 -0.002429 13 H -0.000239 0.000249 -0.000223 0.000736 -0.002674 -0.001385 14 H 0.000257 0.000567 -0.000080 0.000075 -0.004692 -0.001046 15 H -0.000173 -0.000499 0.000002 -0.000044 0.002776 0.000680 16 O -0.000114 -0.000251 -0.000369 0.001243 -0.002496 -0.001013 17 O 0.000010 0.000056 0.000011 -0.000020 -0.000819 0.000012 18 H -0.000015 -0.000083 0.000025 -0.000036 0.000607 0.000009 19 O -0.000343 -0.000444 -0.000064 0.000055 -0.002052 -0.000292 20 O 0.000259 -0.000028 0.000229 -0.000039 0.005015 0.000242 7 8 9 10 11 12 1 H -0.000534 0.000140 -0.000016 0.000707 0.000227 -0.000245 2 C -0.005342 0.001011 0.000149 0.001246 0.001348 -0.000948 3 H 0.000440 -0.000239 -0.002232 0.000204 0.000137 -0.000805 4 H 0.003522 0.000809 0.002377 -0.001012 -0.000455 0.001351 5 C 0.020926 -0.020835 -0.024590 -0.000772 -0.004511 -0.009974 6 H -0.006151 -0.002682 -0.003492 0.003534 0.000124 -0.002429 7 C 0.036856 -0.022420 -0.025552 0.017659 0.002012 0.001686 8 H -0.022420 0.023186 0.014530 -0.006331 0.000020 0.003430 9 H -0.025552 0.014530 0.029973 -0.002092 0.002715 0.004751 10 C 0.017659 -0.006331 -0.002092 -0.023349 0.007563 -0.006349 11 H 0.002012 0.000020 0.002715 0.007563 0.002156 -0.003924 12 C 0.001686 0.003430 0.004751 -0.006349 -0.003924 0.012335 13 H -0.007099 0.002328 0.001291 0.004634 0.000498 -0.000846 14 H 0.001211 0.002720 0.001125 0.000799 0.000109 0.000147 15 H 0.003562 -0.001454 -0.000581 -0.009090 0.000035 0.001915 16 O 0.000760 0.000411 0.000702 -0.000328 0.000105 0.000494 17 O 0.000403 0.000581 0.000295 -0.000600 -0.000052 0.000064 18 H -0.000157 -0.000346 -0.000185 0.000347 0.000029 -0.000080 19 O -0.022717 0.018970 0.006886 -0.018840 -0.003892 0.008265 20 O 0.009527 -0.010375 -0.010051 0.019246 -0.005150 -0.002335 13 14 15 16 17 18 1 H -0.000239 0.000257 -0.000173 -0.000114 0.000010 -0.000015 2 C 0.000249 0.000567 -0.000499 -0.000251 0.000056 -0.000083 3 H -0.000223 -0.000080 0.000002 -0.000369 0.000011 0.000025 4 H 0.000736 0.000075 -0.000044 0.001243 -0.000020 -0.000036 5 C -0.002674 -0.004692 0.002776 -0.002496 -0.000819 0.000607 6 H -0.001385 -0.001046 0.000680 -0.001013 0.000012 0.000009 7 C -0.007099 0.001211 0.003562 0.000760 0.000403 -0.000157 8 H 0.002328 0.002720 -0.001454 0.000411 0.000581 -0.000346 9 H 0.001291 0.001125 -0.000581 0.000702 0.000295 -0.000185 10 C 0.004634 0.000799 -0.009090 -0.000328 -0.000600 0.000347 11 H 0.000498 0.000109 0.000035 0.000105 -0.000052 0.000029 12 C -0.000846 0.000147 0.001915 0.000494 0.000064 -0.000080 13 H -0.001437 0.006746 -0.002439 0.000004 0.000089 -0.000058 14 H 0.006746 -0.003388 -0.005034 0.000061 -0.000041 -0.000008 15 H -0.002439 -0.005034 0.007504 0.000005 -0.000012 0.000021 16 O 0.000004 0.000061 0.000005 0.002295 0.000027 -0.000067 17 O 0.000089 -0.000041 -0.000012 0.000027 -0.000151 0.000076 18 H -0.000058 -0.000008 0.000021 -0.000067 0.000076 -0.000024 19 O -0.000723 -0.000201 0.003572 -0.000069 0.000225 -0.000126 20 O 0.000240 -0.000139 -0.000255 0.000077 -0.000079 0.000087 19 20 1 H -0.000343 0.000259 2 C -0.000444 -0.000028 3 H -0.000064 0.000229 4 H 0.000055 -0.000039 5 C -0.002052 0.005015 6 H -0.000292 0.000242 7 C -0.022717 0.009527 8 H 0.018970 -0.010375 9 H 0.006886 -0.010051 10 C -0.018840 0.019246 11 H -0.003892 -0.005150 12 C 0.008265 -0.002335 13 H -0.000723 0.000240 14 H -0.000201 -0.000139 15 H 0.003572 -0.000255 16 O -0.000069 0.000077 17 O 0.000225 -0.000079 18 H -0.000126 0.000087 19 O 0.465563 -0.164237 20 O -0.164237 0.864859 Mulliken charges and spin densities: 1 2 1 H 0.328666 0.000106 2 C -0.989163 0.000713 3 H 0.280242 0.000010 4 H 0.163070 0.000411 5 C 0.703393 -0.000178 6 H 0.316317 0.000547 7 C -0.659571 0.008592 8 H 0.241906 0.003453 9 H 0.261594 -0.003997 10 C 0.590521 -0.012825 11 H 0.292731 -0.000907 12 C -0.980298 0.006503 13 H 0.339817 -0.000307 14 H 0.271504 -0.000810 15 H 0.155298 0.000491 16 O -0.521128 0.001477 17 O -0.326181 0.000077 18 H 0.182009 0.000016 19 O -0.268353 0.289536 20 O -0.382372 0.707091 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.217186 0.001241 5 C 1.019710 0.000369 7 C -0.156071 0.008048 10 C 0.883252 -0.013732 12 C -0.213679 0.005877 16 O -0.521128 0.001477 17 O -0.144173 0.000093 19 O -0.268353 0.289536 20 O -0.382372 0.707091 Electronic spatial extent (au): = 1547.9407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4951 Y= 1.4906 Z= 0.8051 Tot= 1.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1679 YY= -48.9060 ZZ= -55.6091 XY= -5.6347 XZ= -4.2123 YZ= -0.6335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6069 YY= 8.6550 ZZ= 1.9519 XY= -5.6347 XZ= -4.2123 YZ= -0.6335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6946 YYY= -21.9054 ZZZ= -0.4054 XYY= 15.4307 XXY= 8.5869 XXZ= 3.7670 XZZ= -0.5112 YZZ= -0.7402 YYZ= 1.5465 XYZ= 2.5822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1321.6138 YYYY= -338.0660 ZZZZ= -311.4133 XXXY= -38.3425 XXXZ= -17.8717 YYYX= -39.5103 YYYZ= -4.2736 ZZZX= 4.4414 ZZZY= 0.0630 XXYY= -237.1525 XXZZ= -266.9084 YYZZ= -115.1170 XXYZ= -3.5492 YYXZ= 1.9783 ZZXY= -1.1584 N-N= 4.922442507287D+02 E-N=-2.151215188679D+03 KE= 4.950193183558D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02550 -0.00910 -0.00851 2 C(13) 0.00022 0.24264 0.08658 0.08094 3 H(1) 0.00000 0.00799 0.00285 0.00266 4 H(1) 0.00002 0.08730 0.03115 0.02912 5 C(13) 0.00000 0.00240 0.00086 0.00080 6 H(1) 0.00005 0.23359 0.08335 0.07792 7 C(13) 0.00461 5.18638 1.85063 1.72999 8 H(1) -0.00015 -0.65839 -0.23493 -0.21962 9 H(1) -0.00022 -0.99517 -0.35510 -0.33195 10 C(13) -0.01047 -11.77416 -4.20131 -3.92744 11 H(1) 0.00284 12.69358 4.52938 4.23412 12 C(13) 0.00056 0.63010 0.22484 0.21018 13 H(1) -0.00035 -1.55139 -0.55357 -0.51749 14 H(1) -0.00012 -0.52017 -0.18561 -0.17351 15 H(1) -0.00010 -0.46434 -0.16569 -0.15489 16 O(17) 0.00037 -0.22361 -0.07979 -0.07459 17 O(17) 0.00009 -0.05734 -0.02046 -0.01913 18 H(1) 0.00000 0.01157 0.00413 0.00386 19 O(17) 0.04016 -24.34597 -8.68725 -8.12094 20 O(17) 0.03942 -23.89446 -8.52614 -7.97033 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000776 0.000855 -0.001631 2 Atom 0.001654 -0.000212 -0.001441 3 Atom 0.001678 -0.000629 -0.001049 4 Atom 0.000931 -0.000136 -0.000794 5 Atom 0.003024 -0.001135 -0.001888 6 Atom 0.001833 -0.000766 -0.001067 7 Atom 0.019166 -0.010789 -0.008378 8 Atom 0.007130 -0.004154 -0.002976 9 Atom 0.014390 -0.008544 -0.005846 10 Atom 0.006610 -0.000210 -0.006400 11 Atom -0.002018 0.010540 -0.008522 12 Atom -0.002248 -0.000105 0.002353 13 Atom -0.000689 0.001122 -0.000433 14 Atom -0.001940 -0.002446 0.004386 15 Atom -0.004649 0.002903 0.001745 16 Atom 0.008633 -0.004405 -0.004227 17 Atom 0.001880 -0.001011 -0.000870 18 Atom 0.001706 -0.000799 -0.000907 19 Atom 0.196521 0.628178 -0.824699 20 Atom 0.375399 1.084432 -1.459831 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002414 -0.000201 -0.000238 2 Atom 0.002041 -0.000403 -0.000311 3 Atom 0.001813 -0.001258 -0.000724 4 Atom 0.001070 -0.000166 -0.000113 5 Atom 0.002364 0.000415 0.000038 6 Atom 0.001596 0.001364 0.000724 7 Atom -0.007368 -0.009711 0.007185 8 Atom -0.002541 0.005656 -0.001623 9 Atom 0.001300 -0.001789 0.001238 10 Atom 0.012941 0.003528 0.006309 11 Atom 0.013670 -0.000802 0.000056 12 Atom 0.004211 0.005831 0.006244 13 Atom 0.002423 0.001950 0.002581 14 Atom 0.001638 0.004183 0.003555 15 Atom 0.000541 0.000602 0.007168 16 Atom 0.001091 0.000026 -0.000170 17 Atom -0.000336 0.000726 0.000100 18 Atom -0.000716 0.000574 -0.000166 19 Atom -1.166970 0.192729 -0.232390 20 Atom -2.195379 0.326695 -0.410926 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.886 -0.316 -0.295 -0.2117 0.2915 0.9328 1 H(1) Bbb -0.0016 -0.848 -0.303 -0.283 0.6824 -0.6392 0.3546 Bcc 0.0032 1.734 0.619 0.578 0.6996 0.7117 -0.0636 Baa -0.0016 -0.209 -0.075 -0.070 -0.3760 0.7091 0.5964 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.4009 -0.4558 0.7947 Bcc 0.0030 0.406 0.145 0.135 0.8354 0.5380 -0.1129 Baa -0.0016 -0.871 -0.311 -0.291 -0.3709 0.8811 0.2933 3 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 0.4205 -0.1223 0.8990 Bcc 0.0032 1.693 0.604 0.565 0.8280 0.4568 -0.3251 Baa -0.0008 -0.435 -0.155 -0.145 -0.1769 0.4266 0.8870 4 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 -0.5008 0.7367 -0.4543 Bcc 0.0016 0.859 0.306 0.286 0.8473 0.5246 -0.0833 Baa -0.0023 -0.303 -0.108 -0.101 -0.4039 0.8380 0.3669 5 C(13) Bbb -0.0019 -0.250 -0.089 -0.083 0.0956 -0.3603 0.9279 Bcc 0.0041 0.553 0.197 0.184 0.9098 0.4098 0.0654 Baa -0.0017 -0.886 -0.316 -0.296 -0.0953 -0.5177 0.8502 6 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 -0.5243 0.7522 0.3992 Bcc 0.0032 1.684 0.601 0.562 0.8462 0.4077 0.3431 Baa -0.0169 -2.266 -0.808 -0.756 -0.0250 0.7495 -0.6616 7 C(13) Bbb -0.0078 -1.045 -0.373 -0.349 0.4108 0.6110 0.6767 Bcc 0.0247 3.311 1.181 1.104 0.9114 -0.2549 -0.3232 Baa -0.0057 -3.046 -1.087 -1.016 -0.2978 0.4120 0.8611 8 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.3414 0.8884 -0.3070 Bcc 0.0103 5.484 1.957 1.829 0.8915 -0.2025 0.4052 Baa -0.0092 -4.895 -1.747 -1.633 -0.0800 0.9194 -0.3850 9 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.0574 0.3898 0.9191 Bcc 0.0146 7.794 2.781 2.600 0.9951 0.0514 -0.0839 Baa -0.0121 -1.626 -0.580 -0.542 -0.3981 0.7282 -0.5579 10 C(13) Bbb -0.0063 -0.841 -0.300 -0.281 -0.5306 0.3133 0.7876 Bcc 0.0184 2.467 0.880 0.823 0.7483 0.6096 0.2617 Baa -0.0110 -5.861 -2.091 -1.955 0.8111 -0.5158 0.2758 11 H(1) Bbb -0.0083 -4.442 -1.585 -1.482 -0.2249 0.1601 0.9611 Bcc 0.0193 10.303 3.676 3.437 0.5400 0.8416 -0.0139 Baa -0.0062 -0.834 -0.298 -0.278 0.8200 0.0194 -0.5721 12 C(13) Bbb -0.0051 -0.682 -0.243 -0.227 -0.3287 0.8342 -0.4429 Bcc 0.0113 1.516 0.541 0.506 0.4686 0.5512 0.6904 Baa -0.0025 -1.342 -0.479 -0.448 0.7359 -0.0097 -0.6770 13 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 -0.4644 0.7204 -0.5151 Bcc 0.0048 2.562 0.914 0.854 0.4928 0.6935 0.5256 Baa -0.0041 -2.183 -0.779 -0.728 0.6709 0.5052 -0.5429 14 H(1) Bbb -0.0038 -2.054 -0.733 -0.685 -0.6154 0.7877 -0.0275 Bcc 0.0079 4.237 1.512 1.413 0.4138 0.3525 0.8394 Baa -0.0049 -2.612 -0.932 -0.871 -0.3534 -0.6196 0.7008 15 H(1) Bbb -0.0047 -2.489 -0.888 -0.830 0.9337 -0.2790 0.2242 Bcc 0.0096 5.101 1.820 1.702 0.0566 0.7336 0.6772 Baa -0.0046 0.331 0.118 0.111 -0.0748 0.8958 0.4380 16 O(17) Bbb -0.0041 0.300 0.107 0.100 0.0355 -0.4366 0.8990 Bcc 0.0087 -0.631 -0.225 -0.211 0.9966 0.0828 0.0009 Baa -0.0012 0.088 0.032 0.030 0.2345 0.6942 -0.6805 17 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.0963 0.7132 0.6943 Bcc 0.0021 -0.151 -0.054 -0.050 0.9673 -0.0973 0.2341 Baa -0.0010 -0.551 -0.197 -0.184 -0.1120 0.3243 0.9393 18 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.3021 0.9116 -0.2787 Bcc 0.0020 1.077 0.384 0.359 0.9467 -0.2526 0.2000 Baa -0.8617 62.355 22.250 20.799 -0.0737 0.0971 0.9925 19 O(17) Bbb -0.7744 56.036 19.995 18.691 0.7691 0.6390 -0.0054 Bcc 1.6362 -118.391 -42.245 -39.491 -0.6348 0.7630 -0.1218 Baa -1.5299 110.702 39.501 36.926 0.2659 0.3636 0.8928 20 O(17) Bbb -1.4854 107.479 38.351 35.851 0.7178 0.5436 -0.4351 Bcc 3.0152 -218.181 -77.853 -72.777 -0.6435 0.7565 -0.1164 --------------------------------------------------------------------------------- 1\1\GINC-NODE374\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,0.4924261 878,2.3165119472,0.7665134824\C,1.2716201426,1.8861573709,0.1384264429 \H,1.0998824923,2.2051144379,-0.8898288382\H,2.2311925953,2.2766426428 ,0.4713602524\C,1.2578442616,0.3729978588,0.2425367778\H,1.3921584463, 0.0702766426,1.2847879979\C,0.0013803359,-0.2701073101,-0.3376088922\H ,0.0884721748,-1.3547533528,-0.2536297036\H,-0.0643067835,-0.013588045 6,-1.3965059077\C,-1.2893666837,0.1557270083,0.3423031995\H,-1.4854415 36,1.2158691835,0.1818430769\C,-1.381080282,-0.2000629991,1.8091529903 \H,-0.6548567814,0.3784160864,2.378594146\H,-1.1736060213,-1.258534561 ,1.9661186124\H,-2.3730496695,0.0254965356,2.1964659845\O,2.4135148371 ,-0.0461154085,-0.4767166242\O,2.6415990726,-1.4233372553,-0.191768571 5\H,2.4794679653,-1.826859825,-1.0500294642\O,-2.3990835322,-0.5443405 361,-0.300935643\O,-2.6466712221,-0.0801494204,-1.4892173181\\Version= EM64L-G09RevD.01\State=2-A\HF=-497.8650792\S2=0.754615\S2-1=0.\S2A=0.7 50014\RMSD=7.867e-09\RMSF=1.189e-05\Dipole=0.192764,0.2476157,0.619440 2\Quadrupole=-7.869938,4.8093857,3.0605523,-1.3346848,-5.1053922,2.316 8425\PG=C01 [X(C5H11O4)]\\@ My opinions may have changed, but not the fact that I am right. -- Ashleigh Brilliant Job cpu time: 2 days 1 hours 51 minutes 40.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:59:47 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-ss-r022.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.4924261878,2.3165119472,0.7665134824 C,0,1.2716201426,1.8861573709,0.1384264429 H,0,1.0998824923,2.2051144379,-0.8898288382 H,0,2.2311925953,2.2766426428,0.4713602524 C,0,1.2578442616,0.3729978588,0.2425367778 H,0,1.3921584463,0.0702766426,1.2847879979 C,0,0.0013803359,-0.2701073101,-0.3376088922 H,0,0.0884721748,-1.3547533528,-0.2536297036 H,0,-0.0643067835,-0.0135880456,-1.3965059077 C,0,-1.2893666837,0.1557270083,0.3423031995 H,0,-1.485441536,1.2158691835,0.1818430769 C,0,-1.381080282,-0.2000629991,1.8091529903 H,0,-0.6548567814,0.3784160864,2.378594146 H,0,-1.1736060213,-1.258534561,1.9661186124 H,0,-2.3730496695,0.0254965356,2.1964659845 O,0,2.4135148371,-0.0461154085,-0.4767166242 O,0,2.6415990726,-1.4233372553,-0.1917685715 H,0,2.4794679653,-1.826859825,-1.0500294642 O,0,-2.3990835322,-0.5443405361,-0.300935643 O,0,-2.6466712221,-0.0801494204,-1.4892173181 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0902 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0882 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5168 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5261 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4243 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0915 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5198 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5122 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4613 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.09 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0885 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4248 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2995 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.3929 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.2138 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.3659 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.8142 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.804 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1815 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9041 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6901 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5679 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.2903 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.4679 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.6145 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.8967 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.6214 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.275 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 108.2412 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.1691 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.485 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.0661 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 114.8069 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 108.2891 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.145 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.3401 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 105.5583 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.9834 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.8935 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.5893 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2738 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.1519 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.8716 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.2608 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.5384 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0901 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -57.7213 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 66.446 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -172.8051 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -177.7933 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -53.626 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 67.1229 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 61.7283 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -174.1044 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -53.3555 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 178.0646 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 60.3887 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -60.8755 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -57.9771 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -175.653 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 63.0828 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 60.7736 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -56.9023 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -178.1665 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 167.6294 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 50.851 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.5989 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 65.4398 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -61.7099 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -179.3535 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -173.0985 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 59.7518 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -57.8918 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -55.8997 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 176.9506 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 59.307 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 67.4636 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -52.2684 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -173.1483 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -59.6458 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -179.3779 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 59.7422 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -173.3567 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 66.9113 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -53.9686 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -72.4562 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 46.4397 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 164.128 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 113.7327 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.492426 2.316512 0.766513 2 6 0 1.271620 1.886157 0.138426 3 1 0 1.099882 2.205114 -0.889829 4 1 0 2.231193 2.276643 0.471360 5 6 0 1.257844 0.372998 0.242537 6 1 0 1.392158 0.070277 1.284788 7 6 0 0.001380 -0.270107 -0.337609 8 1 0 0.088472 -1.354753 -0.253630 9 1 0 -0.064307 -0.013588 -1.396506 10 6 0 -1.289367 0.155727 0.342303 11 1 0 -1.485442 1.215869 0.181843 12 6 0 -1.381080 -0.200063 1.809153 13 1 0 -0.654857 0.378416 2.378594 14 1 0 -1.173606 -1.258535 1.966119 15 1 0 -2.373050 0.025497 2.196466 16 8 0 2.413515 -0.046115 -0.476717 17 8 0 2.641599 -1.423337 -0.191769 18 1 0 2.479468 -1.826860 -1.050029 19 8 0 -2.399084 -0.544341 -0.300936 20 8 0 -2.646671 -0.080149 -1.489217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089423 0.000000 3 H 1.767734 1.090200 0.000000 4 H 1.764090 1.088165 1.771388 0.000000 5 C 2.153523 1.516799 2.159596 2.150263 0.000000 6 H 2.474611 2.150836 3.061359 2.496737 1.093603 7 C 2.854963 2.547469 2.763761 3.480292 1.526059 8 H 3.831718 3.472326 3.755044 4.278306 2.144466 9 H 3.227688 2.783837 2.556306 3.742111 2.141026 10 C 2.832619 3.097517 3.380333 4.112089 2.558406 11 H 2.337780 2.837703 2.968331 3.875878 2.870493 12 C 3.306096 3.765695 4.384582 4.579550 3.121956 13 H 2.769707 3.317069 4.135036 3.945895 2.867263 14 H 4.122581 4.382770 5.032102 5.130734 3.397732 15 H 3.937571 4.580524 5.131979 5.407652 4.137872 16 O 3.289105 2.327231 2.639001 2.515412 1.424274 17 O 4.418565 3.597030 4.003728 3.781273 2.308727 18 H 4.941224 4.081399 4.264474 4.383492 2.828863 19 O 4.205324 4.424299 4.488771 5.476664 3.809198 20 O 4.548213 4.676387 4.429262 5.761240 4.295295 6 7 8 9 10 6 H 0.000000 7 C 2.163862 0.000000 8 H 2.469218 1.091373 0.000000 9 H 3.052484 1.091503 1.768681 0.000000 10 C 2.843617 1.519751 2.129584 2.133752 0.000000 11 H 3.287773 2.165317 3.045479 2.454053 1.089997 12 C 2.835295 2.554347 2.783517 3.470578 1.512166 13 H 2.341289 2.868621 3.238058 3.841067 2.144452 14 H 2.968686 2.768527 2.555266 3.753356 2.156458 15 H 3.874268 3.485231 3.737265 4.270980 2.151569 16 O 2.039513 2.426503 2.677335 2.643231 3.797745 17 O 2.443809 2.884781 2.554797 3.280352 4.269797 18 H 3.198866 3.011966 2.563981 3.143054 4.480330 19 O 4.155212 2.416356 2.616666 2.633088 1.461274 20 O 4.902028 2.893866 3.260721 2.584885 2.291807 11 12 13 14 15 11 H 0.000000 12 C 2.159605 0.000000 13 H 2.493374 1.089175 0.000000 14 H 3.066522 1.089975 1.766025 0.000000 15 H 2.502707 1.088527 1.763494 1.772135 0.000000 16 O 4.150683 4.432590 4.212829 4.506089 5.482904 17 O 4.912989 4.656397 4.551890 4.386277 5.740164 18 H 5.147448 5.072004 5.142246 4.771278 6.125184 19 O 2.041116 2.367981 3.327715 2.674211 2.561720 20 O 2.412584 3.534876 4.374651 3.936732 3.697336 16 17 18 19 20 16 O 0.000000 17 O 1.424766 0.000000 18 H 1.871921 0.962148 0.000000 19 O 4.841511 5.117913 5.099634 0.000000 20 O 5.160601 5.608327 5.433340 1.299533 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.500330 2.281559 -0.899010 2 6 0 1.275389 1.541992 -1.096912 3 1 0 1.108514 1.126364 -2.090865 4 1 0 2.238895 2.047582 -1.085176 5 6 0 1.244429 0.450304 -0.044326 6 1 0 1.374049 0.887659 0.949600 7 6 0 -0.018495 -0.405378 -0.085375 8 1 0 0.056261 -1.182657 0.677084 9 1 0 -0.079993 -0.889356 -1.061778 10 6 0 -1.305189 0.368068 0.150936 11 1 0 -1.489104 1.078256 -0.655229 12 6 0 -1.402699 1.039599 1.502300 13 1 0 -0.670696 1.843069 1.572367 14 1 0 -1.207362 0.328354 2.304809 15 1 0 -2.392535 1.469177 1.645757 16 8 0 2.396179 -0.342234 -0.316192 17 8 0 2.608375 -1.215433 0.789454 18 1 0 2.442754 -2.075080 0.390323 19 8 0 -2.421941 -0.572958 0.099398 20 8 0 -2.662829 -0.979680 -1.111114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3900922 0.8314101 0.7984688 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 492.2567766265 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 = 492.2442507287 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.12D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r022.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) = -497.865079189 A.U. after 1 cycles NFock= 1 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.86965641D+02 **** Warning!!: The largest beta MO coefficient is 0.88058334D+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= 6.30D+01 1.14D+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= 1.37D+01 4.14D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.21D-01 9.90D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.31D-02 7.20D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-04 8.74D-04. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.27D-06 8.16D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-08 9.62D-06. 42 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-10 6.29D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.23D-12 6.12D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.31D-14 1.15D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.37D-15 2.75D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-15 2.94D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.88D-15 3.39D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 2.32D-15 2.96D-09. 3 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 5.74D-15 4.32D-09. 3 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 8.52D-15 4.86D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-14 6.91D-09. 3 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 4.64D-15 4.71D-09. 3 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 6.63D-09. 3 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-14 7.22D-09. 3 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 5.60D-15 4.37D-09. 3 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 9.13D-15 6.37D-09. 3 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 9.07D-15 5.70D-09. 3 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 1.25D-14 8.50D-09. 3 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.65D-14 5.73D-09. 3 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 7.26D-15 3.89D-09. 3 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 8.33D-15 6.03D-09. 3 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-14 7.12D-09. 1 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 6.70D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 524 with 63 vectors. Isotropic polarizability for W= 0.000000 83.18 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 -- -19.37460 -19.32330 -19.31938 -19.31652 -10.36394 Alpha occ. eigenvalues -- -10.35522 -10.29843 -10.29817 -10.29159 -1.31001 Alpha occ. eigenvalues -- -1.24336 -1.03046 -0.99690 -0.89725 -0.84735 Alpha occ. eigenvalues -- -0.81169 -0.73222 -0.68287 -0.64792 -0.63038 Alpha occ. eigenvalues -- -0.60448 -0.58644 -0.56454 -0.55970 -0.54790 Alpha occ. eigenvalues -- -0.52814 -0.50143 -0.49369 -0.48644 -0.46693 Alpha occ. eigenvalues -- -0.45455 -0.44919 -0.43433 -0.40127 -0.37417 Alpha occ. eigenvalues -- -0.36840 -0.35425 Alpha virt. eigenvalues -- 0.02843 0.03258 0.03710 0.04232 0.05364 Alpha virt. eigenvalues -- 0.05629 0.05908 0.06106 0.06791 0.07800 Alpha virt. eigenvalues -- 0.08732 0.09249 0.10531 0.10940 0.11293 Alpha virt. eigenvalues -- 0.11474 0.11701 0.12040 0.12792 0.13147 Alpha virt. eigenvalues -- 0.13389 0.13684 0.13918 0.14449 0.14938 Alpha virt. eigenvalues -- 0.15289 0.15566 0.16177 0.17240 0.17541 Alpha virt. eigenvalues -- 0.18063 0.18859 0.19041 0.19773 0.20111 Alpha virt. eigenvalues -- 0.20724 0.21471 0.21807 0.22305 0.22892 Alpha virt. eigenvalues -- 0.23736 0.24366 0.24578 0.24814 0.25703 Alpha virt. eigenvalues -- 0.26118 0.26639 0.26861 0.27662 0.28409 Alpha virt. eigenvalues -- 0.28593 0.28806 0.29372 0.30073 0.30262 Alpha virt. eigenvalues -- 0.30605 0.30898 0.31210 0.31859 0.32565 Alpha virt. eigenvalues -- 0.32773 0.33474 0.34025 0.34482 0.35069 Alpha virt. eigenvalues -- 0.35680 0.36865 0.37138 0.37575 0.38191 Alpha virt. eigenvalues -- 0.38464 0.38756 0.39158 0.39569 0.40334 Alpha virt. eigenvalues -- 0.40465 0.40765 0.41302 0.41499 0.41802 Alpha virt. eigenvalues -- 0.42622 0.43063 0.43603 0.44048 0.44247 Alpha virt. eigenvalues -- 0.44793 0.45383 0.45814 0.46508 0.47220 Alpha virt. eigenvalues -- 0.47854 0.48662 0.49210 0.49519 0.50072 Alpha virt. eigenvalues -- 0.50743 0.51789 0.51979 0.53023 0.53368 Alpha virt. eigenvalues -- 0.53893 0.54047 0.54613 0.55041 0.56214 Alpha virt. eigenvalues -- 0.56772 0.57016 0.57408 0.57696 0.58282 Alpha virt. eigenvalues -- 0.59723 0.59990 0.60440 0.61217 0.62254 Alpha virt. eigenvalues -- 0.62653 0.63526 0.63893 0.64883 0.65518 Alpha virt. eigenvalues -- 0.65920 0.66766 0.67915 0.68188 0.68946 Alpha virt. eigenvalues -- 0.69780 0.70257 0.70956 0.71478 0.72889 Alpha virt. eigenvalues -- 0.73560 0.74316 0.75776 0.76367 0.76844 Alpha virt. eigenvalues -- 0.77327 0.77863 0.78191 0.79618 0.80037 Alpha virt. eigenvalues -- 0.80476 0.81310 0.81424 0.82423 0.82853 Alpha virt. eigenvalues -- 0.83008 0.84061 0.85106 0.85625 0.86165 Alpha virt. eigenvalues -- 0.86266 0.87045 0.87503 0.88294 0.88652 Alpha virt. eigenvalues -- 0.89159 0.89570 0.90261 0.90966 0.91224 Alpha virt. eigenvalues -- 0.92284 0.92705 0.93311 0.93448 0.94356 Alpha virt. eigenvalues -- 0.95350 0.96099 0.96794 0.97230 0.97676 Alpha virt. eigenvalues -- 0.98195 0.98993 0.99633 1.00030 1.00721 Alpha virt. eigenvalues -- 1.01268 1.02029 1.02682 1.03055 1.03948 Alpha virt. eigenvalues -- 1.04517 1.05762 1.06587 1.06968 1.08059 Alpha virt. eigenvalues -- 1.08626 1.09278 1.09576 1.10157 1.10750 Alpha virt. eigenvalues -- 1.11061 1.11816 1.13590 1.13861 1.14455 Alpha virt. eigenvalues -- 1.15675 1.16379 1.16939 1.17307 1.17913 Alpha virt. eigenvalues -- 1.19007 1.19271 1.20674 1.22206 1.22794 Alpha virt. eigenvalues -- 1.23629 1.23905 1.24427 1.25025 1.25448 Alpha virt. eigenvalues -- 1.26949 1.27836 1.28683 1.29679 1.30551 Alpha virt. eigenvalues -- 1.31563 1.31913 1.33224 1.33286 1.34703 Alpha virt. eigenvalues -- 1.36233 1.36438 1.37827 1.38233 1.39778 Alpha virt. eigenvalues -- 1.40055 1.40077 1.41333 1.42311 1.42837 Alpha virt. eigenvalues -- 1.43653 1.44450 1.45084 1.46172 1.46406 Alpha virt. eigenvalues -- 1.47249 1.48100 1.48563 1.50181 1.50298 Alpha virt. eigenvalues -- 1.51292 1.52016 1.53063 1.53821 1.55324 Alpha virt. eigenvalues -- 1.55418 1.56568 1.57323 1.58020 1.58502 Alpha virt. eigenvalues -- 1.58798 1.60222 1.60439 1.61019 1.61547 Alpha virt. eigenvalues -- 1.62795 1.63325 1.63707 1.64849 1.65073 Alpha virt. eigenvalues -- 1.66228 1.66310 1.68011 1.69472 1.69523 Alpha virt. eigenvalues -- 1.70464 1.71383 1.72170 1.72633 1.73336 Alpha virt. eigenvalues -- 1.74645 1.75842 1.75892 1.76429 1.78306 Alpha virt. eigenvalues -- 1.78528 1.79289 1.80165 1.80820 1.81183 Alpha virt. eigenvalues -- 1.82068 1.82962 1.83270 1.84184 1.85993 Alpha virt. eigenvalues -- 1.87188 1.87646 1.88025 1.88990 1.89534 Alpha virt. eigenvalues -- 1.90069 1.91366 1.92393 1.92917 1.93661 Alpha virt. eigenvalues -- 1.93924 1.95919 1.97847 1.99506 2.00462 Alpha virt. eigenvalues -- 2.01570 2.02326 2.02840 2.03204 2.05904 Alpha virt. eigenvalues -- 2.06794 2.07035 2.08016 2.08894 2.10495 Alpha virt. eigenvalues -- 2.11277 2.12338 2.12808 2.13681 2.14430 Alpha virt. eigenvalues -- 2.15474 2.16264 2.16777 2.17372 2.18236 Alpha virt. eigenvalues -- 2.20215 2.21226 2.22242 2.22654 2.24776 Alpha virt. eigenvalues -- 2.25709 2.26054 2.28676 2.29708 2.30669 Alpha virt. eigenvalues -- 2.30902 2.31907 2.32176 2.33138 2.35211 Alpha virt. eigenvalues -- 2.36445 2.38582 2.39723 2.40645 2.42162 Alpha virt. eigenvalues -- 2.43149 2.43368 2.44256 2.45617 2.48546 Alpha virt. eigenvalues -- 2.50534 2.51754 2.52565 2.54382 2.55656 Alpha virt. eigenvalues -- 2.57350 2.58190 2.59889 2.62104 2.63270 Alpha virt. eigenvalues -- 2.65887 2.68391 2.68610 2.70487 2.71556 Alpha virt. eigenvalues -- 2.73017 2.74990 2.76438 2.78038 2.79508 Alpha virt. eigenvalues -- 2.80814 2.82302 2.84331 2.86590 2.88789 Alpha virt. eigenvalues -- 2.91188 2.93419 2.93599 2.96911 2.99218 Alpha virt. eigenvalues -- 3.00208 3.03241 3.05104 3.07180 3.09537 Alpha virt. eigenvalues -- 3.14962 3.15817 3.16614 3.19307 3.21490 Alpha virt. eigenvalues -- 3.23044 3.23972 3.24612 3.25326 3.26680 Alpha virt. eigenvalues -- 3.27995 3.29809 3.32565 3.33110 3.34255 Alpha virt. eigenvalues -- 3.35642 3.38177 3.38484 3.40979 3.42853 Alpha virt. eigenvalues -- 3.43947 3.45190 3.46986 3.48109 3.48727 Alpha virt. eigenvalues -- 3.49500 3.51355 3.51754 3.54172 3.55216 Alpha virt. eigenvalues -- 3.56525 3.57440 3.58520 3.59048 3.59964 Alpha virt. eigenvalues -- 3.62369 3.63836 3.66372 3.67180 3.68097 Alpha virt. eigenvalues -- 3.69616 3.70614 3.73417 3.74460 3.74638 Alpha virt. eigenvalues -- 3.75151 3.76695 3.78743 3.79259 3.79923 Alpha virt. eigenvalues -- 3.81630 3.84293 3.85530 3.86623 3.87417 Alpha virt. eigenvalues -- 3.88372 3.90485 3.91461 3.91699 3.91839 Alpha virt. eigenvalues -- 3.93616 3.94724 3.97417 3.98423 4.01417 Alpha virt. eigenvalues -- 4.01698 4.03092 4.04388 4.04761 4.05108 Alpha virt. eigenvalues -- 4.07004 4.09094 4.09711 4.10434 4.13097 Alpha virt. eigenvalues -- 4.13674 4.15064 4.16677 4.17438 4.19926 Alpha virt. eigenvalues -- 4.20849 4.23681 4.23896 4.25428 4.26191 Alpha virt. eigenvalues -- 4.28931 4.29516 4.31964 4.35289 4.37170 Alpha virt. eigenvalues -- 4.38545 4.39529 4.40246 4.40574 4.43050 Alpha virt. eigenvalues -- 4.44870 4.45799 4.48258 4.48740 4.49152 Alpha virt. eigenvalues -- 4.52799 4.53252 4.54469 4.56141 4.56729 Alpha virt. eigenvalues -- 4.59497 4.60014 4.61327 4.62552 4.63404 Alpha virt. eigenvalues -- 4.66186 4.67366 4.68375 4.70167 4.70886 Alpha virt. eigenvalues -- 4.71466 4.74115 4.75419 4.76612 4.78003 Alpha virt. eigenvalues -- 4.78777 4.80642 4.85137 4.87399 4.87949 Alpha virt. eigenvalues -- 4.92417 4.93541 4.94126 4.95599 4.97376 Alpha virt. eigenvalues -- 4.98004 5.00297 5.01640 5.02456 5.04026 Alpha virt. eigenvalues -- 5.05911 5.06803 5.09502 5.10252 5.13057 Alpha virt. eigenvalues -- 5.14060 5.16371 5.18259 5.20707 5.21176 Alpha virt. eigenvalues -- 5.21643 5.22901 5.24315 5.25760 5.27961 Alpha virt. eigenvalues -- 5.28651 5.29983 5.31276 5.33831 5.36440 Alpha virt. eigenvalues -- 5.37954 5.38720 5.40710 5.42286 5.48446 Alpha virt. eigenvalues -- 5.52579 5.53706 5.55306 5.56601 5.58235 Alpha virt. eigenvalues -- 5.62392 5.63756 5.65806 5.69087 5.70466 Alpha virt. eigenvalues -- 5.75736 5.81648 5.83224 5.85550 5.87429 Alpha virt. eigenvalues -- 5.89646 5.93341 5.94005 5.96488 5.99410 Alpha virt. eigenvalues -- 6.00368 6.02625 6.05883 6.06903 6.08085 Alpha virt. eigenvalues -- 6.18294 6.20655 6.21701 6.24293 6.27949 Alpha virt. eigenvalues -- 6.29605 6.31574 6.35516 6.40485 6.42701 Alpha virt. eigenvalues -- 6.46335 6.49783 6.50437 6.52123 6.54749 Alpha virt. eigenvalues -- 6.56061 6.59183 6.60930 6.63306 6.63912 Alpha virt. eigenvalues -- 6.65330 6.67233 6.68903 6.72895 6.74586 Alpha virt. eigenvalues -- 6.76947 6.79641 6.82264 6.89209 6.90475 Alpha virt. eigenvalues -- 6.92298 6.94081 6.96733 6.98016 7.00186 Alpha virt. eigenvalues -- 7.01771 7.08742 7.10324 7.15081 7.19154 Alpha virt. eigenvalues -- 7.20522 7.25577 7.27687 7.28417 7.35553 Alpha virt. eigenvalues -- 7.37525 7.46537 7.48100 7.57784 7.74869 Alpha virt. eigenvalues -- 7.81456 7.85959 7.97089 8.22275 8.31462 Alpha virt. eigenvalues -- 8.38176 13.49451 14.89223 15.20139 15.53393 Alpha virt. eigenvalues -- 17.46112 17.56439 17.63083 18.39260 19.12661 Beta occ. eigenvalues -- -19.36565 -19.31934 -19.31652 -19.30651 -10.36429 Beta occ. eigenvalues -- -10.35523 -10.29817 -10.29815 -10.29159 -1.28156 Beta occ. eigenvalues -- -1.24331 -1.03024 -0.97290 -0.88681 -0.83920 Beta occ. eigenvalues -- -0.81110 -0.72792 -0.67921 -0.64739 -0.61557 Beta occ. eigenvalues -- -0.58679 -0.57826 -0.56004 -0.55093 -0.52992 Beta occ. eigenvalues -- -0.51096 -0.49474 -0.48906 -0.48576 -0.46587 Beta occ. eigenvalues -- -0.44901 -0.43840 -0.43084 -0.40114 -0.36249 Beta occ. eigenvalues -- -0.34791 Beta virt. eigenvalues -- -0.03275 0.02855 0.03279 0.03717 0.04267 Beta virt. eigenvalues -- 0.05367 0.05646 0.05916 0.06229 0.06862 Beta virt. eigenvalues -- 0.07808 0.08809 0.09287 0.10556 0.10944 Beta virt. eigenvalues -- 0.11318 0.11506 0.11752 0.12033 0.12830 Beta virt. eigenvalues -- 0.13160 0.13458 0.13757 0.13949 0.14572 Beta virt. eigenvalues -- 0.15051 0.15458 0.15609 0.16311 0.17303 Beta virt. eigenvalues -- 0.17561 0.18079 0.18865 0.19137 0.19816 Beta virt. eigenvalues -- 0.20151 0.20906 0.21489 0.21986 0.22405 Beta virt. eigenvalues -- 0.23472 0.23762 0.24534 0.24661 0.24954 Beta virt. eigenvalues -- 0.25814 0.26184 0.26764 0.26929 0.27871 Beta virt. eigenvalues -- 0.28517 0.28723 0.28890 0.29488 0.30163 Beta virt. eigenvalues -- 0.30403 0.30632 0.31006 0.31255 0.31894 Beta virt. eigenvalues -- 0.32717 0.32840 0.33546 0.34055 0.34503 Beta virt. eigenvalues -- 0.35092 0.35711 0.36889 0.37188 0.37627 Beta virt. eigenvalues -- 0.38210 0.38563 0.38784 0.39187 0.39575 Beta virt. eigenvalues -- 0.40373 0.40479 0.40822 0.41319 0.41551 Beta virt. eigenvalues -- 0.41833 0.42629 0.43079 0.43635 0.44068 Beta virt. eigenvalues -- 0.44301 0.44816 0.45423 0.45811 0.46541 Beta virt. eigenvalues -- 0.47270 0.47876 0.48683 0.49233 0.49532 Beta virt. eigenvalues -- 0.50102 0.50768 0.51794 0.52055 0.53041 Beta virt. eigenvalues -- 0.53397 0.53943 0.54084 0.54628 0.55060 Beta virt. eigenvalues -- 0.56227 0.56849 0.57040 0.57441 0.57716 Beta virt. eigenvalues -- 0.58301 0.59743 0.60033 0.60439 0.61289 Beta virt. eigenvalues -- 0.62287 0.62710 0.63574 0.63941 0.65015 Beta virt. eigenvalues -- 0.65563 0.65964 0.66840 0.67955 0.68229 Beta virt. eigenvalues -- 0.69000 0.69800 0.70293 0.70994 0.71525 Beta virt. eigenvalues -- 0.72929 0.73631 0.74424 0.75876 0.76372 Beta virt. eigenvalues -- 0.77227 0.77367 0.77940 0.78427 0.79683 Beta virt. eigenvalues -- 0.80118 0.80499 0.81377 0.81696 0.82470 Beta virt. eigenvalues -- 0.83015 0.83190 0.84189 0.85174 0.85725 Beta virt. eigenvalues -- 0.86223 0.86306 0.87165 0.87588 0.88331 Beta virt. eigenvalues -- 0.88775 0.89189 0.89734 0.90311 0.91023 Beta virt. eigenvalues -- 0.91245 0.92405 0.92794 0.93358 0.93517 Beta virt. eigenvalues -- 0.94447 0.95410 0.96127 0.96903 0.97265 Beta virt. eigenvalues -- 0.97722 0.98249 0.99100 0.99703 1.00210 Beta virt. eigenvalues -- 1.00757 1.01325 1.02060 1.02709 1.03166 Beta virt. eigenvalues -- 1.04098 1.04620 1.05949 1.06692 1.07024 Beta virt. eigenvalues -- 1.08099 1.08698 1.09299 1.09637 1.10189 Beta virt. eigenvalues -- 1.10836 1.11094 1.11863 1.13685 1.13870 Beta virt. eigenvalues -- 1.14543 1.15692 1.16475 1.16978 1.17336 Beta virt. eigenvalues -- 1.17998 1.19057 1.19275 1.20700 1.22238 Beta virt. eigenvalues -- 1.22833 1.23648 1.24052 1.24469 1.25097 Beta virt. eigenvalues -- 1.25492 1.27004 1.27893 1.28744 1.29717 Beta virt. eigenvalues -- 1.30605 1.31632 1.31954 1.33303 1.33480 Beta virt. eigenvalues -- 1.34792 1.36264 1.36481 1.37890 1.38373 Beta virt. eigenvalues -- 1.39849 1.40148 1.40340 1.41377 1.42484 Beta virt. eigenvalues -- 1.42923 1.43694 1.44599 1.45127 1.46320 Beta virt. eigenvalues -- 1.46441 1.47355 1.48253 1.48642 1.50264 Beta virt. eigenvalues -- 1.50352 1.51367 1.52177 1.53098 1.53850 Beta virt. eigenvalues -- 1.55375 1.55570 1.56604 1.57389 1.58047 Beta virt. eigenvalues -- 1.58536 1.58808 1.60262 1.60497 1.61048 Beta virt. eigenvalues -- 1.61602 1.62827 1.63347 1.63756 1.64924 Beta virt. eigenvalues -- 1.65103 1.66299 1.66437 1.68098 1.69535 Beta virt. eigenvalues -- 1.69581 1.70485 1.71483 1.72216 1.72727 Beta virt. eigenvalues -- 1.73359 1.74703 1.75941 1.75963 1.76531 Beta virt. eigenvalues -- 1.78339 1.78623 1.79353 1.80226 1.80893 Beta virt. eigenvalues -- 1.81230 1.82124 1.83000 1.83319 1.84279 Beta virt. eigenvalues -- 1.86077 1.87346 1.87777 1.88072 1.89054 Beta virt. eigenvalues -- 1.89680 1.90207 1.91449 1.92460 1.93023 Beta virt. eigenvalues -- 1.93767 1.94024 1.95968 1.98076 1.99664 Beta virt. eigenvalues -- 2.00680 2.01744 2.02488 2.03067 2.03488 Beta virt. eigenvalues -- 2.06394 2.07066 2.07165 2.08316 2.09547 Beta virt. eigenvalues -- 2.10931 2.11422 2.12595 2.13222 2.13864 Beta virt. eigenvalues -- 2.14538 2.15779 2.16829 2.16964 2.17790 Beta virt. eigenvalues -- 2.18720 2.20556 2.21516 2.22689 2.22812 Beta virt. eigenvalues -- 2.25115 2.26140 2.26548 2.28841 2.30051 Beta virt. eigenvalues -- 2.30949 2.31308 2.32089 2.32327 2.33365 Beta virt. eigenvalues -- 2.35414 2.36692 2.38793 2.39869 2.40868 Beta virt. eigenvalues -- 2.42364 2.43482 2.43613 2.44579 2.45771 Beta virt. eigenvalues -- 2.48687 2.50673 2.52116 2.52725 2.54595 Beta virt. eigenvalues -- 2.55859 2.57464 2.58434 2.59999 2.62332 Beta virt. eigenvalues -- 2.63617 2.65995 2.68735 2.69088 2.70770 Beta virt. eigenvalues -- 2.71604 2.73168 2.75224 2.76721 2.78437 Beta virt. eigenvalues -- 2.79702 2.80960 2.82517 2.84631 2.86931 Beta virt. eigenvalues -- 2.88969 2.91371 2.93548 2.93697 2.97125 Beta virt. eigenvalues -- 2.99401 3.00569 3.03480 3.05638 3.07317 Beta virt. eigenvalues -- 3.09877 3.15036 3.15839 3.16680 3.19377 Beta virt. eigenvalues -- 3.21651 3.23246 3.24256 3.25353 3.25474 Beta virt. eigenvalues -- 3.26752 3.29027 3.29912 3.32724 3.33263 Beta virt. eigenvalues -- 3.34389 3.35740 3.38287 3.38692 3.41185 Beta virt. eigenvalues -- 3.43094 3.44008 3.45270 3.47147 3.48198 Beta virt. eigenvalues -- 3.48794 3.49572 3.51412 3.51807 3.54215 Beta virt. eigenvalues -- 3.55363 3.56566 3.57490 3.58583 3.59186 Beta virt. eigenvalues -- 3.59995 3.62422 3.63868 3.66419 3.67213 Beta virt. eigenvalues -- 3.68124 3.69657 3.70634 3.73446 3.74493 Beta virt. eigenvalues -- 3.74705 3.75171 3.76725 3.78790 3.79311 Beta virt. eigenvalues -- 3.79942 3.81681 3.84340 3.85587 3.86712 Beta virt. eigenvalues -- 3.87441 3.88458 3.90539 3.91500 3.91819 Beta virt. eigenvalues -- 3.91936 3.93718 3.94850 3.97504 3.98484 Beta virt. eigenvalues -- 4.01525 4.01795 4.03222 4.04486 4.04794 Beta virt. eigenvalues -- 4.05151 4.07074 4.09177 4.09838 4.10536 Beta virt. eigenvalues -- 4.13136 4.13735 4.15289 4.16780 4.17574 Beta virt. eigenvalues -- 4.20012 4.20951 4.23837 4.24069 4.25498 Beta virt. eigenvalues -- 4.26292 4.28996 4.29628 4.32108 4.35399 Beta virt. eigenvalues -- 4.37424 4.38723 4.40015 4.40731 4.41744 Beta virt. eigenvalues -- 4.43134 4.45692 4.46037 4.48505 4.48896 Beta virt. eigenvalues -- 4.49415 4.52935 4.53355 4.54768 4.56229 Beta virt. eigenvalues -- 4.56954 4.59539 4.60193 4.61375 4.62648 Beta virt. eigenvalues -- 4.63456 4.66349 4.68093 4.68706 4.70410 Beta virt. eigenvalues -- 4.70976 4.71532 4.74404 4.76041 4.76751 Beta virt. eigenvalues -- 4.78273 4.79212 4.80922 4.85578 4.87457 Beta virt. eigenvalues -- 4.88278 4.92462 4.93669 4.94184 4.95648 Beta virt. eigenvalues -- 4.97415 4.98129 5.00375 5.01815 5.02489 Beta virt. eigenvalues -- 5.04062 5.05965 5.06868 5.09564 5.10281 Beta virt. eigenvalues -- 5.13115 5.14087 5.16428 5.18394 5.20773 Beta virt. eigenvalues -- 5.21213 5.21714 5.22927 5.24369 5.25826 Beta virt. eigenvalues -- 5.28034 5.28687 5.30001 5.31362 5.33905 Beta virt. eigenvalues -- 5.36452 5.37996 5.38763 5.40792 5.42314 Beta virt. eigenvalues -- 5.48579 5.52638 5.53759 5.55455 5.56630 Beta virt. eigenvalues -- 5.58347 5.62442 5.63797 5.65834 5.69328 Beta virt. eigenvalues -- 5.70599 5.75954 5.81805 5.83439 5.85657 Beta virt. eigenvalues -- 5.87855 5.90305 5.93765 5.94461 5.97929 Beta virt. eigenvalues -- 5.99571 6.00549 6.03053 6.06171 6.07505 Beta virt. eigenvalues -- 6.08486 6.18386 6.22344 6.24583 6.27829 Beta virt. eigenvalues -- 6.29513 6.30227 6.31935 6.35930 6.40650 Beta virt. eigenvalues -- 6.43086 6.47732 6.50415 6.51653 6.53753 Beta virt. eigenvalues -- 6.55211 6.56136 6.59460 6.62453 6.63753 Beta virt. eigenvalues -- 6.64896 6.66657 6.67410 6.70717 6.73213 Beta virt. eigenvalues -- 6.74681 6.82224 6.82575 6.84827 6.89269 Beta virt. eigenvalues -- 6.90778 6.93288 6.94527 6.98331 6.99109 Beta virt. eigenvalues -- 7.02549 7.03516 7.08969 7.10454 7.18384 Beta virt. eigenvalues -- 7.19688 7.22333 7.26642 7.27729 7.31052 Beta virt. eigenvalues -- 7.35946 7.38765 7.48102 7.49633 7.57794 Beta virt. eigenvalues -- 7.74887 7.82448 7.85966 7.98323 8.22280 Beta virt. eigenvalues -- 8.32480 8.38186 13.52361 14.89750 15.21014 Beta virt. eigenvalues -- 15.53406 17.46104 17.56457 17.63085 18.39265 Beta virt. eigenvalues -- 19.12673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.423601 0.305597 -0.011794 -0.038014 0.002411 -0.002432 2 C 0.305597 6.042305 0.367093 0.490654 -0.244037 -0.075771 3 H -0.011794 0.367093 0.386181 -0.003383 0.000830 0.004483 4 H -0.038014 0.490654 -0.003383 0.483213 -0.072372 -0.054819 5 C 0.002411 -0.244037 0.000830 -0.072372 5.803463 0.372035 6 H -0.002432 -0.075771 0.004483 -0.054819 0.372035 0.614147 7 C -0.023387 0.082498 -0.001481 0.001301 -0.047668 -0.035893 8 H 0.010484 0.032484 0.003364 0.003015 -0.208429 -0.048395 9 H 0.008873 -0.033887 -0.022947 -0.009214 -0.026226 0.018175 10 C -0.019824 -0.012339 0.001660 0.019128 0.041806 -0.059307 11 H -0.003176 0.021516 -0.004326 0.005446 -0.027799 -0.007723 12 C 0.008569 -0.006349 -0.001506 -0.006825 -0.029802 0.024110 13 H 0.012738 0.010748 0.000553 -0.004491 -0.027731 0.005408 14 H -0.000828 -0.002564 0.000373 0.000019 -0.003780 -0.000318 15 H -0.001954 -0.007599 -0.000154 -0.000778 0.014809 0.004346 16 O -0.000661 0.035484 0.006375 0.033625 -0.202246 -0.077354 17 O 0.001631 -0.020652 -0.005335 -0.007704 -0.060891 -0.012850 18 H 0.000304 0.004052 0.000079 -0.000962 0.001823 0.010109 19 O 0.002031 0.004743 0.001435 -0.000728 -0.003129 0.004011 20 O -0.002835 -0.004812 -0.001743 -0.000182 0.013542 0.001721 7 8 9 10 11 12 1 H -0.023387 0.010484 0.008873 -0.019824 -0.003176 0.008569 2 C 0.082498 0.032484 -0.033887 -0.012339 0.021516 -0.006349 3 H -0.001481 0.003364 -0.022947 0.001660 -0.004326 -0.001506 4 H 0.001301 0.003015 -0.009214 0.019128 0.005446 -0.006825 5 C -0.047668 -0.208429 -0.026226 0.041806 -0.027799 -0.029802 6 H -0.035893 -0.048395 0.018175 -0.059307 -0.007723 0.024110 7 C 5.976022 0.407285 0.329644 -0.112313 -0.067090 0.045671 8 H 0.407285 0.740271 -0.090797 -0.058800 0.007591 -0.027527 9 H 0.329644 -0.090797 0.778816 -0.226938 -0.041166 0.047353 10 C -0.112313 -0.058800 -0.226938 6.060690 0.337983 -0.241103 11 H -0.067090 0.007591 -0.041166 0.337983 0.646204 -0.084548 12 C 0.045671 -0.027527 0.047353 -0.241103 -0.084548 6.054333 13 H -0.012347 0.013225 0.010553 -0.029066 0.008473 0.313598 14 H -0.025136 -0.023081 0.003878 -0.003668 -0.001869 0.396325 15 H 0.004643 -0.011330 0.004643 -0.051219 -0.056122 0.474127 16 O 0.048607 0.021788 0.019461 -0.015381 0.001474 0.005428 17 O -0.002302 -0.011025 -0.022765 0.024048 0.003231 -0.006432 18 H 0.005432 0.007789 -0.007977 0.002169 0.000483 -0.000185 19 O 0.054986 0.006257 0.016152 -0.138600 -0.085575 0.028325 20 O 0.031098 -0.016073 -0.017227 -0.109446 0.054264 -0.013268 13 14 15 16 17 18 1 H 0.012738 -0.000828 -0.001954 -0.000661 0.001631 0.000304 2 C 0.010748 -0.002564 -0.007599 0.035484 -0.020652 0.004052 3 H 0.000553 0.000373 -0.000154 0.006375 -0.005335 0.000079 4 H -0.004491 0.000019 -0.000778 0.033625 -0.007704 -0.000962 5 C -0.027731 -0.003780 0.014809 -0.202246 -0.060891 0.001823 6 H 0.005408 -0.000318 0.004346 -0.077354 -0.012850 0.010109 7 C -0.012347 -0.025136 0.004643 0.048607 -0.002302 0.005432 8 H 0.013225 -0.023081 -0.011330 0.021788 -0.011025 0.007789 9 H 0.010553 0.003878 0.004643 0.019461 -0.022765 -0.007977 10 C -0.029066 -0.003668 -0.051219 -0.015381 0.024048 0.002169 11 H 0.008473 -0.001869 -0.056122 0.001474 0.003231 0.000483 12 C 0.313598 0.396325 0.474127 0.005428 -0.006432 -0.000185 13 H 0.415818 -0.029079 -0.026058 0.003585 -0.002983 -0.000463 14 H -0.029079 0.418314 -0.007047 0.000416 0.001056 -0.000177 15 H -0.026058 -0.007047 0.478796 -0.000295 -0.000601 -0.000064 16 O 0.003585 0.000416 -0.000295 8.783651 -0.154633 0.011202 17 O -0.002983 0.001056 -0.000601 -0.154633 8.418115 0.187640 18 H -0.000463 -0.000177 -0.000064 0.011202 0.187640 0.596600 19 O -0.000832 0.009886 0.030603 0.000754 -0.001080 0.000019 20 O -0.001466 -0.004224 -0.004044 -0.000153 -0.000287 0.000117 19 20 1 H 0.002031 -0.002835 2 C 0.004743 -0.004812 3 H 0.001435 -0.001743 4 H -0.000728 -0.000182 5 C -0.003129 0.013542 6 H 0.004011 0.001721 7 C 0.054986 0.031098 8 H 0.006257 -0.016073 9 H 0.016152 -0.017227 10 C -0.138600 -0.109446 11 H -0.085575 0.054264 12 C 0.028325 -0.013268 13 H -0.000832 -0.001466 14 H 0.009886 -0.004224 15 H 0.030603 -0.004044 16 O 0.000754 -0.000153 17 O -0.001080 -0.000287 18 H 0.000019 0.000117 19 O 8.620377 -0.281283 20 O -0.281283 8.738671 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000524 -0.000070 0.000074 -0.000055 0.000915 -0.000156 2 C -0.000070 0.003780 0.000329 -0.001062 0.000438 0.000268 3 H 0.000074 0.000329 0.002276 -0.002866 0.002482 0.000678 4 H -0.000055 -0.001062 -0.002866 0.005989 -0.008838 -0.001316 5 C 0.000915 0.000438 0.002482 -0.008838 0.037199 0.011717 6 H -0.000156 0.000268 0.000678 -0.001316 0.011717 0.003245 7 C -0.000534 -0.005342 0.000440 0.003522 0.020926 -0.006151 8 H 0.000140 0.001011 -0.000239 0.000809 -0.020835 -0.002682 9 H -0.000016 0.000149 -0.002232 0.002377 -0.024590 -0.003492 10 C 0.000707 0.001246 0.000204 -0.001012 -0.000772 0.003534 11 H 0.000227 0.001348 0.000137 -0.000455 -0.004511 0.000124 12 C -0.000245 -0.000948 -0.000805 0.001351 -0.009974 -0.002429 13 H -0.000239 0.000249 -0.000223 0.000736 -0.002674 -0.001385 14 H 0.000257 0.000567 -0.000080 0.000075 -0.004692 -0.001046 15 H -0.000173 -0.000499 0.000002 -0.000044 0.002776 0.000680 16 O -0.000114 -0.000251 -0.000369 0.001243 -0.002496 -0.001013 17 O 0.000010 0.000056 0.000011 -0.000020 -0.000819 0.000012 18 H -0.000015 -0.000083 0.000025 -0.000036 0.000607 0.000009 19 O -0.000343 -0.000444 -0.000064 0.000055 -0.002052 -0.000292 20 O 0.000259 -0.000028 0.000229 -0.000039 0.005015 0.000242 7 8 9 10 11 12 1 H -0.000534 0.000140 -0.000016 0.000707 0.000227 -0.000245 2 C -0.005342 0.001011 0.000149 0.001246 0.001348 -0.000948 3 H 0.000440 -0.000239 -0.002232 0.000204 0.000137 -0.000805 4 H 0.003522 0.000809 0.002377 -0.001012 -0.000455 0.001351 5 C 0.020926 -0.020835 -0.024590 -0.000772 -0.004511 -0.009974 6 H -0.006151 -0.002682 -0.003492 0.003534 0.000124 -0.002429 7 C 0.036856 -0.022420 -0.025552 0.017659 0.002012 0.001686 8 H -0.022420 0.023187 0.014530 -0.006331 0.000020 0.003430 9 H -0.025552 0.014530 0.029973 -0.002092 0.002715 0.004751 10 C 0.017659 -0.006331 -0.002092 -0.023349 0.007563 -0.006349 11 H 0.002012 0.000020 0.002715 0.007563 0.002156 -0.003924 12 C 0.001686 0.003430 0.004751 -0.006349 -0.003924 0.012335 13 H -0.007099 0.002328 0.001291 0.004634 0.000498 -0.000846 14 H 0.001211 0.002720 0.001125 0.000800 0.000109 0.000147 15 H 0.003563 -0.001454 -0.000581 -0.009091 0.000035 0.001915 16 O 0.000760 0.000411 0.000702 -0.000328 0.000105 0.000494 17 O 0.000403 0.000581 0.000295 -0.000600 -0.000052 0.000064 18 H -0.000157 -0.000346 -0.000185 0.000347 0.000029 -0.000080 19 O -0.022717 0.018970 0.006885 -0.018840 -0.003892 0.008265 20 O 0.009527 -0.010375 -0.010051 0.019246 -0.005150 -0.002335 13 14 15 16 17 18 1 H -0.000239 0.000257 -0.000173 -0.000114 0.000010 -0.000015 2 C 0.000249 0.000567 -0.000499 -0.000251 0.000056 -0.000083 3 H -0.000223 -0.000080 0.000002 -0.000369 0.000011 0.000025 4 H 0.000736 0.000075 -0.000044 0.001243 -0.000020 -0.000036 5 C -0.002674 -0.004692 0.002776 -0.002496 -0.000819 0.000607 6 H -0.001385 -0.001046 0.000680 -0.001013 0.000012 0.000009 7 C -0.007099 0.001211 0.003563 0.000760 0.000403 -0.000157 8 H 0.002328 0.002720 -0.001454 0.000411 0.000581 -0.000346 9 H 0.001291 0.001125 -0.000581 0.000702 0.000295 -0.000185 10 C 0.004634 0.000800 -0.009091 -0.000328 -0.000600 0.000347 11 H 0.000498 0.000109 0.000035 0.000105 -0.000052 0.000029 12 C -0.000846 0.000147 0.001915 0.000494 0.000064 -0.000080 13 H -0.001437 0.006746 -0.002439 0.000004 0.000089 -0.000058 14 H 0.006746 -0.003388 -0.005034 0.000061 -0.000041 -0.000008 15 H -0.002439 -0.005034 0.007504 0.000005 -0.000012 0.000021 16 O 0.000004 0.000061 0.000005 0.002295 0.000027 -0.000067 17 O 0.000089 -0.000041 -0.000012 0.000027 -0.000151 0.000076 18 H -0.000058 -0.000008 0.000021 -0.000067 0.000076 -0.000024 19 O -0.000723 -0.000201 0.003572 -0.000069 0.000225 -0.000126 20 O 0.000240 -0.000139 -0.000255 0.000077 -0.000079 0.000087 19 20 1 H -0.000343 0.000259 2 C -0.000444 -0.000028 3 H -0.000064 0.000229 4 H 0.000055 -0.000039 5 C -0.002052 0.005015 6 H -0.000292 0.000242 7 C -0.022717 0.009527 8 H 0.018970 -0.010375 9 H 0.006885 -0.010051 10 C -0.018840 0.019246 11 H -0.003892 -0.005150 12 C 0.008265 -0.002335 13 H -0.000723 0.000240 14 H -0.000201 -0.000139 15 H 0.003572 -0.000255 16 O -0.000069 0.000077 17 O 0.000225 -0.000079 18 H -0.000126 0.000087 19 O 0.465564 -0.164237 20 O -0.164237 0.864858 Mulliken charges and spin densities: 1 2 1 H 0.328666 0.000106 2 C -0.989163 0.000713 3 H 0.280242 0.000010 4 H 0.163070 0.000411 5 C 0.703393 -0.000178 6 H 0.316317 0.000547 7 C -0.659571 0.008592 8 H 0.241906 0.003453 9 H 0.261594 -0.003997 10 C 0.590520 -0.012825 11 H 0.292731 -0.000907 12 C -0.980297 0.006503 13 H 0.339817 -0.000307 14 H 0.271504 -0.000810 15 H 0.155298 0.000491 16 O -0.521128 0.001477 17 O -0.326181 0.000077 18 H 0.182009 0.000016 19 O -0.268353 0.289537 20 O -0.382372 0.707091 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.217186 0.001241 5 C 1.019710 0.000369 7 C -0.156071 0.008048 10 C 0.883251 -0.013732 12 C -0.213679 0.005877 16 O -0.521128 0.001477 17 O -0.144173 0.000093 19 O -0.268353 0.289537 20 O -0.382372 0.707091 APT charges: 1 1 H 0.002255 2 C -0.004151 3 H 0.006674 4 H 0.009757 5 C 0.499734 6 H -0.047736 7 C -0.069506 8 H 0.000381 9 H 0.001179 10 C 0.450559 11 H -0.034139 12 C -0.008720 13 H 0.013483 14 H 0.010101 15 H 0.008743 16 O -0.337999 17 O -0.314444 18 H 0.249716 19 O -0.320713 20 O -0.115175 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.014535 5 C 0.451998 7 C -0.067945 10 C 0.416420 12 C 0.023607 16 O -0.337999 17 O -0.064727 19 O -0.320713 20 O -0.115175 Electronic spatial extent (au): = 1547.9407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4951 Y= 1.4906 Z= 0.8051 Tot= 1.7650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.1679 YY= -48.9060 ZZ= -55.6091 XY= -5.6347 XZ= -4.2124 YZ= -0.6335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6069 YY= 8.6550 ZZ= 1.9519 XY= -5.6347 XZ= -4.2124 YZ= -0.6335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6946 YYY= -21.9054 ZZZ= -0.4054 XYY= 15.4307 XXY= 8.5869 XXZ= 3.7670 XZZ= -0.5112 YZZ= -0.7402 YYZ= 1.5465 XYZ= 2.5822 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1321.6137 YYYY= -338.0660 ZZZZ= -311.4133 XXXY= -38.3425 XXXZ= -17.8717 YYYX= -39.5103 YYYZ= -4.2736 ZZZX= 4.4414 ZZZY= 0.0630 XXYY= -237.1526 XXZZ= -266.9085 YYZZ= -115.1170 XXYZ= -3.5492 YYXZ= 1.9783 ZZXY= -1.1584 N-N= 4.922442507287D+02 E-N=-2.151215180057D+03 KE= 4.950193139174D+02 Exact polarizability: 87.730 0.534 81.151 2.644 0.545 80.664 Approx polarizability: 84.002 0.433 87.201 3.517 0.424 91.349 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00001 -0.02550 -0.00910 -0.00851 2 C(13) 0.00022 0.24264 0.08658 0.08094 3 H(1) 0.00000 0.00799 0.00285 0.00266 4 H(1) 0.00002 0.08729 0.03115 0.02912 5 C(13) 0.00000 0.00241 0.00086 0.00081 6 H(1) 0.00005 0.23359 0.08335 0.07792 7 C(13) 0.00461 5.18638 1.85063 1.72999 8 H(1) -0.00015 -0.65839 -0.23493 -0.21962 9 H(1) -0.00022 -0.99518 -0.35510 -0.33196 10 C(13) -0.01047 -11.77419 -4.20132 -3.92745 11 H(1) 0.00284 12.69352 4.52936 4.23410 12 C(13) 0.00056 0.63011 0.22484 0.21018 13 H(1) -0.00035 -1.55139 -0.55357 -0.51749 14 H(1) -0.00012 -0.52018 -0.18561 -0.17351 15 H(1) -0.00010 -0.46434 -0.16569 -0.15489 16 O(17) 0.00037 -0.22362 -0.07979 -0.07459 17 O(17) 0.00009 -0.05734 -0.02046 -0.01913 18 H(1) 0.00000 0.01157 0.00413 0.00386 19 O(17) 0.04016 -24.34603 -8.68727 -8.12096 20 O(17) 0.03942 -23.89445 -8.52613 -7.97033 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000776 0.000855 -0.001631 2 Atom 0.001654 -0.000212 -0.001441 3 Atom 0.001678 -0.000629 -0.001049 4 Atom 0.000931 -0.000136 -0.000794 5 Atom 0.003024 -0.001135 -0.001888 6 Atom 0.001833 -0.000766 -0.001067 7 Atom 0.019166 -0.010789 -0.008378 8 Atom 0.007130 -0.004154 -0.002976 9 Atom 0.014390 -0.008544 -0.005846 10 Atom 0.006610 -0.000210 -0.006400 11 Atom -0.002018 0.010540 -0.008522 12 Atom -0.002248 -0.000105 0.002353 13 Atom -0.000689 0.001122 -0.000433 14 Atom -0.001940 -0.002446 0.004386 15 Atom -0.004649 0.002903 0.001745 16 Atom 0.008633 -0.004406 -0.004227 17 Atom 0.001880 -0.001011 -0.000870 18 Atom 0.001706 -0.000799 -0.000907 19 Atom 0.196526 0.628175 -0.824701 20 Atom 0.375415 1.084419 -1.459834 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002414 -0.000201 -0.000238 2 Atom 0.002041 -0.000403 -0.000311 3 Atom 0.001813 -0.001258 -0.000724 4 Atom 0.001070 -0.000166 -0.000113 5 Atom 0.002364 0.000415 0.000038 6 Atom 0.001596 0.001364 0.000724 7 Atom -0.007368 -0.009711 0.007185 8 Atom -0.002541 0.005656 -0.001623 9 Atom 0.001300 -0.001789 0.001238 10 Atom 0.012941 0.003528 0.006309 11 Atom 0.013670 -0.000802 0.000056 12 Atom 0.004211 0.005831 0.006244 13 Atom 0.002423 0.001950 0.002581 14 Atom 0.001638 0.004183 0.003555 15 Atom 0.000541 0.000602 0.007168 16 Atom 0.001091 0.000026 -0.000170 17 Atom -0.000336 0.000726 0.000100 18 Atom -0.000716 0.000574 -0.000166 19 Atom -1.166972 0.192726 -0.232385 20 Atom -2.195382 0.326689 -0.410917 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0017 -0.886 -0.316 -0.295 -0.2117 0.2915 0.9328 1 H(1) Bbb -0.0016 -0.848 -0.303 -0.283 0.6824 -0.6392 0.3546 Bcc 0.0032 1.734 0.619 0.578 0.6996 0.7117 -0.0636 Baa -0.0016 -0.209 -0.075 -0.070 -0.3761 0.7091 0.5964 2 C(13) Bbb -0.0015 -0.197 -0.070 -0.066 0.4009 -0.4558 0.7947 Bcc 0.0030 0.406 0.145 0.135 0.8354 0.5380 -0.1129 Baa -0.0016 -0.871 -0.311 -0.291 -0.3709 0.8811 0.2933 3 H(1) Bbb -0.0015 -0.821 -0.293 -0.274 0.4205 -0.1223 0.8990 Bcc 0.0032 1.693 0.604 0.565 0.8280 0.4568 -0.3251 Baa -0.0008 -0.435 -0.155 -0.145 -0.1769 0.4266 0.8870 4 H(1) Bbb -0.0008 -0.424 -0.151 -0.141 -0.5008 0.7367 -0.4543 Bcc 0.0016 0.859 0.306 0.286 0.8473 0.5246 -0.0833 Baa -0.0023 -0.303 -0.108 -0.101 -0.4039 0.8380 0.3669 5 C(13) Bbb -0.0019 -0.250 -0.089 -0.083 0.0956 -0.3603 0.9279 Bcc 0.0041 0.553 0.197 0.184 0.9098 0.4098 0.0654 Baa -0.0017 -0.886 -0.316 -0.296 -0.0953 -0.5177 0.8502 6 H(1) Bbb -0.0015 -0.797 -0.284 -0.266 -0.5243 0.7522 0.3992 Bcc 0.0032 1.684 0.601 0.562 0.8462 0.4077 0.3431 Baa -0.0169 -2.266 -0.808 -0.756 -0.0250 0.7495 -0.6616 7 C(13) Bbb -0.0078 -1.045 -0.373 -0.349 0.4108 0.6110 0.6767 Bcc 0.0247 3.311 1.181 1.104 0.9114 -0.2549 -0.3232 Baa -0.0057 -3.046 -1.087 -1.016 -0.2978 0.4120 0.8611 8 H(1) Bbb -0.0046 -2.438 -0.870 -0.813 0.3414 0.8884 -0.3070 Bcc 0.0103 5.484 1.957 1.829 0.8915 -0.2025 0.4052 Baa -0.0092 -4.895 -1.747 -1.633 -0.0800 0.9194 -0.3850 9 H(1) Bbb -0.0054 -2.898 -1.034 -0.967 0.0574 0.3898 0.9191 Bcc 0.0146 7.794 2.781 2.600 0.9951 0.0514 -0.0839 Baa -0.0121 -1.626 -0.580 -0.542 -0.3981 0.7282 -0.5579 10 C(13) Bbb -0.0063 -0.841 -0.300 -0.281 -0.5306 0.3133 0.7876 Bcc 0.0184 2.467 0.880 0.823 0.7483 0.6096 0.2617 Baa -0.0110 -5.861 -2.091 -1.955 0.8111 -0.5158 0.2758 11 H(1) Bbb -0.0083 -4.442 -1.585 -1.482 -0.2249 0.1601 0.9611 Bcc 0.0193 10.303 3.676 3.437 0.5400 0.8416 -0.0139 Baa -0.0062 -0.834 -0.298 -0.278 0.8200 0.0194 -0.5721 12 C(13) Bbb -0.0051 -0.682 -0.243 -0.227 -0.3287 0.8342 -0.4429 Bcc 0.0113 1.516 0.541 0.506 0.4686 0.5512 0.6904 Baa -0.0025 -1.342 -0.479 -0.448 0.7359 -0.0097 -0.6770 13 H(1) Bbb -0.0023 -1.219 -0.435 -0.407 -0.4644 0.7204 -0.5151 Bcc 0.0048 2.562 0.914 0.854 0.4928 0.6935 0.5256 Baa -0.0041 -2.183 -0.779 -0.728 0.6709 0.5052 -0.5429 14 H(1) Bbb -0.0038 -2.054 -0.733 -0.685 -0.6154 0.7877 -0.0275 Bcc 0.0079 4.237 1.512 1.413 0.4138 0.3525 0.8394 Baa -0.0049 -2.612 -0.932 -0.871 -0.3534 -0.6196 0.7008 15 H(1) Bbb -0.0047 -2.489 -0.888 -0.830 0.9337 -0.2790 0.2242 Bcc 0.0096 5.101 1.820 1.702 0.0566 0.7336 0.6772 Baa -0.0046 0.331 0.118 0.111 -0.0748 0.8959 0.4380 16 O(17) Bbb -0.0041 0.300 0.107 0.100 0.0355 -0.4365 0.8990 Bcc 0.0087 -0.631 -0.225 -0.211 0.9966 0.0828 0.0009 Baa -0.0012 0.088 0.032 0.030 0.2345 0.6942 -0.6805 17 O(17) Bbb -0.0009 0.063 0.022 0.021 -0.0963 0.7132 0.6943 Bcc 0.0021 -0.151 -0.054 -0.050 0.9673 -0.0973 0.2341 Baa -0.0010 -0.551 -0.197 -0.184 -0.1120 0.3243 0.9393 18 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.3021 0.9116 -0.2787 Bcc 0.0020 1.077 0.384 0.359 0.9467 -0.2526 0.2000 Baa -0.8617 62.355 22.250 20.799 -0.0737 0.0971 0.9925 19 O(17) Bbb -0.7744 56.036 19.995 18.691 0.7691 0.6390 -0.0054 Bcc 1.6362 -118.391 -42.245 -39.491 -0.6348 0.7630 -0.1218 Baa -1.5299 110.702 39.501 36.926 0.2659 0.3636 0.8928 20 O(17) Bbb -1.4854 107.479 38.351 35.851 0.7178 0.5436 -0.4351 Bcc 3.0152 -218.181 -77.852 -72.777 -0.6435 0.7565 -0.1164 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8716 0.0005 0.0007 0.0008 3.3799 10.1880 Low frequencies --- 45.3538 81.5772 94.0054 Diagonal vibrational polarizability: 64.7117573 22.7486058 27.6907270 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 -- 45.3522 81.5670 94.0020 Red. masses -- 4.2538 3.3462 5.5575 Frc consts -- 0.0052 0.0131 0.0289 IR Inten -- 2.1599 2.9525 1.2854 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.12 0.32 -0.01 0.00 0.07 -0.08 -0.04 0.22 2 6 0.00 0.11 0.21 -0.12 -0.08 -0.05 -0.09 -0.02 0.12 3 1 -0.05 0.23 0.17 -0.37 -0.13 0.01 -0.19 0.02 0.11 4 1 0.02 0.08 0.23 -0.07 -0.17 -0.28 -0.10 -0.02 0.04 5 6 0.01 0.00 0.09 0.01 -0.01 0.03 0.02 -0.07 0.08 6 1 0.03 -0.10 0.14 0.13 0.05 -0.01 0.05 -0.10 0.08 7 6 0.00 0.02 0.03 0.00 -0.02 0.23 0.05 -0.12 0.11 8 1 -0.06 0.03 0.05 0.01 0.11 0.35 0.03 -0.04 0.20 9 1 0.06 -0.01 0.04 -0.01 -0.18 0.31 0.12 -0.23 0.16 10 6 -0.01 0.03 -0.08 0.01 0.03 0.08 0.02 -0.10 -0.06 11 1 0.00 -0.07 -0.17 0.14 0.04 0.06 0.06 -0.23 -0.17 12 6 -0.03 0.20 -0.16 -0.13 0.03 0.07 -0.04 0.10 -0.17 13 1 -0.04 0.22 -0.26 -0.02 -0.08 0.20 0.00 0.08 -0.23 14 1 -0.03 0.30 -0.07 -0.37 0.00 0.09 -0.14 0.22 -0.04 15 1 -0.04 0.21 -0.23 -0.09 0.18 -0.09 -0.03 0.18 -0.31 16 8 0.00 0.02 -0.02 -0.03 -0.03 -0.07 0.06 0.01 -0.01 17 8 -0.03 -0.16 -0.16 0.09 -0.01 -0.08 0.23 0.05 -0.02 18 1 -0.10 -0.09 -0.29 -0.01 -0.01 -0.03 0.23 0.03 0.03 19 8 0.00 0.02 0.03 -0.03 0.08 -0.07 0.04 -0.12 0.00 20 8 0.07 -0.21 0.09 0.19 0.01 -0.09 -0.30 0.22 -0.04 4 5 6 A A A Frequencies -- 133.6645 183.5239 215.4080 Red. masses -- 5.3171 3.4914 1.5518 Frc consts -- 0.0560 0.0693 0.0424 IR Inten -- 2.4059 6.0209 4.4404 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 0.28 0.13 0.01 -0.14 -0.21 -0.22 -0.32 2 6 -0.01 0.04 0.17 0.21 0.06 0.00 0.04 -0.04 -0.02 3 1 0.00 0.22 0.09 0.42 0.06 -0.04 0.46 -0.15 -0.05 4 1 0.00 0.01 0.27 0.19 0.10 0.19 -0.09 0.20 0.24 5 6 -0.04 -0.13 -0.01 0.07 0.04 -0.03 0.00 0.00 0.01 6 1 0.00 -0.28 0.04 0.18 0.00 -0.02 -0.06 0.03 0.01 7 6 -0.10 -0.06 -0.12 -0.01 0.14 0.02 0.00 -0.02 0.00 8 1 -0.15 -0.14 -0.19 0.01 0.13 0.01 0.00 -0.02 0.00 9 1 -0.12 0.05 -0.17 -0.04 0.14 0.02 -0.01 -0.02 0.00 10 6 -0.03 0.04 -0.04 -0.07 0.04 0.03 -0.01 0.00 -0.01 11 1 0.03 0.10 0.00 -0.15 0.02 0.03 0.03 0.02 0.00 12 6 0.09 -0.02 0.00 -0.22 0.02 0.03 -0.03 -0.03 0.01 13 1 0.14 -0.08 0.00 -0.14 -0.06 0.18 0.17 -0.23 0.18 14 1 0.08 -0.08 -0.05 -0.43 -0.03 0.04 -0.36 -0.13 -0.01 15 1 0.12 0.03 0.08 -0.20 0.11 -0.12 0.06 0.23 -0.13 16 8 -0.09 -0.16 -0.11 -0.07 -0.14 -0.11 0.06 0.08 0.04 17 8 0.25 0.19 0.09 0.07 0.03 -0.01 0.05 -0.03 -0.04 18 1 0.18 0.05 0.40 -0.22 -0.02 0.22 0.21 0.00 -0.18 19 8 -0.16 0.18 -0.04 0.06 -0.13 0.04 -0.07 0.08 0.00 20 8 0.05 -0.11 0.02 -0.04 -0.01 0.02 -0.04 -0.04 0.03 7 8 9 A A A Frequencies -- 221.1934 251.4563 262.3176 Red. masses -- 1.1778 1.8780 1.1548 Frc consts -- 0.0340 0.0700 0.0468 IR Inten -- 2.2734 2.5063 118.9620 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 -0.20 -0.23 0.37 0.21 0.12 0.01 0.00 0.03 2 6 0.00 -0.03 0.00 0.10 -0.03 -0.04 0.01 0.01 0.01 3 1 0.34 -0.12 -0.02 -0.26 -0.02 0.02 0.01 0.03 0.00 4 1 -0.12 0.18 0.21 0.26 -0.33 -0.29 0.01 0.01 0.03 5 6 -0.02 -0.01 0.02 0.03 0.02 0.02 0.00 -0.02 -0.02 6 1 -0.02 0.00 0.02 -0.01 0.05 0.01 0.02 -0.03 -0.01 7 6 -0.02 0.00 0.02 -0.01 0.03 -0.01 -0.01 0.00 0.00 8 1 -0.03 0.00 0.03 -0.02 0.02 -0.02 0.02 -0.01 -0.02 9 1 -0.03 -0.01 0.03 0.01 0.05 -0.02 -0.03 0.01 0.00 10 6 -0.02 0.00 0.03 -0.03 0.03 -0.01 0.00 0.00 0.02 11 1 -0.03 0.00 0.02 -0.01 0.06 0.01 -0.01 0.00 0.01 12 6 -0.01 0.04 0.01 -0.09 -0.05 0.02 -0.02 0.03 0.00 13 1 -0.31 0.33 -0.20 -0.32 0.16 -0.01 -0.04 0.04 -0.01 14 1 0.43 0.18 0.03 0.18 -0.02 -0.02 -0.02 0.05 0.02 15 1 -0.14 -0.33 0.18 -0.21 -0.34 0.12 -0.03 0.02 -0.01 16 8 -0.02 0.00 0.00 0.06 0.05 0.05 -0.02 -0.03 -0.03 17 8 0.05 -0.01 -0.03 0.09 -0.04 -0.03 -0.06 0.01 0.03 18 1 -0.01 -0.01 -0.02 0.22 -0.01 -0.13 0.96 -0.06 -0.24 19 8 -0.01 0.00 -0.01 -0.08 0.06 -0.02 0.02 -0.02 0.01 20 8 0.04 0.03 -0.03 -0.08 -0.05 0.03 0.02 0.02 0.00 10 11 12 A A A Frequencies -- 323.7078 358.2329 388.6341 Red. masses -- 2.9737 2.6386 3.0624 Frc consts -- 0.1836 0.1995 0.2725 IR Inten -- 11.2842 1.0164 4.1875 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 -0.02 0.32 0.19 -0.13 -0.25 -0.16 -0.07 2 6 0.06 0.10 0.01 0.15 -0.02 -0.01 -0.11 -0.04 -0.01 3 1 0.21 0.14 -0.03 0.13 -0.07 0.01 -0.13 -0.24 0.08 4 1 0.02 0.17 0.15 0.29 -0.28 0.01 -0.22 0.16 -0.18 5 6 0.07 0.05 -0.03 -0.08 0.05 0.05 0.05 0.08 0.12 6 1 0.19 0.06 -0.04 -0.07 0.07 0.04 0.17 0.11 0.09 7 6 0.10 -0.04 0.19 -0.07 0.01 0.09 0.00 0.20 0.05 8 1 0.18 0.20 0.42 -0.02 0.08 0.16 -0.14 0.21 0.07 9 1 0.19 -0.34 0.33 -0.01 -0.09 0.13 0.16 0.17 0.05 10 6 0.07 -0.06 -0.03 -0.10 -0.05 0.04 -0.04 0.14 -0.11 11 1 0.20 -0.05 -0.06 -0.11 -0.07 0.02 -0.13 0.15 -0.08 12 6 0.04 -0.10 -0.02 0.16 0.04 0.01 0.10 -0.06 -0.01 13 1 -0.08 0.01 -0.04 0.37 -0.13 -0.20 0.18 -0.14 0.06 14 1 0.20 -0.10 -0.06 0.16 0.07 0.04 0.17 -0.25 -0.20 15 1 -0.02 -0.26 0.07 0.30 0.30 0.15 0.16 -0.01 0.24 16 8 -0.02 -0.04 -0.09 -0.10 0.06 0.02 -0.07 -0.07 0.02 17 8 -0.13 0.06 0.01 0.03 0.03 -0.05 0.07 -0.07 0.02 18 1 -0.01 0.02 0.06 0.07 0.03 -0.09 0.24 -0.08 -0.03 19 8 -0.07 0.09 -0.06 -0.08 -0.10 -0.02 0.08 -0.02 -0.06 20 8 -0.11 -0.07 0.00 0.01 -0.01 -0.08 -0.09 -0.07 -0.02 13 14 15 A A A Frequencies -- 443.7297 514.7576 528.0847 Red. masses -- 3.9287 2.1712 5.0533 Frc consts -- 0.4558 0.3390 0.8303 IR Inten -- 1.3867 9.8920 2.1043 Atom AN X Y Z X Y Z X Y Z 1 1 -0.19 -0.08 0.19 -0.02 -0.08 -0.11 0.04 -0.19 0.13 2 6 -0.06 0.11 -0.05 0.00 -0.09 0.04 0.03 -0.20 0.13 3 1 -0.15 0.24 -0.08 -0.04 -0.36 0.15 0.06 -0.17 0.12 4 1 -0.18 0.34 -0.12 -0.01 -0.07 -0.17 0.04 -0.22 0.17 5 6 0.15 0.02 -0.10 0.08 0.06 0.15 0.07 -0.19 0.00 6 1 0.19 0.03 -0.12 0.17 0.00 0.16 0.09 -0.30 0.04 7 6 0.02 0.07 -0.01 0.11 0.03 -0.05 -0.09 0.00 0.04 8 1 0.12 0.03 -0.06 0.14 -0.28 -0.37 -0.33 0.02 0.09 9 1 -0.07 0.10 -0.02 0.21 0.42 -0.25 -0.25 -0.05 0.07 10 6 -0.11 -0.05 0.12 0.06 -0.09 0.07 -0.04 0.18 0.01 11 1 -0.17 -0.04 0.15 0.11 -0.05 0.09 -0.07 0.21 0.04 12 6 0.03 0.11 0.08 -0.01 0.03 0.02 0.01 0.09 0.13 13 1 0.15 0.03 -0.20 -0.02 0.06 -0.08 0.05 0.05 0.13 14 1 0.08 0.26 0.21 -0.06 0.19 0.16 0.09 0.00 0.03 15 1 0.12 0.29 0.14 -0.02 0.06 -0.14 0.04 0.11 0.29 16 8 0.20 -0.06 0.01 -0.06 -0.01 -0.06 0.19 0.10 -0.10 17 8 0.02 -0.08 0.07 -0.06 0.06 -0.03 -0.15 0.16 -0.05 18 1 0.01 -0.07 0.05 -0.02 0.03 0.02 -0.15 0.14 0.01 19 8 -0.20 -0.08 -0.03 -0.07 0.02 -0.02 0.09 -0.06 -0.09 20 8 -0.03 -0.05 -0.10 -0.03 -0.03 -0.02 -0.10 -0.09 -0.05 16 17 18 A A A Frequencies -- 569.7765 845.6054 866.1725 Red. masses -- 4.5762 2.4120 2.0745 Frc consts -- 0.8753 1.0162 0.9170 IR Inten -- 5.4339 5.5928 1.4743 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.15 -0.06 -0.04 -0.17 0.20 0.04 0.30 -0.43 2 6 -0.02 0.09 -0.06 0.01 -0.07 0.04 -0.02 0.14 -0.06 3 1 0.06 0.22 -0.13 -0.06 0.01 0.02 0.07 -0.18 0.06 4 1 0.02 0.00 0.11 -0.04 0.02 0.04 0.06 0.00 -0.20 5 6 -0.13 0.01 -0.07 0.01 -0.01 -0.05 -0.01 0.03 0.11 6 1 -0.25 0.08 -0.08 -0.14 0.02 -0.04 0.08 -0.13 0.16 7 6 0.02 -0.07 -0.01 0.11 0.02 -0.11 -0.04 -0.15 0.03 8 1 0.14 -0.11 -0.07 0.18 0.32 0.19 -0.21 -0.29 -0.10 9 1 -0.15 0.02 -0.05 0.20 -0.33 0.07 0.03 0.05 -0.07 10 6 0.19 0.04 0.12 0.11 0.08 -0.06 0.03 0.08 -0.06 11 1 0.36 0.17 0.19 -0.12 -0.05 -0.12 0.05 -0.10 -0.21 12 6 0.02 0.13 0.18 0.05 0.09 0.06 0.01 0.08 0.03 13 1 -0.05 0.20 0.16 -0.12 0.19 0.55 -0.03 0.08 0.41 14 1 -0.07 0.28 0.34 -0.13 -0.13 -0.08 -0.02 -0.20 -0.21 15 1 -0.02 0.12 -0.05 -0.08 -0.17 -0.06 -0.04 -0.10 0.16 16 8 -0.12 -0.01 0.07 -0.07 0.01 0.04 0.06 -0.02 -0.06 17 8 0.07 -0.07 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.03 18 1 0.02 -0.04 -0.02 0.01 0.02 -0.03 0.00 -0.03 0.05 19 8 0.15 0.02 -0.17 -0.14 -0.10 0.05 -0.04 -0.06 0.02 20 8 -0.17 -0.15 -0.06 0.02 0.01 -0.03 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 901.9578 919.3799 936.3951 Red. masses -- 1.6086 2.0445 1.9656 Frc consts -- 0.7710 1.0182 1.0155 IR Inten -- 4.9056 4.1511 7.7429 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 -0.04 0.21 -0.04 -0.19 0.29 -0.15 -0.24 0.14 2 6 -0.01 -0.04 -0.04 0.05 -0.02 -0.05 0.11 0.07 -0.05 3 1 0.05 0.32 -0.19 -0.07 0.23 -0.12 -0.20 -0.04 0.04 4 1 -0.01 -0.05 0.26 -0.06 0.19 -0.02 -0.10 0.47 -0.46 5 6 0.01 -0.04 -0.03 0.08 -0.03 0.00 0.13 -0.05 0.05 6 1 0.10 0.22 -0.15 0.04 0.17 -0.07 0.04 -0.10 0.09 7 6 -0.03 0.05 0.13 0.08 -0.12 0.01 -0.13 -0.05 0.00 8 1 -0.10 -0.31 -0.23 0.06 -0.26 -0.13 -0.29 -0.01 0.06 9 1 -0.16 0.50 -0.09 0.20 0.04 -0.08 -0.26 -0.12 0.04 10 6 0.09 0.05 0.04 -0.12 -0.02 -0.07 0.05 0.02 0.03 11 1 0.16 -0.09 -0.09 -0.01 -0.15 -0.21 0.02 0.10 0.11 12 6 0.03 -0.01 -0.08 -0.08 0.08 0.07 0.04 -0.04 -0.03 13 1 -0.01 0.00 0.13 0.12 -0.10 0.04 -0.07 0.06 -0.03 14 1 0.01 -0.17 -0.22 0.15 -0.12 -0.15 -0.08 0.07 0.10 15 1 -0.02 -0.13 -0.07 0.04 0.17 0.57 -0.02 -0.09 -0.29 16 8 -0.01 0.01 0.03 -0.08 0.01 0.06 -0.07 0.00 0.08 17 8 0.00 0.01 -0.01 0.00 0.03 -0.04 -0.01 0.05 -0.05 18 1 -0.01 0.02 -0.03 -0.01 0.03 -0.04 0.01 0.04 -0.05 19 8 -0.05 -0.05 0.01 0.05 0.04 -0.01 0.00 -0.02 0.00 20 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1025.7860 1028.4308 1073.5871 Red. masses -- 4.4409 1.4139 2.6086 Frc consts -- 2.7532 0.8811 1.7715 IR Inten -- 2.3020 1.9947 19.7235 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.35 0.26 -0.07 -0.01 -0.14 0.04 0.17 -0.19 2 6 0.11 -0.06 0.06 0.02 0.03 0.06 -0.04 0.05 -0.04 3 1 -0.18 -0.17 0.15 -0.07 -0.28 0.19 0.08 0.01 -0.04 4 1 -0.06 0.25 -0.24 0.00 0.06 -0.23 0.03 -0.07 -0.01 5 6 0.03 0.03 -0.06 -0.04 0.00 -0.06 0.05 -0.14 0.01 6 1 -0.01 -0.02 -0.03 -0.18 -0.25 0.07 -0.03 -0.26 0.08 7 6 -0.06 -0.02 0.01 0.01 0.04 0.01 0.15 -0.04 -0.01 8 1 0.21 -0.03 -0.03 0.41 0.06 -0.02 -0.02 -0.01 0.03 9 1 -0.33 0.02 0.01 -0.40 0.05 0.03 0.05 -0.06 0.00 10 6 0.02 -0.03 0.04 0.03 -0.01 0.07 0.07 0.19 0.05 11 1 0.15 -0.16 -0.12 0.20 -0.18 -0.12 -0.03 0.35 0.21 12 6 -0.01 0.03 -0.03 -0.05 0.03 -0.06 -0.11 -0.08 -0.05 13 1 0.04 -0.03 0.10 0.10 -0.11 0.01 0.12 -0.23 -0.55 14 1 0.06 -0.14 -0.19 0.13 -0.19 -0.29 0.21 0.08 0.01 15 1 -0.01 -0.03 0.16 0.01 0.03 0.29 0.09 0.27 0.16 16 8 -0.10 0.24 -0.23 0.02 -0.05 0.06 -0.08 0.06 0.00 17 8 0.05 -0.17 0.23 -0.01 0.03 -0.05 0.01 -0.02 0.03 18 1 -0.12 0.00 -0.08 0.01 0.00 0.02 -0.04 0.03 -0.06 19 8 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.07 -0.06 0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1134.6095 1172.9117 1182.3979 Red. masses -- 2.9132 2.0556 2.1305 Frc consts -- 2.2096 1.6661 1.7549 IR Inten -- 23.5687 24.1955 17.5858 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.18 0.23 0.05 0.09 -0.03 0.09 0.27 -0.21 2 6 0.04 -0.08 0.07 -0.04 -0.01 0.01 -0.11 0.01 0.06 3 1 -0.09 -0.09 0.11 0.09 0.01 -0.02 0.24 -0.18 0.08 4 1 -0.04 0.07 0.06 0.02 -0.12 0.12 0.11 -0.38 0.18 5 6 -0.04 0.27 -0.01 0.07 0.03 0.01 0.21 0.03 -0.07 6 1 -0.05 0.60 -0.16 0.13 0.10 -0.03 0.31 0.24 -0.17 7 6 -0.05 -0.18 -0.04 -0.10 0.06 -0.05 -0.02 -0.06 -0.05 8 1 0.05 -0.13 0.00 -0.36 0.16 0.07 -0.05 0.00 0.01 9 1 -0.12 -0.15 -0.05 -0.22 -0.07 0.03 -0.32 -0.20 0.03 10 6 0.04 0.15 0.03 0.17 -0.08 -0.11 -0.06 -0.02 0.08 11 1 0.11 0.30 0.15 0.30 -0.31 -0.34 -0.13 0.04 0.15 12 6 -0.05 -0.04 -0.04 -0.09 -0.01 0.09 0.03 0.04 -0.05 13 1 0.04 -0.10 -0.26 0.09 -0.13 -0.18 0.00 0.03 0.15 14 1 0.12 0.02 -0.03 0.18 0.17 0.19 -0.05 -0.14 -0.18 15 1 0.05 0.15 0.05 0.06 0.26 0.30 -0.05 -0.14 -0.03 16 8 0.06 -0.08 -0.02 -0.01 0.00 0.01 -0.08 0.02 0.05 17 8 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.04 -0.05 0.09 0.01 0.02 -0.04 -0.02 0.08 -0.15 19 8 -0.02 -0.05 0.00 -0.04 -0.02 -0.01 0.03 0.03 0.00 20 8 0.00 0.01 0.01 0.02 0.02 0.04 -0.01 -0.01 -0.02 28 29 30 A A A Frequencies -- 1199.0504 1271.6486 1278.1937 Red. masses -- 2.1706 1.8419 3.5485 Frc consts -- 1.8387 1.7549 3.4158 IR Inten -- 3.3738 5.6758 6.8510 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.02 0.19 -0.10 -0.08 -0.07 0.08 0.05 0.08 2 6 -0.02 -0.04 -0.11 0.03 0.03 0.05 -0.02 -0.03 -0.04 3 1 0.02 0.39 -0.29 -0.07 -0.15 0.14 0.05 0.11 -0.10 4 1 -0.06 0.05 0.23 0.03 0.03 -0.15 -0.03 0.00 0.12 5 6 0.00 0.02 0.19 -0.06 -0.03 -0.07 0.04 0.04 0.06 6 1 -0.05 -0.08 0.24 0.02 0.19 -0.19 -0.14 -0.11 0.16 7 6 -0.03 0.02 -0.12 0.00 0.03 0.00 0.04 -0.02 0.00 8 1 -0.03 0.26 0.15 -0.61 -0.01 0.03 0.32 -0.01 -0.03 9 1 -0.06 -0.28 0.05 0.48 0.00 -0.01 -0.62 0.01 0.03 10 6 0.04 -0.05 0.14 0.08 -0.06 0.05 -0.03 0.06 -0.09 11 1 0.02 0.00 0.20 -0.08 0.09 0.22 0.14 -0.10 -0.27 12 6 -0.04 0.06 -0.08 -0.05 0.04 -0.03 0.01 -0.07 0.05 13 1 0.11 -0.10 0.08 0.12 -0.12 0.01 -0.10 0.06 -0.14 14 1 0.08 -0.22 -0.35 0.11 -0.08 -0.17 -0.04 0.12 0.22 15 1 -0.03 -0.05 0.21 -0.03 0.00 0.17 0.05 0.08 -0.13 16 8 0.03 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.05 0.09 0.01 0.00 -0.01 0.01 -0.02 0.03 19 8 0.02 0.02 0.00 0.02 0.05 0.12 0.04 0.08 0.27 20 8 -0.01 -0.01 -0.02 -0.02 -0.04 -0.12 -0.04 -0.08 -0.24 31 32 33 A A A Frequencies -- 1313.3276 1364.9769 1369.2733 Red. masses -- 1.2529 1.2432 1.3408 Frc consts -- 1.2732 1.3647 1.4812 IR Inten -- 6.9605 7.6429 8.6652 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.04 -0.03 0.04 0.11 -0.14 0.02 -0.03 0.14 2 6 -0.01 -0.01 0.00 -0.01 0.01 0.03 -0.01 -0.02 -0.03 3 1 0.03 0.04 -0.03 0.06 0.04 0.01 0.00 -0.06 0.00 4 1 -0.02 0.01 0.00 -0.03 0.07 -0.17 -0.01 -0.02 0.13 5 6 0.01 -0.01 -0.02 0.04 -0.09 0.04 0.01 0.07 -0.04 6 1 0.41 -0.16 -0.01 -0.45 0.51 -0.15 -0.13 -0.38 0.17 7 6 -0.13 0.00 -0.02 0.01 0.04 -0.01 0.04 0.01 0.04 8 1 0.44 0.07 -0.01 0.00 0.04 -0.01 -0.20 -0.08 -0.02 9 1 0.49 -0.02 -0.05 -0.04 -0.04 0.03 -0.19 0.06 0.02 10 6 -0.02 0.02 0.00 -0.06 -0.02 -0.01 -0.01 -0.08 -0.09 11 1 0.53 0.20 0.03 0.52 0.20 0.05 0.26 0.53 0.39 12 6 -0.01 0.01 0.00 0.02 0.00 -0.01 0.00 0.03 -0.04 13 1 0.02 -0.01 -0.04 -0.06 0.06 0.07 -0.02 0.03 0.23 14 1 0.01 -0.03 -0.04 -0.07 0.01 0.01 -0.04 0.09 0.04 15 1 -0.02 -0.02 -0.01 0.03 0.01 0.07 0.02 0.00 0.23 16 8 0.00 0.01 0.02 0.00 0.01 -0.03 -0.01 -0.01 0.01 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 18 1 -0.03 0.06 -0.09 0.06 -0.14 0.24 -0.03 0.08 -0.14 19 8 0.00 -0.02 0.04 -0.01 -0.02 0.01 -0.01 -0.02 0.01 20 8 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.01 0.01 34 35 36 A A A Frequencies -- 1394.7819 1403.8928 1415.1878 Red. masses -- 1.2913 1.1797 1.3656 Frc consts -- 1.4801 1.3699 1.6114 IR Inten -- 11.7343 49.0309 22.2928 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.03 0.10 0.05 0.10 -0.27 -0.06 -0.07 -0.05 2 6 0.00 -0.01 -0.01 0.02 -0.04 0.04 0.03 0.01 0.00 3 1 0.01 -0.06 0.01 -0.07 0.26 -0.07 -0.16 -0.02 0.04 4 1 0.00 -0.03 0.08 -0.09 0.18 -0.19 0.00 0.06 0.05 5 6 0.02 0.05 -0.03 -0.04 -0.03 0.04 -0.11 -0.02 0.02 6 1 -0.29 -0.20 0.11 0.07 0.21 -0.08 0.72 0.05 -0.13 7 6 0.05 0.01 -0.02 0.02 0.00 -0.01 0.11 0.01 -0.05 8 1 -0.42 0.00 0.02 0.06 0.05 0.03 -0.26 0.04 0.02 9 1 0.18 -0.07 0.01 -0.15 0.02 -0.01 -0.36 -0.11 0.04 10 6 -0.08 0.05 0.09 0.01 -0.01 -0.02 -0.05 0.00 0.00 11 1 0.47 -0.25 -0.30 -0.06 0.04 0.05 0.32 0.04 -0.05 12 6 0.03 -0.01 0.02 0.00 0.00 -0.01 0.02 0.01 0.01 13 1 -0.02 0.04 -0.19 -0.02 0.01 0.05 0.01 0.01 -0.06 14 1 -0.08 -0.13 -0.06 -0.01 0.03 0.02 -0.08 -0.03 0.00 15 1 -0.02 -0.06 -0.17 0.02 0.02 0.06 -0.04 -0.09 -0.03 16 8 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.00 0.02 0.02 17 8 0.01 0.01 0.02 0.01 0.02 0.04 0.00 -0.01 -0.01 18 1 -0.06 0.18 -0.31 -0.18 0.40 -0.68 0.05 -0.10 0.16 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1427.1233 1432.1612 1492.7228 Red. masses -- 1.3578 1.3848 1.0501 Frc consts -- 1.6293 1.6735 1.3786 IR Inten -- 10.9584 13.2515 2.7375 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.21 0.31 -0.12 -0.14 0.21 0.31 0.25 0.30 2 6 0.01 0.09 -0.07 0.01 0.07 -0.05 -0.02 -0.02 -0.01 3 1 -0.02 -0.37 0.14 -0.04 -0.27 0.10 0.28 -0.24 0.04 4 1 0.17 -0.23 0.23 0.11 -0.15 0.19 -0.17 0.28 -0.09 5 6 -0.02 -0.05 0.05 -0.01 -0.04 0.04 -0.02 -0.01 0.00 6 1 0.05 0.21 -0.08 -0.10 0.21 -0.05 0.03 0.04 -0.03 7 6 -0.01 0.01 -0.02 -0.01 0.02 0.01 0.02 0.01 0.00 8 1 0.11 0.05 0.02 0.17 -0.03 -0.06 -0.02 -0.05 -0.06 9 1 0.04 -0.03 -0.01 -0.12 -0.03 0.04 -0.02 -0.07 0.04 10 6 -0.01 0.02 0.03 0.02 -0.04 -0.07 -0.02 0.01 0.00 11 1 0.06 -0.08 -0.07 -0.03 0.19 0.14 0.02 -0.02 -0.04 12 6 0.00 -0.05 -0.08 -0.01 0.06 0.10 -0.03 0.01 0.00 13 1 -0.15 0.06 0.33 0.17 -0.07 -0.39 0.27 -0.28 0.24 14 1 0.01 0.27 0.21 0.04 -0.33 -0.27 0.35 0.20 0.08 15 1 0.13 0.15 0.24 -0.15 -0.14 -0.32 -0.12 -0.15 -0.24 16 8 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.06 0.13 -0.22 -0.06 0.12 -0.19 -0.01 0.02 -0.03 19 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.6435 1497.6837 1505.4051 Red. masses -- 1.0664 1.0487 1.0519 Frc consts -- 1.4035 1.3860 1.4045 IR Inten -- 0.2545 6.7695 5.2116 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.20 -0.29 -0.23 -0.28 0.17 0.19 -0.14 2 6 -0.02 0.01 0.00 0.02 0.01 0.02 0.02 -0.01 -0.02 3 1 0.30 -0.01 -0.04 -0.24 0.25 -0.05 -0.38 -0.17 0.12 4 1 0.04 -0.09 -0.23 0.16 -0.27 0.06 -0.13 0.26 0.41 5 6 -0.01 0.00 0.01 0.03 0.01 0.01 0.02 -0.01 -0.01 6 1 0.01 0.01 0.00 -0.10 -0.02 0.05 -0.07 0.04 -0.02 7 6 0.01 -0.06 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 8 1 -0.01 0.32 0.37 0.01 0.02 0.02 0.05 -0.05 -0.06 9 1 -0.04 0.43 -0.24 -0.01 0.02 -0.01 0.05 -0.06 0.03 10 6 0.00 0.01 0.00 -0.03 0.02 0.00 0.02 0.02 0.00 11 1 0.01 0.00 -0.02 0.09 0.00 -0.05 -0.06 -0.05 -0.04 12 6 0.02 0.02 -0.01 -0.02 0.02 -0.01 0.02 0.02 -0.02 13 1 0.16 -0.10 -0.17 0.33 -0.32 0.21 0.16 -0.11 -0.15 14 1 -0.29 0.06 0.11 0.26 0.25 0.14 -0.35 0.11 0.16 15 1 -0.10 -0.32 0.20 -0.16 -0.26 -0.17 -0.10 -0.35 0.28 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 0.01 -0.01 0.01 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 43 44 45 A A A Frequencies -- 1518.0044 3048.1736 3059.9514 Red. masses -- 1.0692 1.0828 1.0432 Frc consts -- 1.4517 5.9278 5.7551 IR Inten -- 10.6988 14.0414 14.1666 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.13 -0.13 0.02 -0.01 0.00 0.32 -0.31 -0.09 2 6 0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.02 -0.03 3 1 -0.31 -0.12 0.09 -0.02 -0.05 -0.10 0.08 0.22 0.50 4 1 -0.08 0.17 0.32 -0.01 0.00 0.00 -0.36 -0.19 -0.01 5 6 0.02 -0.01 -0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 6 1 -0.03 0.01 -0.02 0.12 0.38 0.87 -0.01 -0.02 -0.05 7 6 0.00 -0.05 -0.01 0.00 0.01 0.01 0.00 0.04 0.00 8 1 -0.03 0.31 0.36 0.00 -0.03 0.03 0.03 -0.28 0.29 9 1 -0.01 0.42 -0.23 -0.01 -0.09 -0.18 -0.02 -0.16 -0.34 10 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 0.02 0.02 0.00 -0.01 0.01 -0.01 0.05 -0.06 12 6 -0.02 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 1 -0.09 0.06 0.13 -0.07 -0.07 -0.01 -0.04 -0.04 0.00 14 1 0.28 -0.07 -0.12 -0.01 0.05 -0.05 -0.01 0.04 -0.04 15 1 0.06 0.23 -0.23 0.05 -0.02 -0.01 0.05 -0.02 -0.01 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 0.02 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 -- 3061.1579 3062.1070 3092.6918 Red. masses -- 1.0517 1.0371 1.0869 Frc consts -- 5.8063 5.7293 6.1252 IR Inten -- 3.4701 14.2467 5.6463 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.21 -0.06 -0.07 0.06 0.02 -0.02 0.02 0.01 2 6 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 3 1 0.05 0.14 0.31 -0.01 -0.04 -0.09 0.01 0.03 0.07 4 1 -0.25 -0.13 -0.01 0.08 0.04 0.00 -0.03 -0.02 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.02 0.06 0.13 -0.02 -0.06 -0.13 -0.01 -0.02 -0.04 7 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 8 1 -0.04 0.42 -0.42 0.00 -0.04 0.04 -0.01 0.11 -0.11 9 1 0.03 0.23 0.49 0.00 -0.01 -0.02 -0.02 -0.12 -0.24 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 -0.06 11 1 0.01 -0.02 0.03 0.00 -0.01 0.02 0.16 -0.60 0.68 12 6 0.00 0.00 0.01 0.00 0.01 0.05 0.00 -0.01 0.01 13 1 -0.07 -0.07 -0.01 -0.35 -0.38 -0.03 0.07 0.07 0.00 14 1 -0.02 0.07 -0.08 -0.11 0.42 -0.46 -0.02 0.08 -0.09 15 1 0.08 -0.03 -0.01 0.48 -0.20 -0.06 -0.08 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 -- 3118.2815 3136.8840 3141.5031 Red. masses -- 1.1040 1.1017 1.1015 Frc consts -- 6.3248 6.3873 6.4048 IR Inten -- 13.8269 18.1823 18.0935 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.01 0.00 -0.51 0.47 0.12 0.08 -0.07 -0.02 2 6 0.00 0.00 0.00 0.02 -0.06 -0.06 0.00 0.01 0.01 3 1 0.00 -0.01 -0.02 0.11 0.25 0.60 -0.02 -0.04 -0.11 4 1 -0.04 -0.02 0.00 0.10 0.04 -0.01 -0.04 -0.02 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 0.04 0.10 0.01 0.04 0.09 0.00 -0.02 -0.04 7 6 -0.01 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.05 -0.47 0.46 0.00 -0.03 0.02 0.01 -0.04 0.04 9 1 0.04 0.30 0.59 0.00 0.02 0.04 0.00 0.02 0.03 10 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 11 1 0.05 -0.19 0.21 0.00 0.02 -0.02 0.03 -0.13 0.15 12 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.08 -0.03 13 1 0.05 0.05 0.00 -0.08 -0.08 -0.01 -0.46 -0.49 -0.05 14 1 -0.02 0.07 -0.07 0.02 -0.08 0.09 0.13 -0.43 0.49 15 1 -0.07 0.03 0.01 0.03 -0.01 0.00 0.11 -0.03 -0.02 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 -- 3146.7731 3148.6334 3837.1262 Red. masses -- 1.1028 1.1025 1.0684 Frc consts -- 6.4342 6.4396 9.2684 IR Inten -- 10.7330 18.4571 40.6863 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 0.01 0.28 -0.28 -0.08 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.09 -0.02 -0.02 0.00 0.00 0.00 3 1 -0.01 -0.02 -0.04 0.03 0.11 0.27 0.00 0.00 0.00 4 1 -0.12 -0.06 0.00 0.75 0.39 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 0.01 0.01 0.01 0.02 0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.05 0.06 0.01 -0.03 0.04 0.00 0.00 0.00 12 6 -0.09 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.30 0.35 0.03 0.04 0.04 0.00 0.00 0.00 0.00 14 1 0.04 -0.19 0.21 0.01 -0.04 0.05 0.00 0.00 0.00 15 1 0.74 -0.33 -0.11 0.11 -0.05 -0.02 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 0.01 0.06 0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 -0.89 -0.42 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 -- 755.092722170.699172260.25271 X 0.99971 -0.00969 -0.02222 Y 0.00888 0.99930 -0.03628 Z 0.02256 0.03607 0.99909 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11471 0.03990 0.03832 Rotational constants (GHZ): 2.39009 0.83141 0.79847 Zero-point vibrational energy 436242.2 (Joules/Mol) 104.26439 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.25 117.36 135.25 192.31 264.05 (Kelvin) 309.92 318.25 361.79 377.42 465.74 515.42 559.16 638.43 740.62 759.80 819.78 1216.64 1246.23 1297.71 1322.78 1347.26 1475.88 1479.68 1544.65 1632.45 1687.56 1701.20 1725.16 1829.62 1839.03 1889.58 1963.89 1970.08 2006.78 2019.89 2036.14 2053.31 2060.56 2147.69 2150.46 2154.83 2165.94 2184.07 4385.64 4402.58 4404.32 4405.68 4449.69 4486.51 4513.27 4519.92 4527.50 4530.18 5520.76 Zero-point correction= 0.166156 (Hartree/Particle) Thermal correction to Energy= 0.177116 Thermal correction to Enthalpy= 0.178060 Thermal correction to Gibbs Free Energy= 0.128647 Sum of electronic and zero-point Energies= -497.698923 Sum of electronic and thermal Energies= -497.687963 Sum of electronic and thermal Enthalpies= -497.687019 Sum of electronic and thermal Free Energies= -497.736432 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.142 38.349 103.998 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.695 Vibrational 109.364 32.387 32.312 Vibration 1 0.595 1.979 5.010 Vibration 2 0.600 1.962 3.853 Vibration 3 0.603 1.953 3.575 Vibration 4 0.613 1.920 2.893 Vibration 5 0.631 1.862 2.292 Vibration 6 0.645 1.818 1.997 Vibration 7 0.648 1.809 1.949 Vibration 8 0.663 1.760 1.720 Vibration 9 0.670 1.742 1.646 Vibration 10 0.708 1.628 1.291 Vibration 11 0.733 1.558 1.130 Vibration 12 0.757 1.494 1.005 Vibration 13 0.803 1.375 0.815 Vibration 14 0.870 1.217 0.622 Vibration 15 0.883 1.188 0.591 Vibration 16 0.926 1.097 0.505 Q Log10(Q) Ln(Q) Total Bot 0.670817D-59 -59.173396 -136.251779 Total V=0 0.178995D+18 17.252841 39.726135 Vib (Bot) 0.788999D-73 -73.102924 -168.325702 Vib (Bot) 1 0.456013D+01 0.658977 1.517351 Vib (Bot) 2 0.252422D+01 0.402127 0.925932 Vib (Bot) 3 0.218568D+01 0.339587 0.781929 Vib (Bot) 4 0.152378D+01 0.182923 0.421196 Vib (Bot) 5 0.109307D+01 0.038648 0.088990 Vib (Bot) 6 0.920026D+00 -0.036200 -0.083353 Vib (Bot) 7 0.893809D+00 -0.048755 -0.112263 Vib (Bot) 8 0.775629D+00 -0.110346 -0.254081 Vib (Bot) 9 0.739598D+00 -0.131004 -0.301648 Vib (Bot) 10 0.579424D+00 -0.237003 -0.545720 Vib (Bot) 11 0.512253D+00 -0.290515 -0.668936 Vib (Bot) 12 0.462405D+00 -0.334977 -0.771314 Vib (Bot) 13 0.388428D+00 -0.410690 -0.945648 Vib (Bot) 14 0.315077D+00 -0.501583 -1.154938 Vib (Bot) 15 0.303387D+00 -0.518003 -1.192745 Vib (Bot) 16 0.270175D+00 -0.568355 -1.308685 Vib (V=0) 0.210530D+04 3.323313 7.652212 Vib (V=0) 1 0.508746D+01 0.706501 1.626779 Vib (V=0) 2 0.307326D+01 0.487600 1.122740 Vib (V=0) 3 0.274215D+01 0.438090 1.008741 Vib (V=0) 4 0.210372D+01 0.322988 0.743706 Vib (V=0) 5 0.170200D+01 0.230959 0.531803 Vib (V=0) 6 0.154711D+01 0.189522 0.436391 Vib (V=0) 7 0.152416D+01 0.183029 0.421440 Vib (V=0) 8 0.142282D+01 0.153151 0.352642 Vib (V=0) 9 0.139275D+01 0.143874 0.331281 Vib (V=0) 10 0.126533D+01 0.102204 0.235334 Vib (V=0) 11 0.121582D+01 0.084871 0.195422 Vib (V=0) 12 0.118104D+01 0.072265 0.166397 Vib (V=0) 13 0.113315D+01 0.054287 0.124999 Vib (V=0) 14 0.109099D+01 0.037822 0.087089 Vib (V=0) 15 0.108485D+01 0.035368 0.081437 Vib (V=0) 16 0.106833D+01 0.028704 0.066093 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.689009D+06 5.838225 13.443010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000798 -0.000001043 0.000003122 2 6 -0.000004383 0.000002088 -0.000004452 3 1 -0.000001553 -0.000000346 0.000001887 4 1 0.000001468 0.000000463 0.000003108 5 6 0.000019049 -0.000017107 -0.000015097 6 1 -0.000003673 0.000007614 0.000004925 7 6 -0.000005178 0.000001261 -0.000003900 8 1 0.000004699 0.000002277 0.000002167 9 1 -0.000000935 0.000000930 0.000000711 10 6 -0.000005277 -0.000012321 0.000005017 11 1 0.000000056 0.000004140 0.000001156 12 6 -0.000002296 -0.000002758 -0.000000076 13 1 -0.000002553 0.000001039 0.000000623 14 1 0.000000848 0.000000804 -0.000000092 15 1 -0.000001269 0.000000898 0.000001013 16 8 -0.000005353 -0.000001937 0.000007240 17 8 0.000006150 0.000003902 0.000000560 18 1 0.000000804 0.000001193 0.000000813 19 8 -0.000004803 0.000035157 -0.000054187 20 8 0.000004998 -0.000026254 0.000045462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054187 RMS 0.000011900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052455 RMS 0.000006726 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 --- 0.00173 0.00220 0.00291 0.00396 0.00475 Eigenvalues --- 0.00764 0.01039 0.03422 0.03735 0.03909 Eigenvalues --- 0.04179 0.04373 0.04450 0.04565 0.04616 Eigenvalues --- 0.05421 0.05570 0.06900 0.06934 0.07141 Eigenvalues --- 0.11148 0.12400 0.12504 0.13024 0.13566 Eigenvalues --- 0.14332 0.14531 0.17980 0.18479 0.18895 Eigenvalues --- 0.19094 0.19698 0.22265 0.24408 0.27035 Eigenvalues --- 0.28924 0.30158 0.30473 0.31808 0.32973 Eigenvalues --- 0.33632 0.34104 0.34145 0.34211 0.34364 Eigenvalues --- 0.34435 0.34522 0.34650 0.34984 0.35042 Eigenvalues --- 0.35440 0.44274 0.52791 0.53790 Angle between quadratic step and forces= 77.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027540 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R2 2.06018 0.00000 0.00000 -0.00001 -0.00001 2.06017 R3 2.05633 0.00000 0.00000 0.00001 0.00001 2.05634 R4 2.86634 0.00000 0.00000 0.00002 0.00002 2.86636 R5 2.06661 0.00000 0.00000 0.00001 0.00001 2.06662 R6 2.88383 0.00001 0.00000 0.00003 0.00003 2.88386 R7 2.69149 0.00000 0.00000 -0.00005 -0.00005 2.69143 R8 2.06240 0.00000 0.00000 0.00000 0.00000 2.06239 R9 2.06264 0.00000 0.00000 0.00000 0.00000 2.06264 R10 2.87191 0.00001 0.00000 0.00002 0.00002 2.87193 R11 2.05980 0.00000 0.00000 0.00002 0.00002 2.05981 R12 2.85758 0.00000 0.00000 0.00000 0.00000 2.85758 R13 2.76141 0.00000 0.00000 0.00000 0.00000 2.76141 R14 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R15 2.05975 0.00000 0.00000 0.00000 0.00000 2.05975 R16 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R17 2.69242 0.00000 0.00000 -0.00001 -0.00001 2.69241 R18 1.81820 0.00000 0.00000 0.00000 0.00000 1.81820 R19 2.45576 -0.00005 0.00000 -0.00012 -0.00012 2.45564 A1 1.89181 0.00000 0.00000 0.00002 0.00002 1.89183 A2 1.88869 0.00000 0.00000 -0.00003 -0.00003 1.88866 A3 1.92625 0.00000 0.00000 -0.00004 -0.00004 1.92621 A4 1.89917 0.00000 0.00000 0.00003 0.00003 1.89919 A5 1.93390 0.00000 0.00000 0.00004 0.00004 1.93394 A6 1.92303 0.00000 0.00000 -0.00002 -0.00002 1.92301 A7 1.91819 0.00000 0.00000 -0.00010 -0.00010 1.91809 A8 1.98427 -0.00001 0.00000 -0.00005 -0.00005 1.98422 A9 1.82505 0.00000 0.00000 0.00003 0.00003 1.82508 A10 1.92493 0.00000 0.00000 0.00001 0.00001 1.92493 A11 1.87567 0.00000 0.00000 0.00005 0.00005 1.87572 A12 1.93059 0.00001 0.00000 0.00007 0.00007 1.93065 A13 1.90061 0.00000 0.00000 -0.00002 -0.00002 1.90059 A14 1.89580 0.00000 0.00000 -0.00001 -0.00001 1.89579 A15 1.99447 0.00000 0.00000 -0.00001 -0.00001 1.99446 A16 1.88917 0.00000 0.00000 0.00003 0.00003 1.88919 A17 1.88791 0.00000 0.00000 0.00005 0.00005 1.88796 A18 1.89342 0.00000 0.00000 -0.00003 -0.00003 1.89339 A19 1.93847 0.00000 0.00000 -0.00003 -0.00003 1.93844 A20 2.00376 0.00000 0.00000 0.00002 0.00002 2.00378 A21 1.89000 0.00000 0.00000 0.00005 0.00005 1.89005 A22 1.93985 0.00000 0.00000 -0.00003 -0.00003 1.93982 A23 1.83853 0.00000 0.00000 -0.00001 -0.00001 1.83852 A24 1.84234 0.00000 0.00000 0.00000 0.00000 1.84234 A25 1.91957 0.00000 0.00000 -0.00001 -0.00001 1.91956 A26 1.93546 0.00000 0.00000 0.00001 0.00001 1.93547 A27 1.93015 0.00000 0.00000 0.00001 0.00001 1.93016 A28 1.88973 0.00000 0.00000 0.00000 0.00000 1.88973 A29 1.88761 0.00000 0.00000 -0.00002 -0.00002 1.88758 A30 1.90017 0.00000 0.00000 0.00001 0.00001 1.90018 A31 1.88951 0.00001 0.00000 0.00003 0.00003 1.88954 A32 1.77218 0.00000 0.00000 0.00000 0.00000 1.77218 A33 1.95634 0.00002 0.00000 0.00009 0.00009 1.95643 D1 -1.00743 0.00000 0.00000 0.00043 0.00043 -1.00700 D2 1.15970 0.00000 0.00000 0.00032 0.00032 1.16002 D3 -3.01602 0.00000 0.00000 0.00040 0.00040 -3.01562 D4 -3.10308 0.00000 0.00000 0.00041 0.00041 -3.10267 D5 -0.93595 0.00000 0.00000 0.00030 0.00030 -0.93565 D6 1.17152 0.00000 0.00000 0.00037 0.00037 1.17189 D7 1.07736 0.00000 0.00000 0.00036 0.00036 1.07772 D8 -3.03869 0.00000 0.00000 0.00025 0.00025 -3.03844 D9 -0.93123 0.00000 0.00000 0.00033 0.00033 -0.93090 D10 3.10781 0.00000 0.00000 0.00009 0.00009 3.10790 D11 1.05398 0.00000 0.00000 0.00007 0.00007 1.05405 D12 -1.06248 0.00000 0.00000 0.00013 0.00013 -1.06235 D13 -1.01189 -0.00001 0.00000 -0.00007 -0.00007 -1.01197 D14 -3.06572 -0.00001 0.00000 -0.00009 -0.00009 -3.06582 D15 1.10100 0.00000 0.00000 -0.00003 -0.00003 1.10097 D16 1.06070 0.00000 0.00000 0.00003 0.00003 1.06073 D17 -0.99313 0.00000 0.00000 0.00002 0.00002 -0.99312 D18 -3.10959 0.00000 0.00000 0.00008 0.00008 -3.10952 D19 2.92569 0.00000 0.00000 -0.00016 -0.00016 2.92553 D20 0.88752 0.00000 0.00000 -0.00009 -0.00009 0.88743 D21 -1.21473 -0.00001 0.00000 -0.00016 -0.00016 -1.21489 D22 1.14214 0.00000 0.00000 -0.00042 -0.00042 1.14172 D23 -1.07704 0.00000 0.00000 -0.00037 -0.00037 -1.07741 D24 -3.13031 0.00000 0.00000 -0.00042 -0.00042 -3.13073 D25 -3.02114 0.00000 0.00000 -0.00042 -0.00042 -3.02156 D26 1.04286 0.00000 0.00000 -0.00037 -0.00037 1.04250 D27 -1.01040 0.00000 0.00000 -0.00042 -0.00042 -1.01082 D28 -0.97563 0.00000 0.00000 -0.00038 -0.00038 -0.97601 D29 3.08837 0.00000 0.00000 -0.00033 -0.00033 3.08804 D30 1.03510 0.00000 0.00000 -0.00038 -0.00038 1.03473 D31 1.17746 0.00000 0.00000 0.00009 0.00009 1.17755 D32 -0.91226 0.00000 0.00000 0.00009 0.00009 -0.91217 D33 -3.02201 0.00000 0.00000 0.00006 0.00006 -3.02195 D34 -1.04102 0.00000 0.00000 0.00014 0.00014 -1.04088 D35 -3.13073 0.00000 0.00000 0.00014 0.00014 -3.13059 D36 1.04270 0.00000 0.00000 0.00011 0.00011 1.04281 D37 -3.02564 0.00000 0.00000 0.00016 0.00016 -3.02548 D38 1.16782 0.00000 0.00000 0.00016 0.00016 1.16799 D39 -0.94193 0.00000 0.00000 0.00013 0.00013 -0.94180 D40 -1.26460 0.00000 0.00000 0.00037 0.00037 -1.26423 D41 0.81053 0.00000 0.00000 0.00035 0.00035 0.81088 D42 2.86457 0.00000 0.00000 0.00031 0.00031 2.86489 D43 1.98501 0.00000 0.00000 -0.00004 -0.00004 1.98497 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-1.262155D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0882 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5168 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0936 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5261 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4243 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0914 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0915 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5198 -DE/DX = 0.0 ! ! R11 R(10,11) 1.09 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5122 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4613 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R15 R(12,14) 1.09 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0885 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4248 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 108.3929 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.2138 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.3659 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.8142 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.804 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1815 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9041 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6901 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5679 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.2903 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.4679 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.6145 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.8967 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.6214 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.275 -DE/DX = 0.0 ! ! A16 A(8,7,9) 108.2412 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.1691 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.485 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.0661 -DE/DX = 0.0 ! ! A20 A(7,10,12) 114.8069 -DE/DX = 0.0 ! ! A21 A(7,10,19) 108.2891 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.145 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.3401 -DE/DX = 0.0 ! ! A24 A(12,10,19) 105.5583 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.9834 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8935 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.5893 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2738 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.1519 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.8716 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.2608 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.5384 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0901 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -57.7213 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 66.446 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -172.8051 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -177.7933 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -53.626 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 67.1229 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 61.7283 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -174.1044 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -53.3555 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 178.0646 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 60.3887 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -60.8755 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -57.9771 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -175.653 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 63.0828 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 60.7736 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -56.9023 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -178.1665 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 167.6294 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 50.851 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -69.5989 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 65.4398 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -61.7099 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -179.3535 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -173.0985 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 59.7518 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -57.8918 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -55.8997 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 176.9506 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 59.307 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 67.4636 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -52.2684 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -173.1483 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -59.6458 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -179.3779 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.7422 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.3567 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.9113 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -53.9686 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -72.4562 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 46.4397 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 164.128 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 19:56:01 2017.