Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224546/Gau-10838.inp" -scrdir="/scratch/7224546/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10848. 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-r019.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 -2.10964 -1.66091 -1.78001 6 -2.40469 -1.00581 -0.95212 1 -2.86948 -0.10937 -1.37563 1 -3.14808 -1.53674 -0.34725 6 -1.18555 -0.64983 -0.10434 1 -0.73767 -1.56623 0.30196 6 -0.123 0.14197 -0.87882 1 -0.54971 1.10424 -1.18339 1 0.12892 -0.40187 -1.79902 6 1.15605 0.40765 -0.0918 1 0.93174 0.74194 0.9244 6 2.12834 1.35242 -0.78362 1 1.68625 2.35306 -0.84987 1 2.36039 1.0069 -1.7979 1 3.05905 1.42383 -0.2129 8 -1.54476 0.01661 1.1207 8 -2.12207 1.31991 0.78332 1 -2.98961 1.23427 1.21651 8 1.79904 -0.9191 0.05882 8 2.71915 -0.92586 1.00807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0962 estimate D2E/DX2 ! ! R2 R(2,3) 1.095 estimate D2E/DX2 ! ! R3 R(2,4) 1.0956 estimate D2E/DX2 ! ! R4 R(2,5) 1.527 estimate D2E/DX2 ! ! R5 R(5,6) 1.0979 estimate D2E/DX2 ! ! R6 R(5,7) 1.5349 estimate D2E/DX2 ! ! R7 R(5,16) 1.4401 estimate D2E/DX2 ! ! R8 R(7,8) 1.0958 estimate D2E/DX2 ! ! R9 R(7,9) 1.0982 estimate D2E/DX2 ! ! R10 R(7,10) 1.5251 estimate D2E/DX2 ! ! R11 R(10,11) 1.093 estimate D2E/DX2 ! ! R12 R(10,12) 1.522 estimate D2E/DX2 ! ! R13 R(10,19) 1.482 estimate D2E/DX2 ! ! R14 R(12,13) 1.096 estimate D2E/DX2 ! ! R15 R(12,14) 1.0964 estimate D2E/DX2 ! ! R16 R(12,15) 1.0941 estimate D2E/DX2 ! ! R17 R(16,17) 1.4648 estimate D2E/DX2 ! ! R18 R(17,18) 0.9734 estimate D2E/DX2 ! ! R19 R(19,20) 1.322 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.144 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0586 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.1041 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.7992 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2701 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.3753 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.6675 estimate D2E/DX2 ! ! A8 A(2,5,7) 113.1304 estimate D2E/DX2 ! ! A9 A(2,5,16) 112.3971 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.5667 estimate D2E/DX2 ! ! A11 A(6,5,16) 99.9744 estimate D2E/DX2 ! ! A12 A(7,5,16) 111.2958 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.8856 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.0355 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.2089 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.9359 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.4833 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.0441 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.1579 estimate D2E/DX2 ! ! A20 A(7,10,12) 114.1619 estimate D2E/DX2 ! ! A21 A(7,10,19) 105.0909 estimate D2E/DX2 ! ! A22 A(11,10,12) 111.336 estimate D2E/DX2 ! ! A23 A(11,10,19) 105.5662 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.9498 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.666 estimate D2E/DX2 ! ! A26 A(10,12,14) 111.1058 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.2932 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.4939 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3662 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.8511 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.3081 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.8159 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.3034 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -59.8005 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 62.8433 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -170.0579 estimate D2E/DX2 ! ! D4 D(3,2,5,6) -179.6907 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -57.0469 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 70.0518 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 59.414 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -177.9422 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -50.8435 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 63.5446 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -52.7966 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -175.0439 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -173.7556 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 69.9033 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -52.3441 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -64.1319 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 179.5269 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 57.2796 estimate D2E/DX2 ! ! D19 D(2,5,16,17) -66.1583 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 177.6047 estimate D2E/DX2 ! ! D21 D(7,5,16,17) 61.9139 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -45.0022 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -171.9599 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 68.7255 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 76.6312 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -50.3265 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -169.6411 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -167.2448 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 65.7975 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -53.5171 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 66.0922 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -53.8428 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -174.6394 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -60.7733 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 179.2917 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 58.4951 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -176.7956 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 63.2694 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -57.5272 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -163.0638 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -45.4713 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 74.1971 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 122.7867 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 -2.109636 -1.660907 -1.780006 2 6 0 -2.404690 -1.005810 -0.952124 3 1 0 -2.869476 -0.109366 -1.375633 4 1 0 -3.148081 -1.536743 -0.347245 5 6 0 -1.185552 -0.649827 -0.104344 6 1 0 -0.737665 -1.566232 0.301963 7 6 0 -0.122997 0.141966 -0.878823 8 1 0 -0.549707 1.104242 -1.183395 9 1 0 0.128921 -0.401872 -1.799020 10 6 0 1.156053 0.407647 -0.091795 11 1 0 0.931742 0.741942 0.924398 12 6 0 2.128342 1.352421 -0.783618 13 1 0 1.686249 2.353058 -0.849865 14 1 0 2.360389 1.006898 -1.797899 15 1 0 3.059049 1.423828 -0.212899 16 8 0 -1.544756 0.016612 1.120697 17 8 0 -2.122074 1.319906 0.783324 18 1 0 -2.989609 1.234274 1.216510 19 8 0 1.799039 -0.919098 0.058819 20 8 0 2.719151 -0.925857 1.008074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096174 0.000000 3 H 1.774304 1.094988 0.000000 4 H 1.773863 1.095627 1.781182 0.000000 5 C 2.164268 1.527008 2.178044 2.167289 0.000000 6 H 2.495168 2.160042 3.079189 2.496487 1.097946 7 C 2.830056 2.555168 2.802345 3.500253 1.534854 8 H 3.230383 2.819001 2.625096 3.798091 2.155321 9 H 2.568398 2.738824 3.042236 3.759564 2.158992 10 C 4.218258 3.926438 4.256809 4.729850 2.569343 11 H 4.726253 4.208058 4.523729 4.842978 2.734642 12 C 5.294657 5.112536 5.240753 6.031445 3.930942 13 H 5.602305 5.294170 5.205247 6.225265 4.221417 14 H 5.205634 5.241403 5.364312 6.238409 4.264571 15 H 6.219865 6.025117 6.232980 6.878335 4.725301 16 O 3.398123 2.466054 2.828854 2.671782 1.440102 17 O 3.931420 2.915580 2.694907 3.239031 2.354756 18 H 4.258584 3.172236 2.922158 3.185746 2.923887 19 O 4.382841 4.324449 4.950591 5.002037 3.001152 20 O 5.624133 5.486576 6.130373 6.052643 4.069444 6 7 8 9 10 6 H 0.000000 7 C 2.165644 0.000000 8 H 3.061543 1.095820 0.000000 9 H 2.553593 1.098173 1.762926 0.000000 10 C 2.763587 1.525113 2.141600 2.150567 0.000000 11 H 2.915821 2.173488 2.601681 3.061019 1.093031 12 C 4.232141 2.557888 2.719074 2.847151 1.522026 13 H 4.750042 2.857120 2.582689 3.303908 2.154159 14 H 4.541845 2.785680 2.975861 2.638955 2.172629 15 H 4.860101 3.494573 3.750616 3.799291 2.160714 16 O 1.956302 2.456663 2.735306 3.391323 2.986204 17 O 3.236988 2.854222 2.527218 3.834058 3.513427 18 H 3.708164 3.714973 3.424847 4.636337 4.425097 19 O 2.629214 2.387311 3.339702 2.551153 1.482015 20 O 3.585840 3.574693 4.428236 3.855338 2.330498 11 12 13 14 15 11 H 0.000000 12 C 2.172983 0.000000 13 H 2.512565 1.095951 0.000000 14 H 3.085796 1.096357 1.779151 0.000000 15 H 2.506760 1.094091 1.775887 1.781623 0.000000 16 O 2.587987 4.347695 4.447638 4.974839 4.995373 17 O 3.111227 4.530166 4.270601 5.182004 5.277054 18 H 3.962917 5.496171 5.233090 6.144985 6.218151 19 O 2.064094 2.444982 3.397857 2.733492 2.674090 20 O 2.446096 2.958000 3.907698 3.426038 2.669705 16 17 18 19 20 16 O 0.000000 17 O 1.464818 0.000000 18 H 1.891952 0.973447 0.000000 19 O 3.630992 4.573092 5.376654 0.000000 20 O 4.368276 5.341481 6.107336 1.322020 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 2.109636 -1.660907 1.780006 2 6 0 2.404690 -1.005810 0.952124 3 1 0 2.869476 -0.109366 1.375633 4 1 0 3.148081 -1.536743 0.347245 5 6 0 1.185552 -0.649827 0.104344 6 1 0 0.737665 -1.566232 -0.301963 7 6 0 0.122997 0.141966 0.878823 8 1 0 0.549707 1.104242 1.183395 9 1 0 -0.128921 -0.401872 1.799020 10 6 0 -1.156053 0.407647 0.091795 11 1 0 -0.931742 0.741942 -0.924398 12 6 0 -2.128342 1.352421 0.783618 13 1 0 -1.686249 2.353058 0.849865 14 1 0 -2.360389 1.006898 1.797899 15 1 0 -3.059049 1.423828 0.212899 16 8 0 1.544756 0.016612 -1.120697 17 8 0 2.122074 1.319906 -0.783324 18 1 0 2.989609 1.234274 -1.216510 19 8 0 -1.799039 -0.919098 -0.058819 20 8 0 -2.719151 -0.925857 -1.008074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4598333 0.8727269 0.8359113 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 492.6430998811 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 = 492.6314474090 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.77D-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) = -497.864914722 A.U. after 19 cycles NFock= 19 Conv=0.60D-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 -- -19.36566 -19.32059 -19.31947 -19.31775 -10.35634 Alpha occ. eigenvalues -- -10.35589 -10.30200 -10.29003 -10.28887 -1.28602 Alpha occ. eigenvalues -- -1.22439 -1.02836 -0.98560 -0.88451 -0.85343 Alpha occ. eigenvalues -- -0.80130 -0.71016 -0.69331 -0.62587 -0.61100 Alpha occ. eigenvalues -- -0.59458 -0.57890 -0.56815 -0.54545 -0.53454 Alpha occ. eigenvalues -- -0.50509 -0.49886 -0.48857 -0.48047 -0.47447 Alpha occ. eigenvalues -- -0.45273 -0.44176 -0.42962 -0.40391 -0.36515 Alpha occ. eigenvalues -- -0.36260 -0.35875 Alpha virt. eigenvalues -- 0.02544 0.03467 0.03689 0.04282 0.05249 Alpha virt. eigenvalues -- 0.05543 0.05707 0.06506 0.06961 0.07890 Alpha virt. eigenvalues -- 0.08005 0.08313 0.10274 0.10686 0.11293 Alpha virt. eigenvalues -- 0.11607 0.12107 0.12514 0.12855 0.13320 Alpha virt. eigenvalues -- 0.13373 0.13548 0.14571 0.14751 0.15294 Alpha virt. eigenvalues -- 0.15841 0.15898 0.16544 0.16820 0.16981 Alpha virt. eigenvalues -- 0.18508 0.19212 0.19681 0.19785 0.20248 Alpha virt. eigenvalues -- 0.20582 0.21506 0.21731 0.21855 0.22122 Alpha virt. eigenvalues -- 0.23027 0.24215 0.24514 0.24866 0.25566 Alpha virt. eigenvalues -- 0.25828 0.26762 0.27227 0.27251 0.28213 Alpha virt. eigenvalues -- 0.28400 0.28740 0.29040 0.29471 0.29889 Alpha virt. eigenvalues -- 0.30836 0.31884 0.32161 0.32461 0.32600 Alpha virt. eigenvalues -- 0.33485 0.33894 0.34598 0.34921 0.35415 Alpha virt. eigenvalues -- 0.35673 0.36609 0.36843 0.37329 0.37604 Alpha virt. eigenvalues -- 0.38403 0.38692 0.39047 0.39272 0.39731 Alpha virt. eigenvalues -- 0.40065 0.40327 0.41022 0.41349 0.42082 Alpha virt. eigenvalues -- 0.42479 0.42652 0.43816 0.44071 0.44406 Alpha virt. eigenvalues -- 0.44712 0.45078 0.45485 0.46311 0.47140 Alpha virt. eigenvalues -- 0.47395 0.47478 0.48345 0.48472 0.49492 Alpha virt. eigenvalues -- 0.50288 0.51133 0.51412 0.51752 0.51889 Alpha virt. eigenvalues -- 0.52333 0.53240 0.53812 0.54076 0.54934 Alpha virt. eigenvalues -- 0.55425 0.55922 0.57131 0.57802 0.58369 Alpha virt. eigenvalues -- 0.58625 0.59357 0.59884 0.60334 0.60844 Alpha virt. eigenvalues -- 0.62064 0.63039 0.63685 0.64004 0.64976 Alpha virt. eigenvalues -- 0.65804 0.66864 0.67555 0.68856 0.69609 Alpha virt. eigenvalues -- 0.69970 0.71463 0.71722 0.73226 0.73767 Alpha virt. eigenvalues -- 0.74243 0.74634 0.74793 0.75090 0.75671 Alpha virt. eigenvalues -- 0.76380 0.77324 0.77811 0.78562 0.79078 Alpha virt. eigenvalues -- 0.79571 0.80568 0.81217 0.81527 0.81858 Alpha virt. eigenvalues -- 0.82288 0.82621 0.83933 0.84950 0.85286 Alpha virt. eigenvalues -- 0.85839 0.86475 0.87103 0.87773 0.88533 Alpha virt. eigenvalues -- 0.89093 0.89715 0.90314 0.90773 0.91315 Alpha virt. eigenvalues -- 0.92413 0.92674 0.93049 0.93633 0.94048 Alpha virt. eigenvalues -- 0.94922 0.95769 0.95967 0.97343 0.97450 Alpha virt. eigenvalues -- 0.97873 0.98722 0.99678 1.00139 1.00338 Alpha virt. eigenvalues -- 1.01347 1.01657 1.03063 1.03605 1.04318 Alpha virt. eigenvalues -- 1.04618 1.05284 1.05786 1.06290 1.06527 Alpha virt. eigenvalues -- 1.07644 1.07892 1.08448 1.09283 1.09992 Alpha virt. eigenvalues -- 1.10713 1.11393 1.12065 1.13037 1.13118 Alpha virt. eigenvalues -- 1.13872 1.14563 1.15806 1.16903 1.17260 Alpha virt. eigenvalues -- 1.17664 1.18134 1.18938 1.19573 1.20145 Alpha virt. eigenvalues -- 1.21556 1.22126 1.23127 1.24337 1.24691 Alpha virt. eigenvalues -- 1.25589 1.26676 1.28267 1.28575 1.29126 Alpha virt. eigenvalues -- 1.29575 1.30359 1.31756 1.32670 1.33187 Alpha virt. eigenvalues -- 1.34202 1.35079 1.35715 1.36059 1.36271 Alpha virt. eigenvalues -- 1.37680 1.38434 1.39476 1.40549 1.41132 Alpha virt. eigenvalues -- 1.42272 1.42806 1.43804 1.44253 1.45719 Alpha virt. eigenvalues -- 1.46475 1.46900 1.48050 1.48094 1.48461 Alpha virt. eigenvalues -- 1.49810 1.51267 1.51682 1.53195 1.53640 Alpha virt. eigenvalues -- 1.54047 1.54980 1.55555 1.56123 1.56753 Alpha virt. eigenvalues -- 1.57716 1.58694 1.59338 1.60191 1.60577 Alpha virt. eigenvalues -- 1.60775 1.61399 1.61820 1.63121 1.63794 Alpha virt. eigenvalues -- 1.65284 1.65566 1.66565 1.67034 1.67591 Alpha virt. eigenvalues -- 1.68405 1.69559 1.70673 1.71475 1.71981 Alpha virt. eigenvalues -- 1.73121 1.73311 1.74452 1.75512 1.75612 Alpha virt. eigenvalues -- 1.76592 1.77317 1.77597 1.79090 1.79452 Alpha virt. eigenvalues -- 1.80737 1.81187 1.81855 1.82810 1.83258 Alpha virt. eigenvalues -- 1.85401 1.85889 1.86967 1.88499 1.89349 Alpha virt. eigenvalues -- 1.89483 1.90560 1.90939 1.92834 1.93131 Alpha virt. eigenvalues -- 1.95063 1.95734 1.96969 1.97936 1.98666 Alpha virt. eigenvalues -- 1.99563 2.01033 2.02510 2.03161 2.04122 Alpha virt. eigenvalues -- 2.04844 2.06498 2.06641 2.07938 2.08437 Alpha virt. eigenvalues -- 2.08809 2.10115 2.11125 2.12281 2.12996 Alpha virt. eigenvalues -- 2.14107 2.14885 2.15040 2.15991 2.17270 Alpha virt. eigenvalues -- 2.18871 2.20289 2.20896 2.22648 2.22731 Alpha virt. eigenvalues -- 2.23436 2.24510 2.25704 2.26173 2.28292 Alpha virt. eigenvalues -- 2.30028 2.30608 2.31741 2.33548 2.35031 Alpha virt. eigenvalues -- 2.35593 2.37477 2.38950 2.40481 2.42263 Alpha virt. eigenvalues -- 2.43159 2.43586 2.44268 2.44895 2.45665 Alpha virt. eigenvalues -- 2.47698 2.50304 2.52155 2.52707 2.53544 Alpha virt. eigenvalues -- 2.54981 2.55802 2.58844 2.61100 2.63758 Alpha virt. eigenvalues -- 2.64657 2.66192 2.67144 2.68376 2.72138 Alpha virt. eigenvalues -- 2.73152 2.73959 2.76630 2.77873 2.78460 Alpha virt. eigenvalues -- 2.81278 2.82260 2.82814 2.86121 2.87819 Alpha virt. eigenvalues -- 2.89390 2.90051 2.91918 2.96116 2.97891 Alpha virt. eigenvalues -- 3.00320 3.00764 3.01918 3.05184 3.07779 Alpha virt. eigenvalues -- 3.09396 3.11643 3.13260 3.16740 3.17916 Alpha virt. eigenvalues -- 3.19898 3.21821 3.22089 3.25316 3.27221 Alpha virt. eigenvalues -- 3.27638 3.29868 3.31416 3.31943 3.34515 Alpha virt. eigenvalues -- 3.37146 3.38771 3.39729 3.40603 3.41791 Alpha virt. eigenvalues -- 3.43606 3.43998 3.45128 3.46208 3.47413 Alpha virt. eigenvalues -- 3.47994 3.48128 3.49293 3.51439 3.53052 Alpha virt. eigenvalues -- 3.54036 3.55685 3.57296 3.58774 3.59000 Alpha virt. eigenvalues -- 3.61031 3.62870 3.63732 3.64788 3.66140 Alpha virt. eigenvalues -- 3.66387 3.67823 3.70451 3.70893 3.71120 Alpha virt. eigenvalues -- 3.72617 3.74281 3.75320 3.78662 3.79808 Alpha virt. eigenvalues -- 3.79902 3.81858 3.83371 3.83755 3.86858 Alpha virt. eigenvalues -- 3.88147 3.90412 3.90657 3.92014 3.93537 Alpha virt. eigenvalues -- 3.93987 3.95684 3.96398 3.97118 3.98775 Alpha virt. eigenvalues -- 4.00064 4.01295 4.02339 4.03480 4.05855 Alpha virt. eigenvalues -- 4.05963 4.07696 4.09249 4.10346 4.10829 Alpha virt. eigenvalues -- 4.12028 4.12586 4.14766 4.16278 4.17686 Alpha virt. eigenvalues -- 4.18413 4.20267 4.21049 4.22823 4.23304 Alpha virt. eigenvalues -- 4.26136 4.28959 4.29887 4.32189 4.32915 Alpha virt. eigenvalues -- 4.34189 4.36633 4.39098 4.40521 4.41785 Alpha virt. eigenvalues -- 4.42269 4.44067 4.45200 4.46910 4.48144 Alpha virt. eigenvalues -- 4.49415 4.49856 4.50351 4.51824 4.53543 Alpha virt. eigenvalues -- 4.54606 4.56436 4.58082 4.59997 4.61081 Alpha virt. eigenvalues -- 4.62077 4.62768 4.63067 4.66704 4.67848 Alpha virt. eigenvalues -- 4.71257 4.71592 4.73123 4.75609 4.78274 Alpha virt. eigenvalues -- 4.79439 4.80914 4.82651 4.83424 4.87418 Alpha virt. eigenvalues -- 4.90344 4.92403 4.92970 4.94619 4.96595 Alpha virt. eigenvalues -- 4.98145 4.99330 5.00095 5.00846 5.01868 Alpha virt. eigenvalues -- 5.04694 5.05180 5.06462 5.07936 5.12161 Alpha virt. eigenvalues -- 5.13152 5.13802 5.15351 5.16874 5.17897 Alpha virt. eigenvalues -- 5.19665 5.20035 5.21206 5.22862 5.23884 Alpha virt. eigenvalues -- 5.27901 5.29442 5.30054 5.31285 5.35429 Alpha virt. eigenvalues -- 5.37994 5.39068 5.40051 5.41853 5.44723 Alpha virt. eigenvalues -- 5.48009 5.50201 5.51016 5.53833 5.56242 Alpha virt. eigenvalues -- 5.58397 5.59683 5.62288 5.64043 5.70223 Alpha virt. eigenvalues -- 5.76128 5.77634 5.81932 5.83747 5.84857 Alpha virt. eigenvalues -- 5.86591 5.88804 5.90519 5.91597 5.94948 Alpha virt. eigenvalues -- 5.95533 5.99952 6.04543 6.07649 6.09048 Alpha virt. eigenvalues -- 6.16131 6.20958 6.22103 6.23554 6.25739 Alpha virt. eigenvalues -- 6.29765 6.31969 6.35049 6.36954 6.41428 Alpha virt. eigenvalues -- 6.42329 6.43790 6.48513 6.50314 6.53662 Alpha virt. eigenvalues -- 6.54155 6.56085 6.59719 6.59989 6.63537 Alpha virt. eigenvalues -- 6.64369 6.68807 6.71100 6.71430 6.74043 Alpha virt. eigenvalues -- 6.77407 6.77672 6.80680 6.82782 6.87715 Alpha virt. eigenvalues -- 6.89105 6.94454 6.95652 6.97399 6.98675 Alpha virt. eigenvalues -- 7.01865 7.05449 7.10303 7.11798 7.14497 Alpha virt. eigenvalues -- 7.15077 7.20786 7.22225 7.26650 7.32312 Alpha virt. eigenvalues -- 7.36749 7.45113 7.48709 7.51329 7.69015 Alpha virt. eigenvalues -- 7.79163 7.83688 7.92672 8.10468 8.29098 Alpha virt. eigenvalues -- 8.31059 13.21963 14.77098 14.84953 15.33590 Alpha virt. eigenvalues -- 17.08801 17.41922 17.55212 18.00158 18.99915 Beta occ. eigenvalues -- -19.35692 -19.32059 -19.31774 -19.30246 -10.35667 Beta occ. eigenvalues -- -10.35588 -10.30199 -10.28980 -10.28887 -1.25730 Beta occ. eigenvalues -- -1.22436 -1.02801 -0.96018 -0.87527 -0.84475 Beta occ. eigenvalues -- -0.80054 -0.70729 -0.68965 -0.62263 -0.60108 Beta occ. eigenvalues -- -0.58214 -0.57140 -0.54820 -0.54098 -0.51560 Beta occ. eigenvalues -- -0.50250 -0.49261 -0.48343 -0.47444 -0.47062 Beta occ. eigenvalues -- -0.44171 -0.43268 -0.42662 -0.40268 -0.35901 Beta occ. eigenvalues -- -0.34519 Beta virt. eigenvalues -- -0.02966 0.02547 0.03492 0.03688 0.04317 Beta virt. eigenvalues -- 0.05255 0.05573 0.05734 0.06528 0.07026 Beta virt. eigenvalues -- 0.07903 0.08042 0.08354 0.10288 0.10699 Beta virt. eigenvalues -- 0.11326 0.11698 0.12137 0.12561 0.12887 Beta virt. eigenvalues -- 0.13383 0.13390 0.13823 0.14628 0.14837 Beta virt. eigenvalues -- 0.15297 0.15893 0.15964 0.16578 0.16872 Beta virt. eigenvalues -- 0.17068 0.18564 0.19294 0.19725 0.19908 Beta virt. eigenvalues -- 0.20516 0.20792 0.21585 0.21834 0.21934 Beta virt. eigenvalues -- 0.22637 0.23363 0.24226 0.24566 0.24986 Beta virt. eigenvalues -- 0.25598 0.25861 0.26894 0.27311 0.27484 Beta virt. eigenvalues -- 0.28236 0.28487 0.28865 0.29148 0.29600 Beta virt. eigenvalues -- 0.29953 0.30910 0.31905 0.32162 0.32544 Beta virt. eigenvalues -- 0.32666 0.33531 0.33912 0.34626 0.34959 Beta virt. eigenvalues -- 0.35459 0.35733 0.36623 0.36851 0.37351 Beta virt. eigenvalues -- 0.37636 0.38453 0.38715 0.39094 0.39287 Beta virt. eigenvalues -- 0.39759 0.40114 0.40355 0.41063 0.41413 Beta virt. eigenvalues -- 0.42131 0.42512 0.42712 0.43868 0.44094 Beta virt. eigenvalues -- 0.44454 0.44752 0.45153 0.45523 0.46330 Beta virt. eigenvalues -- 0.47175 0.47413 0.47519 0.48371 0.48481 Beta virt. eigenvalues -- 0.49521 0.50309 0.51147 0.51430 0.51784 Beta virt. eigenvalues -- 0.51908 0.52367 0.53288 0.53843 0.54102 Beta virt. eigenvalues -- 0.54987 0.55496 0.55952 0.57155 0.57838 Beta virt. eigenvalues -- 0.58420 0.58678 0.59390 0.59938 0.60410 Beta virt. eigenvalues -- 0.60863 0.62090 0.63066 0.63780 0.64052 Beta virt. eigenvalues -- 0.65049 0.65834 0.66904 0.67592 0.68995 Beta virt. eigenvalues -- 0.69713 0.70074 0.71485 0.71850 0.73263 Beta virt. eigenvalues -- 0.73790 0.74267 0.74704 0.74850 0.75189 Beta virt. eigenvalues -- 0.75732 0.76441 0.77403 0.77923 0.78677 Beta virt. eigenvalues -- 0.79128 0.79883 0.80621 0.81298 0.81893 Beta virt. eigenvalues -- 0.81933 0.82360 0.82722 0.84086 0.85008 Beta virt. eigenvalues -- 0.85335 0.85898 0.86567 0.87320 0.87834 Beta virt. eigenvalues -- 0.88604 0.89199 0.89797 0.90353 0.90833 Beta virt. eigenvalues -- 0.91433 0.92477 0.92858 0.93103 0.93657 Beta virt. eigenvalues -- 0.94126 0.95011 0.95865 0.96033 0.97424 Beta virt. eigenvalues -- 0.97536 0.97957 0.98812 0.99768 1.00194 Beta virt. eigenvalues -- 1.00384 1.01372 1.01768 1.03103 1.03656 Beta virt. eigenvalues -- 1.04389 1.04631 1.05415 1.05821 1.06363 Beta virt. eigenvalues -- 1.06666 1.07760 1.07923 1.08493 1.09336 Beta virt. eigenvalues -- 1.10047 1.10732 1.11424 1.12197 1.13114 Beta virt. eigenvalues -- 1.13143 1.13894 1.14609 1.15900 1.16938 Beta virt. eigenvalues -- 1.17323 1.17694 1.18146 1.18967 1.19598 Beta virt. eigenvalues -- 1.20236 1.21583 1.22163 1.23193 1.24408 Beta virt. eigenvalues -- 1.24728 1.25602 1.26704 1.28316 1.28646 Beta virt. eigenvalues -- 1.29169 1.29640 1.30412 1.31796 1.32735 Beta virt. eigenvalues -- 1.33202 1.34238 1.35220 1.35757 1.36092 Beta virt. eigenvalues -- 1.36309 1.37826 1.38669 1.39581 1.40804 Beta virt. eigenvalues -- 1.41321 1.42424 1.43107 1.43825 1.44289 Beta virt. eigenvalues -- 1.45784 1.46547 1.47032 1.48095 1.48277 Beta virt. eigenvalues -- 1.48576 1.49879 1.51341 1.51775 1.53223 Beta virt. eigenvalues -- 1.53665 1.54098 1.55061 1.55675 1.56177 Beta virt. eigenvalues -- 1.56785 1.57751 1.58844 1.59421 1.60231 Beta virt. eigenvalues -- 1.60628 1.60796 1.61459 1.61859 1.63211 Beta virt. eigenvalues -- 1.63819 1.65332 1.65643 1.66700 1.67067 Beta virt. eigenvalues -- 1.67631 1.68463 1.69596 1.70726 1.71522 Beta virt. eigenvalues -- 1.72079 1.73181 1.73398 1.74527 1.75582 Beta virt. eigenvalues -- 1.75672 1.76679 1.77375 1.77707 1.79144 Beta virt. eigenvalues -- 1.79533 1.80820 1.81247 1.81986 1.82909 Beta virt. eigenvalues -- 1.83344 1.85460 1.85937 1.87068 1.88668 Beta virt. eigenvalues -- 1.89388 1.89604 1.90678 1.90979 1.92940 Beta virt. eigenvalues -- 1.93221 1.95109 1.95845 1.97121 1.98033 Beta virt. eigenvalues -- 1.98840 1.99716 2.01289 2.02634 2.03313 Beta virt. eigenvalues -- 2.04336 2.05351 2.06583 2.06871 2.08033 Beta virt. eigenvalues -- 2.08638 2.09127 2.10627 2.11307 2.12388 Beta virt. eigenvalues -- 2.13576 2.14498 2.15035 2.16038 2.16199 Beta virt. eigenvalues -- 2.17770 2.19051 2.20706 2.21349 2.23024 Beta virt. eigenvalues -- 2.23055 2.23736 2.24719 2.25925 2.27350 Beta virt. eigenvalues -- 2.28491 2.30178 2.30982 2.31930 2.33643 Beta virt. eigenvalues -- 2.35243 2.35759 2.37766 2.39240 2.40671 Beta virt. eigenvalues -- 2.42392 2.43242 2.44009 2.44538 2.45169 Beta virt. eigenvalues -- 2.46080 2.47874 2.50520 2.52356 2.52820 Beta virt. eigenvalues -- 2.53771 2.55250 2.56416 2.59005 2.61230 Beta virt. eigenvalues -- 2.63944 2.64794 2.66419 2.67471 2.68617 Beta virt. eigenvalues -- 2.72281 2.73390 2.74217 2.76907 2.78023 Beta virt. eigenvalues -- 2.78585 2.81584 2.82417 2.83026 2.86387 Beta virt. eigenvalues -- 2.88049 2.89567 2.90194 2.92114 2.96335 Beta virt. eigenvalues -- 2.97955 3.00502 3.01219 3.02037 3.05353 Beta virt. eigenvalues -- 3.08329 3.09435 3.11761 3.13305 3.17010 Beta virt. eigenvalues -- 3.18108 3.20251 3.21963 3.22250 3.25553 Beta virt. eigenvalues -- 3.27384 3.28122 3.30292 3.31609 3.32505 Beta virt. eigenvalues -- 3.34731 3.37272 3.38942 3.39830 3.40723 Beta virt. eigenvalues -- 3.41881 3.43658 3.44089 3.45191 3.46239 Beta virt. eigenvalues -- 3.47497 3.48071 3.48189 3.49358 3.51517 Beta virt. eigenvalues -- 3.53211 3.54130 3.55763 3.57378 3.58853 Beta virt. eigenvalues -- 3.59041 3.61083 3.62940 3.63813 3.64838 Beta virt. eigenvalues -- 3.66165 3.66443 3.67866 3.70468 3.70955 Beta virt. eigenvalues -- 3.71152 3.72639 3.74316 3.75395 3.78764 Beta virt. eigenvalues -- 3.79830 3.79940 3.81914 3.83422 3.83812 Beta virt. eigenvalues -- 3.86887 3.88256 3.90459 3.90689 3.92044 Beta virt. eigenvalues -- 3.93575 3.94071 3.95759 3.96432 3.97216 Beta virt. eigenvalues -- 3.98791 4.00152 4.01336 4.02416 4.03571 Beta virt. eigenvalues -- 4.05948 4.06097 4.07734 4.09332 4.10405 Beta virt. eigenvalues -- 4.10860 4.12152 4.12665 4.14859 4.16332 Beta virt. eigenvalues -- 4.17835 4.18524 4.20354 4.21168 4.22932 Beta virt. eigenvalues -- 4.23506 4.26316 4.29045 4.30319 4.32253 Beta virt. eigenvalues -- 4.33346 4.34497 4.37649 4.39177 4.40983 Beta virt. eigenvalues -- 4.42055 4.42358 4.44341 4.45242 4.46973 Beta virt. eigenvalues -- 4.48820 4.49775 4.50095 4.50696 4.52645 Beta virt. eigenvalues -- 4.53693 4.54733 4.56746 4.58153 4.60089 Beta virt. eigenvalues -- 4.61262 4.62252 4.62936 4.63531 4.66973 Beta virt. eigenvalues -- 4.68035 4.71383 4.72010 4.73575 4.75646 Beta virt. eigenvalues -- 4.78327 4.79640 4.81078 4.82999 4.83556 Beta virt. eigenvalues -- 4.87713 4.90457 4.92739 4.93186 4.94683 Beta virt. eigenvalues -- 4.96691 4.98180 4.99349 5.00211 5.00887 Beta virt. eigenvalues -- 5.01904 5.04768 5.05236 5.06487 5.08029 Beta virt. eigenvalues -- 5.12211 5.13193 5.13908 5.15391 5.16976 Beta virt. eigenvalues -- 5.17919 5.19716 5.20055 5.21263 5.22896 Beta virt. eigenvalues -- 5.23914 5.27951 5.29529 5.30085 5.31329 Beta virt. eigenvalues -- 5.35539 5.38047 5.39082 5.40098 5.41905 Beta virt. eigenvalues -- 5.44752 5.48046 5.50270 5.51034 5.53897 Beta virt. eigenvalues -- 5.56287 5.58442 5.59735 5.62376 5.64128 Beta virt. eigenvalues -- 5.70449 5.77129 5.77720 5.82020 5.83791 Beta virt. eigenvalues -- 5.84934 5.86903 5.88878 5.90806 5.91946 Beta virt. eigenvalues -- 5.95033 5.97171 6.00476 6.05364 6.08010 Beta virt. eigenvalues -- 6.09336 6.16271 6.23008 6.24646 6.25516 Beta virt. eigenvalues -- 6.29044 6.30174 6.32084 6.36013 6.37437 Beta virt. eigenvalues -- 6.41868 6.42827 6.45381 6.49447 6.51375 Beta virt. eigenvalues -- 6.54232 6.54508 6.56955 6.59896 6.61859 Beta virt. eigenvalues -- 6.64298 6.65607 6.69544 6.71566 6.72265 Beta virt. eigenvalues -- 6.74296 6.80401 6.82438 6.83191 6.83372 Beta virt. eigenvalues -- 6.87898 6.90195 6.94685 6.97129 6.97643 Beta virt. eigenvalues -- 7.01548 7.03773 7.06052 7.10441 7.13525 Beta virt. eigenvalues -- 7.16398 7.17248 7.21309 7.22837 7.29135 Beta virt. eigenvalues -- 7.32651 7.38399 7.47712 7.49173 7.51354 Beta virt. eigenvalues -- 7.69028 7.80163 7.83737 7.93887 8.10473 Beta virt. eigenvalues -- 8.29918 8.31240 13.24908 14.77445 14.85983 Beta virt. eigenvalues -- 15.33601 17.08810 17.41937 17.55202 18.00169 Beta virt. eigenvalues -- 18.99917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375200 0.425550 -0.010599 -0.002499 -0.011418 -0.002490 2 C 0.425550 6.419922 0.405174 0.423474 -0.302122 -0.173172 3 H -0.010599 0.405174 0.427489 -0.018936 -0.033571 0.000847 4 H -0.002499 0.423474 -0.018936 0.384927 -0.023162 -0.032180 5 C -0.011418 -0.302122 -0.033571 -0.023162 5.876784 0.206108 6 H -0.002490 -0.173172 0.000847 -0.032180 0.206108 0.668072 7 C 0.009288 0.154603 -0.031739 0.007748 -0.076048 -0.106818 8 H 0.004244 -0.035168 -0.027588 -0.003746 -0.068407 0.000755 9 H -0.011642 -0.082193 -0.010229 0.005665 0.038096 0.004948 10 C 0.000044 -0.044229 0.001190 0.000270 0.066207 0.001605 11 H -0.000996 -0.008995 0.000580 -0.000494 0.007635 0.009436 12 C -0.000033 -0.002002 0.002224 -0.000375 -0.013233 0.006473 13 H -0.000212 0.000864 0.000813 0.000085 0.002203 0.000276 14 H 0.000266 0.000299 -0.000166 -0.000027 0.002782 0.001279 15 H 0.000262 0.000946 -0.000011 -0.000043 -0.002041 -0.000877 16 O -0.005335 0.060917 0.007650 0.007160 -0.280389 -0.007458 17 O -0.001529 -0.021707 0.016763 -0.002887 -0.073487 0.006868 18 H 0.000743 0.007775 0.004379 -0.001839 -0.006624 0.002419 19 O 0.000377 0.006763 0.001215 -0.000212 0.004977 -0.036920 20 O -0.000015 -0.001357 0.000066 -0.000123 -0.001426 0.010645 7 8 9 10 11 12 1 H 0.009288 0.004244 -0.011642 0.000044 -0.000996 -0.000033 2 C 0.154603 -0.035168 -0.082193 -0.044229 -0.008995 -0.002002 3 H -0.031739 -0.027588 -0.010229 0.001190 0.000580 0.002224 4 H 0.007748 -0.003746 0.005665 0.000270 -0.000494 -0.000375 5 C -0.076048 -0.068407 0.038096 0.066207 0.007635 -0.013233 6 H -0.106818 0.000755 0.004948 0.001605 0.009436 0.006473 7 C 6.129262 0.405366 0.124218 -0.098467 -0.038762 0.012921 8 H 0.405366 0.567955 -0.085886 -0.008896 -0.020359 -0.015331 9 H 0.124218 -0.085886 0.816240 -0.119843 0.052584 -0.068774 10 C -0.098467 -0.008896 -0.119843 5.825301 0.295886 -0.205333 11 H -0.038762 -0.020359 0.052584 0.295886 0.558667 -0.134072 12 C 0.012921 -0.015331 -0.068774 -0.205333 -0.134072 6.231566 13 H 0.001691 -0.017078 0.006429 0.019400 0.012150 0.384805 14 H -0.026536 -0.002606 -0.030697 -0.030369 -0.020382 0.417126 15 H -0.000323 0.006658 -0.011433 -0.050339 -0.034548 0.434141 16 O 0.039846 0.019463 -0.021730 0.042838 -0.014509 0.002281 17 O -0.065984 -0.029815 0.021920 0.012908 0.014611 0.002833 18 H 0.018756 0.003634 -0.001754 -0.004729 -0.001000 -0.000712 19 O 0.038853 -0.001649 -0.011441 -0.049938 -0.053731 0.069706 20 O -0.013501 -0.003179 -0.001635 -0.150683 0.072407 0.017426 13 14 15 16 17 18 1 H -0.000212 0.000266 0.000262 -0.005335 -0.001529 0.000743 2 C 0.000864 0.000299 0.000946 0.060917 -0.021707 0.007775 3 H 0.000813 -0.000166 -0.000011 0.007650 0.016763 0.004379 4 H 0.000085 -0.000027 -0.000043 0.007160 -0.002887 -0.001839 5 C 0.002203 0.002782 -0.002041 -0.280389 -0.073487 -0.006624 6 H 0.000276 0.001279 -0.000877 -0.007458 0.006868 0.002419 7 C 0.001691 -0.026536 -0.000323 0.039846 -0.065984 0.018756 8 H -0.017078 -0.002606 0.006658 0.019463 -0.029815 0.003634 9 H 0.006429 -0.030697 -0.011433 -0.021730 0.021920 -0.001754 10 C 0.019400 -0.030369 -0.050339 0.042838 0.012908 -0.004729 11 H 0.012150 -0.020382 -0.034548 -0.014509 0.014611 -0.001000 12 C 0.384805 0.417126 0.434141 0.002281 0.002833 -0.000712 13 H 0.362551 -0.008696 -0.015543 -0.002255 0.002183 -0.000322 14 H -0.008696 0.432158 -0.012191 0.001099 0.000380 -0.000043 15 H -0.015543 -0.012191 0.394543 0.001082 -0.000239 0.000005 16 O -0.002255 0.001099 0.001082 8.788740 -0.115731 0.007296 17 O 0.002183 0.000380 -0.000239 -0.115731 8.387744 0.149675 18 H -0.000322 -0.000043 0.000005 0.007296 0.149675 0.670861 19 O -0.005252 0.026549 0.009947 -0.002914 -0.002331 0.000182 20 O -0.001277 0.009729 -0.008322 -0.002607 0.000347 0.000007 19 20 1 H 0.000377 -0.000015 2 C 0.006763 -0.001357 3 H 0.001215 0.000066 4 H -0.000212 -0.000123 5 C 0.004977 -0.001426 6 H -0.036920 0.010645 7 C 0.038853 -0.013501 8 H -0.001649 -0.003179 9 H -0.011441 -0.001635 10 C -0.049938 -0.150683 11 H -0.053731 0.072407 12 C 0.069706 0.017426 13 H -0.005252 -0.001277 14 H 0.026549 0.009729 15 H 0.009947 -0.008322 16 O -0.002914 -0.002607 17 O -0.002331 0.000347 18 H 0.000182 0.000007 19 O 8.490900 -0.248967 20 O -0.248967 8.713494 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000251 -0.002048 -0.000796 0.000496 0.000999 0.000637 2 C -0.002048 0.027491 0.007475 -0.001977 -0.012555 -0.012609 3 H -0.000796 0.007475 0.003871 -0.001012 -0.003359 -0.002356 4 H 0.000496 -0.001977 -0.001012 0.000423 0.000451 0.000706 5 C 0.000999 -0.012555 -0.003359 0.000451 0.019741 0.000972 6 H 0.000637 -0.012609 -0.002356 0.000706 0.000972 0.016540 7 C -0.000079 0.008753 0.000391 0.000268 -0.006149 -0.010981 8 H 0.000228 0.001381 -0.000316 0.000182 -0.001076 -0.000669 9 H -0.000190 -0.011213 -0.001469 -0.000184 0.003744 0.007802 10 C 0.000622 -0.006837 -0.002282 0.000463 -0.002679 0.004924 11 H -0.000015 -0.001024 -0.000086 -0.000015 -0.005071 0.002561 12 C -0.000034 0.000645 0.000012 0.000037 0.002458 -0.000740 13 H -0.000010 0.000124 0.000063 -0.000014 -0.000059 -0.000097 14 H 0.000008 0.000132 -0.000020 0.000013 -0.000388 -0.000120 15 H -0.000003 -0.000011 -0.000015 0.000012 0.000828 0.000091 16 O 0.000030 0.001613 0.000074 0.000137 0.000067 -0.001242 17 O 0.000101 -0.001096 -0.000615 0.000061 -0.001198 0.000707 18 H 0.000004 -0.000277 -0.000006 -0.000014 0.000221 0.000120 19 O -0.000305 0.002355 0.000535 -0.000078 0.002920 -0.007133 20 O 0.000051 -0.000639 -0.000084 -0.000026 -0.003749 0.002051 7 8 9 10 11 12 1 H -0.000079 0.000228 -0.000190 0.000622 -0.000015 -0.000034 2 C 0.008753 0.001381 -0.011213 -0.006837 -0.001024 0.000645 3 H 0.000391 -0.000316 -0.001469 -0.002282 -0.000086 0.000012 4 H 0.000268 0.000182 -0.000184 0.000463 -0.000015 0.000037 5 C -0.006149 -0.001076 0.003744 -0.002679 -0.005071 0.002458 6 H -0.010981 -0.000669 0.007802 0.004924 0.002561 -0.000740 7 C 0.042244 -0.002217 -0.013897 -0.024986 -0.002450 -0.001165 8 H -0.002217 -0.000422 0.004949 0.001783 0.003099 -0.006554 9 H -0.013897 0.004949 0.005470 -0.003221 -0.001434 0.010590 10 C -0.024986 0.001783 -0.003221 -0.028272 -0.003959 0.029408 11 H -0.002450 0.003099 -0.001434 -0.003959 -0.000733 0.016745 12 C -0.001165 -0.006554 0.010590 0.029408 0.016745 -0.018644 13 H 0.000242 0.000497 -0.001095 -0.009482 -0.003222 0.010741 14 H 0.002839 -0.000111 0.001820 0.007987 0.002593 -0.011742 15 H -0.002158 -0.001035 0.000875 0.012454 0.003786 -0.008892 16 O 0.001352 -0.000282 -0.000362 -0.001593 -0.000577 -0.000266 17 O 0.000430 -0.000338 0.000507 0.001435 0.000297 -0.000212 18 H -0.000235 0.000077 0.000020 0.000059 0.000013 0.000034 19 O 0.016407 0.001199 -0.004424 0.022042 -0.010013 -0.025154 20 O 0.000742 -0.000110 0.000280 -0.006236 0.003541 0.005863 13 14 15 16 17 18 1 H -0.000010 0.000008 -0.000003 0.000030 0.000101 0.000004 2 C 0.000124 0.000132 -0.000011 0.001613 -0.001096 -0.000277 3 H 0.000063 -0.000020 -0.000015 0.000074 -0.000615 -0.000006 4 H -0.000014 0.000013 0.000012 0.000137 0.000061 -0.000014 5 C -0.000059 -0.000388 0.000828 0.000067 -0.001198 0.000221 6 H -0.000097 -0.000120 0.000091 -0.001242 0.000707 0.000120 7 C 0.000242 0.002839 -0.002158 0.001352 0.000430 -0.000235 8 H 0.000497 -0.000111 -0.001035 -0.000282 -0.000338 0.000077 9 H -0.001095 0.001820 0.000875 -0.000362 0.000507 0.000020 10 C -0.009482 0.007987 0.012454 -0.001593 0.001435 0.000059 11 H -0.003222 0.002593 0.003786 -0.000577 0.000297 0.000013 12 C 0.010741 -0.011742 -0.008892 -0.000266 -0.000212 0.000034 13 H -0.002882 0.001841 0.003083 0.000076 -0.000049 0.000006 14 H 0.001841 -0.000291 -0.003008 -0.000055 -0.000016 0.000003 15 H 0.003083 -0.003008 -0.005334 -0.000036 0.000022 -0.000005 16 O 0.000076 -0.000055 -0.000036 0.000263 -0.000385 0.000097 17 O -0.000049 -0.000016 0.000022 -0.000385 0.000808 -0.000056 18 H 0.000006 0.000003 -0.000005 0.000097 -0.000056 -0.000002 19 O 0.001222 0.001299 -0.008655 0.001305 -0.000281 -0.000047 20 O 0.000342 -0.002486 0.004525 -0.000285 0.000101 0.000023 19 20 1 H -0.000305 0.000051 2 C 0.002355 -0.000639 3 H 0.000535 -0.000084 4 H -0.000078 -0.000026 5 C 0.002920 -0.003749 6 H -0.007133 0.002051 7 C 0.016407 0.000742 8 H 0.001199 -0.000110 9 H -0.004424 0.000280 10 C 0.022042 -0.006236 11 H -0.010013 0.003541 12 C -0.025154 0.005863 13 H 0.001222 0.000342 14 H 0.001299 -0.002486 15 H -0.008655 0.004525 16 O 0.001305 -0.000285 17 O -0.000281 0.000101 18 H -0.000047 0.000023 19 O 0.439752 -0.150218 20 O -0.150218 0.861421 Mulliken charges and spin densities: 1 2 1 H 0.230795 -0.000054 2 C -1.235342 -0.000319 3 H 0.264449 0.000006 4 H 0.257192 -0.000071 5 C 0.687138 -0.003881 6 H 0.440183 0.001164 7 C -0.484374 0.009352 8 H 0.311631 0.000264 9 H 0.387156 -0.001430 10 C 0.497177 -0.008370 11 H 0.303892 0.004038 12 C -1.141638 0.003130 13 H 0.257185 0.001329 14 H 0.240046 0.000299 15 H 0.288327 -0.003477 16 O -0.525445 -0.000071 17 O -0.302523 0.000222 18 H 0.151291 0.000034 19 O -0.236113 0.282729 20 O -0.391028 0.715106 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.482906 -0.000437 5 C 1.127321 -0.002717 7 C 0.214413 0.008186 10 C 0.801069 -0.004332 12 C -0.356080 0.001282 16 O -0.525445 -0.000071 17 O -0.151232 0.000256 19 O -0.236113 0.282729 20 O -0.391028 0.715106 Electronic spatial extent (au): = 1516.8348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8787 Y= 1.1324 Z= 1.9586 Tot= 3.6613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.3331 YY= -55.0344 ZZ= -55.1590 XY= -4.3896 XZ= -4.0521 YZ= -1.3030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1757 YY= -0.5255 ZZ= -0.6502 XY= -4.3896 XZ= -4.0521 YZ= -1.3030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 42.9176 YYY= -0.3067 ZZZ= -7.9050 XYY= 5.7516 XXY= 18.5392 XXZ= -5.6932 XZZ= 3.8832 YZZ= 0.8928 YYZ= -2.4845 XYZ= -1.6538 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1170.9747 YYYY= -355.6551 ZZZZ= -289.1776 XXXY= 31.2023 XXXZ= -70.7811 YYYX= 16.9611 YYYZ= 0.2015 ZZZX= -12.9169 ZZZY= -7.4778 XXYY= -264.6858 XXZZ= -247.3841 YYZZ= -106.0641 XXYZ= -22.5685 YYXZ= -7.6529 ZZXY= 13.8148 N-N= 4.926314474090D+02 E-N=-2.152187949431D+03 KE= 4.946877803384D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00632 -0.00225 -0.00211 2 C(13) 0.00001 0.01457 0.00520 0.00486 3 H(1) 0.00003 0.14485 0.05169 0.04832 4 H(1) 0.00001 0.04840 0.01727 0.01615 5 C(13) 0.00024 0.26594 0.09489 0.08871 6 H(1) 0.00010 0.42834 0.15284 0.14288 7 C(13) 0.00022 0.25131 0.08967 0.08383 8 H(1) -0.00037 -1.67299 -0.59696 -0.55805 9 H(1) -0.00016 -0.69394 -0.24762 -0.23147 10 C(13) -0.00951 -10.68736 -3.81352 -3.56492 11 H(1) 0.00262 11.71179 4.17906 3.90663 12 C(13) 0.00528 5.93136 2.11646 1.97849 13 H(1) -0.00009 -0.40230 -0.14355 -0.13419 14 H(1) -0.00018 -0.82617 -0.29480 -0.27558 15 H(1) -0.00028 -1.23459 -0.44053 -0.41182 16 O(17) 0.00068 -0.41425 -0.14781 -0.13818 17 O(17) 0.00000 0.00203 0.00072 0.00068 18 H(1) 0.00000 -0.01353 -0.00483 -0.00451 19 O(17) 0.04008 -24.29569 -8.66931 -8.10417 20 O(17) 0.03839 -23.26935 -8.30308 -7.76182 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001419 -0.001053 -0.000366 2 Atom 0.002072 -0.001299 -0.000774 3 Atom 0.001273 -0.000759 -0.000514 4 Atom 0.001578 -0.000814 -0.000764 5 Atom 0.005953 -0.002759 -0.003193 6 Atom 0.009092 -0.004265 -0.004826 7 Atom 0.003432 -0.003057 -0.000375 8 Atom 0.001392 -0.000415 -0.000977 9 Atom 0.001745 -0.004137 0.002392 10 Atom -0.000268 0.007880 -0.007612 11 Atom 0.001467 0.007772 -0.009239 12 Atom -0.000536 0.011154 -0.010619 13 Atom -0.002150 0.004663 -0.002513 14 Atom -0.004715 0.000622 0.004093 15 Atom -0.005666 0.010120 -0.004454 16 Atom 0.004370 -0.002126 -0.002243 17 Atom 0.001455 -0.000060 -0.001395 18 Atom 0.001146 -0.000424 -0.000722 19 Atom 0.354865 -0.597860 0.242996 20 Atom 0.679451 -1.166672 0.487221 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000448 0.001362 -0.000242 2 Atom -0.000038 0.001137 0.000016 3 Atom 0.000347 0.000797 0.000129 4 Atom -0.000291 0.000408 -0.000043 5 Atom 0.001662 0.002079 0.000619 6 Atom -0.002959 0.000905 0.000032 7 Atom 0.004404 0.006214 0.002587 8 Atom 0.002732 0.002160 0.001617 9 Atom 0.001526 0.006260 0.001815 10 Atom 0.008790 0.004963 0.006045 11 Atom 0.013300 -0.000838 -0.003075 12 Atom -0.013222 -0.002750 0.010425 13 Atom 0.001912 0.000642 0.002883 14 Atom -0.000477 -0.001097 0.006422 15 Atom -0.003734 0.000155 0.007152 16 Atom 0.000953 -0.001575 -0.000054 17 Atom 0.001546 -0.000150 -0.000232 18 Atom 0.000774 -0.000218 -0.000089 19 Atom -0.413617 -1.138648 0.435142 20 Atom -0.866024 -2.122063 0.821771 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0011 -0.604 -0.216 -0.202 0.1315 0.9882 0.0786 1 H(1) Bbb -0.0011 -0.588 -0.210 -0.196 -0.4763 -0.0066 0.8793 Bcc 0.0022 1.192 0.425 0.398 0.8694 -0.1530 0.4698 Baa -0.0013 -0.175 -0.062 -0.058 0.0749 0.9789 -0.1903 2 C(13) Bbb -0.0012 -0.156 -0.056 -0.052 -0.3222 0.2044 0.9244 Bcc 0.0025 0.332 0.118 0.111 0.9437 -0.0080 0.3307 Baa -0.0008 -0.438 -0.156 -0.146 -0.3688 0.6061 0.7047 3 H(1) Bbb -0.0008 -0.434 -0.155 -0.145 0.1054 0.7805 -0.6162 Bcc 0.0016 0.872 0.311 0.291 0.9235 0.1530 0.3517 Baa -0.0009 -0.454 -0.162 -0.151 0.1640 0.9376 -0.3066 4 H(1) Bbb -0.0008 -0.443 -0.158 -0.148 -0.1193 0.3273 0.9373 Bcc 0.0017 0.897 0.320 0.299 0.9792 -0.1171 0.1655 Baa -0.0037 -0.502 -0.179 -0.167 -0.1387 -0.3499 0.9264 5 C(13) Bbb -0.0030 -0.401 -0.143 -0.134 -0.2430 0.9189 0.3107 Bcc 0.0067 0.903 0.322 0.301 0.9600 0.1820 0.2125 Baa -0.0051 -2.723 -0.972 -0.908 -0.1888 -0.6931 0.6957 6 H(1) Bbb -0.0047 -2.490 -0.888 -0.831 0.1015 0.6909 0.7158 Bcc 0.0098 5.213 1.860 1.739 0.9767 -0.2058 0.0601 Baa -0.0055 -0.739 -0.264 -0.246 -0.6134 0.6813 0.3995 7 C(13) Bbb -0.0045 -0.604 -0.215 -0.201 -0.2253 -0.6358 0.7383 Bcc 0.0100 1.343 0.479 0.448 0.7569 0.3629 0.5435 Baa -0.0024 -1.281 -0.457 -0.427 -0.4585 0.8477 -0.2670 8 H(1) Bbb -0.0023 -1.204 -0.430 -0.402 -0.5077 -0.0032 0.8615 Bcc 0.0047 2.485 0.887 0.829 0.7294 0.5305 0.4318 Baa -0.0046 -2.464 -0.879 -0.822 0.1138 0.9324 -0.3430 9 H(1) Bbb -0.0042 -2.216 -0.791 -0.739 0.7282 -0.3131 -0.6097 Bcc 0.0088 4.680 1.670 1.561 0.6759 0.1804 0.7146 Baa -0.0103 -1.387 -0.495 -0.463 -0.3274 -0.1515 0.9327 10 C(13) Bbb -0.0057 -0.766 -0.273 -0.256 0.7873 -0.5895 0.1806 Bcc 0.0160 2.153 0.768 0.718 0.5225 0.7934 0.3123 Baa -0.0106 -5.638 -2.012 -1.881 -0.4488 0.4545 0.7694 11 H(1) Bbb -0.0080 -4.285 -1.529 -1.429 0.6502 -0.4246 0.6301 Bcc 0.0186 9.923 3.541 3.310 0.6131 0.7830 -0.1050 Baa -0.0154 -2.070 -0.738 -0.690 -0.2500 -0.4588 0.8526 12 C(13) Bbb -0.0075 -1.006 -0.359 -0.336 0.8320 0.3485 0.4316 Bcc 0.0229 3.076 1.098 1.026 -0.4952 0.8173 0.2946 Baa -0.0035 -1.883 -0.672 -0.628 0.0314 -0.3383 0.9405 13 H(1) Bbb -0.0026 -1.407 -0.502 -0.469 0.9713 -0.2115 -0.1085 Bcc 0.0062 3.290 1.174 1.097 0.2357 0.9170 0.3220 Baa -0.0049 -2.636 -0.941 -0.879 0.9107 -0.2764 0.3071 14 H(1) Bbb -0.0042 -2.224 -0.793 -0.742 0.4045 0.7472 -0.5272 Bcc 0.0091 4.860 1.734 1.621 -0.0837 0.6044 0.7923 Baa -0.0085 -4.511 -1.609 -1.505 -0.5665 -0.3928 0.7244 15 H(1) Bbb -0.0052 -2.770 -0.988 -0.924 0.8054 -0.0780 0.5876 Bcc 0.0136 7.280 2.598 2.428 -0.1743 0.9163 0.3606 Baa -0.0027 0.192 0.069 0.064 0.2501 -0.3558 0.9005 16 O(17) Bbb -0.0022 0.159 0.057 0.053 -0.0437 0.9250 0.3776 Bcc 0.0049 -0.351 -0.125 -0.117 0.9672 0.1338 -0.2157 Baa -0.0014 0.104 0.037 0.035 -0.0893 0.2608 0.9612 17 O(17) Bbb -0.0010 0.072 0.026 0.024 -0.5263 0.8070 -0.2679 Bcc 0.0024 -0.176 -0.063 -0.059 0.8456 0.5298 -0.0652 Baa -0.0007 -0.399 -0.142 -0.133 0.1382 -0.0592 0.9886 18 H(1) Bbb -0.0007 -0.395 -0.141 -0.132 -0.3667 0.9242 0.1066 Bcc 0.0015 0.794 0.283 0.265 0.9200 0.3772 -0.1060 Baa -0.8505 61.540 21.959 20.527 0.5995 -0.2981 0.7428 19 O(17) Bbb -0.7519 54.408 19.414 18.148 0.3943 0.9176 0.0500 Bcc 1.6024 -115.947 -41.373 -38.676 0.6965 -0.2630 -0.6676 Baa -1.5414 111.532 39.798 37.203 0.7085 0.1083 0.6973 20 O(17) Bbb -1.5045 108.868 38.847 36.314 0.1182 0.9560 -0.2685 Bcc 3.0459 -220.400 -78.644 -73.518 0.6957 -0.2727 -0.6646 --------------------------------------------------------------------------------- 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 -0.000485737 0.002565998 0.003138905 2 6 0.000755634 0.000193207 0.000453392 3 1 0.002067784 -0.002574893 0.001761447 4 1 0.003048186 0.002129927 -0.001903395 5 6 -0.000979857 0.002826216 0.004307382 6 1 -0.001133847 0.002809459 -0.001880594 7 6 -0.000022597 -0.000201340 0.000615374 8 1 0.001407083 -0.002979324 0.001217844 9 1 -0.000829386 0.001626894 0.003283400 10 6 0.003020708 -0.005290474 -0.000140415 11 1 0.000259715 -0.000562961 -0.002937013 12 6 -0.001109321 -0.000300601 0.000270380 13 1 0.001197742 -0.003868366 0.000413289 14 1 -0.001283933 0.000734917 0.003646869 15 1 -0.003500264 -0.000601502 -0.001638634 16 8 -0.004503098 0.011165016 -0.011219345 17 8 -0.003195440 -0.016202001 0.008468596 18 1 0.010340467 0.000458850 -0.005577263 19 8 0.009858640 0.006460382 0.012690742 20 8 -0.014912479 0.001610595 -0.014970959 ------------------------------------------------------------------- Cartesian Forces: Max 0.016202001 RMS 0.005344008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021136853 RMS 0.003907493 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 --- 0.00305 0.00409 0.00434 0.00437 0.00475 Eigenvalues --- 0.00607 0.01161 0.03413 0.03717 0.03907 Eigenvalues --- 0.04573 0.04819 0.05027 0.05553 0.05632 Eigenvalues --- 0.05701 0.05792 0.07764 0.07835 0.08575 Eigenvalues --- 0.12378 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16729 0.17565 Eigenvalues --- 0.19182 0.20403 0.21959 0.25000 0.25000 Eigenvalues --- 0.28980 0.29702 0.29879 0.30172 0.33885 Eigenvalues --- 0.33910 0.34088 0.34109 0.34134 0.34149 Eigenvalues --- 0.34170 0.34243 0.34340 0.34344 0.34465 Eigenvalues --- 0.36368 0.39571 0.52679 0.61431 RFO step: Lambda=-3.71639513D-03 EMin= 3.04894961D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03671254 RMS(Int)= 0.00142873 Iteration 2 RMS(Cart)= 0.00135683 RMS(Int)= 0.00001157 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07147 -0.00404 0.00000 -0.01170 -0.01170 2.05977 R2 2.06923 -0.00367 0.00000 -0.01059 -0.01059 2.05863 R3 2.07044 -0.00415 0.00000 -0.01202 -0.01202 2.05842 R4 2.88563 -0.00676 0.00000 -0.02246 -0.02246 2.86316 R5 2.07482 -0.00350 0.00000 -0.01022 -0.01022 2.06460 R6 2.90045 -0.00707 0.00000 -0.02408 -0.02408 2.87637 R7 2.72140 -0.00986 0.00000 -0.02469 -0.02469 2.69671 R8 2.07080 -0.00350 0.00000 -0.01015 -0.01015 2.06065 R9 2.07525 -0.00375 0.00000 -0.01094 -0.01094 2.06431 R10 2.88205 -0.00712 0.00000 -0.02353 -0.02353 2.85851 R11 2.06553 -0.00296 0.00000 -0.00849 -0.00849 2.05704 R12 2.87621 -0.00673 0.00000 -0.02203 -0.02203 2.85419 R13 2.80060 -0.00965 0.00000 -0.02780 -0.02780 2.77280 R14 2.07105 -0.00404 0.00000 -0.01171 -0.01171 2.05934 R15 2.07181 -0.00388 0.00000 -0.01125 -0.01125 2.06056 R16 2.06753 -0.00387 0.00000 -0.01115 -0.01115 2.05638 R17 2.76810 -0.01749 0.00000 -0.04760 -0.04760 2.72050 R18 1.83955 -0.01174 0.00000 -0.02213 -0.02213 1.81742 R19 2.49826 -0.02114 0.00000 -0.03420 -0.03420 2.46406 A1 1.88747 0.00066 0.00000 0.00318 0.00316 1.89063 A2 1.88598 0.00061 0.00000 0.00493 0.00493 1.89091 A3 1.92168 -0.00059 0.00000 -0.00344 -0.00345 1.91823 A4 1.89890 0.00060 0.00000 0.00336 0.00335 1.90225 A5 1.94203 -0.00089 0.00000 -0.00606 -0.00607 1.93596 A6 1.92641 -0.00032 0.00000 -0.00149 -0.00149 1.92492 A7 1.91406 0.00049 0.00000 0.00513 0.00514 1.91920 A8 1.97450 -0.00097 0.00000 -0.00865 -0.00868 1.96582 A9 1.96170 -0.00015 0.00000 -0.00429 -0.00435 1.95735 A10 1.91230 0.00011 0.00000 0.00184 0.00185 1.91415 A11 1.74488 0.00031 0.00000 0.01016 0.01017 1.75505 A12 1.94248 0.00040 0.00000 -0.00154 -0.00161 1.94087 A13 1.90041 0.00046 0.00000 0.00166 0.00165 1.90207 A14 1.90303 0.00030 0.00000 0.00066 0.00066 1.90368 A15 1.99332 -0.00137 0.00000 -0.00725 -0.00726 1.98607 A16 1.86638 -0.00006 0.00000 0.00358 0.00358 1.86996 A17 1.89339 0.00028 0.00000 0.00013 0.00012 1.89351 A18 1.90318 0.00047 0.00000 0.00190 0.00190 1.90508 A19 1.94007 0.00016 0.00000 -0.00046 -0.00047 1.93960 A20 1.99250 -0.00082 0.00000 -0.00596 -0.00597 1.98653 A21 1.83418 0.00014 0.00000 -0.00015 -0.00016 1.83403 A22 1.94318 0.00025 0.00000 0.00121 0.00120 1.94438 A23 1.84248 0.00010 0.00000 0.00534 0.00534 1.84782 A24 1.90153 0.00024 0.00000 0.00093 0.00092 1.90245 A25 1.91403 -0.00045 0.00000 -0.00275 -0.00275 1.91128 A26 1.93916 -0.00075 0.00000 -0.00482 -0.00483 1.93433 A27 1.92498 -0.00052 0.00000 -0.00295 -0.00295 1.92203 A28 1.89358 0.00056 0.00000 0.00299 0.00298 1.89656 A29 1.89135 0.00055 0.00000 0.00380 0.00380 1.89514 A30 1.89981 0.00067 0.00000 0.00408 0.00407 1.90388 A31 1.89033 -0.00301 0.00000 -0.01187 -0.01187 1.87846 A32 1.74212 -0.00071 0.00000 -0.00435 -0.00435 1.73776 A33 1.96006 -0.00381 0.00000 -0.01503 -0.01503 1.94504 D1 -1.04372 0.00013 0.00000 0.00023 0.00024 -1.04348 D2 1.09682 -0.00005 0.00000 0.00035 0.00033 1.09715 D3 -2.96807 -0.00044 0.00000 -0.01267 -0.01265 -2.98072 D4 -3.13619 0.00026 0.00000 0.00243 0.00243 -3.13376 D5 -0.99566 0.00008 0.00000 0.00255 0.00253 -0.99313 D6 1.22264 -0.00031 0.00000 -0.01047 -0.01046 1.21218 D7 1.03697 0.00031 0.00000 0.00323 0.00323 1.04020 D8 -3.10568 0.00013 0.00000 0.00335 0.00333 -3.10235 D9 -0.88739 -0.00026 0.00000 -0.00967 -0.00965 -0.89704 D10 1.10906 -0.00007 0.00000 -0.00625 -0.00624 1.10282 D11 -0.92147 -0.00041 0.00000 -0.01181 -0.01181 -0.93328 D12 -3.05509 -0.00030 0.00000 -0.00976 -0.00975 -3.06485 D13 -3.03261 -0.00003 0.00000 -0.00430 -0.00429 -3.03690 D14 1.22004 -0.00038 0.00000 -0.00986 -0.00986 1.21018 D15 -0.91358 -0.00027 0.00000 -0.00781 -0.00781 -0.92138 D16 -1.11931 0.00060 0.00000 0.00801 0.00800 -1.11131 D17 3.13334 0.00025 0.00000 0.00245 0.00244 3.13578 D18 0.99972 0.00036 0.00000 0.00450 0.00449 1.00421 D19 -1.15468 0.00061 0.00000 0.01000 0.01000 -1.14468 D20 3.09979 -0.00006 0.00000 0.00025 0.00026 3.10005 D21 1.08060 -0.00050 0.00000 -0.00651 -0.00652 1.07408 D22 -0.78544 -0.00019 0.00000 -0.00456 -0.00456 -0.79000 D23 -3.00127 0.00001 0.00000 -0.00092 -0.00092 -3.00219 D24 1.19949 0.00008 0.00000 0.00138 0.00138 1.20087 D25 1.33747 -0.00032 0.00000 -0.00719 -0.00718 1.33029 D26 -0.87836 -0.00012 0.00000 -0.00355 -0.00355 -0.88191 D27 -2.96080 -0.00005 0.00000 -0.00124 -0.00124 -2.96204 D28 -2.91897 0.00001 0.00000 -0.00182 -0.00182 -2.92079 D29 1.14838 0.00021 0.00000 0.00181 0.00182 1.15020 D30 -0.93405 0.00028 0.00000 0.00412 0.00412 -0.92993 D31 1.15353 -0.00007 0.00000 -0.00112 -0.00112 1.15240 D32 -0.93973 -0.00001 0.00000 0.00000 0.00000 -0.93973 D33 -3.04803 0.00000 0.00000 0.00002 0.00002 -3.04801 D34 -1.06069 0.00017 0.00000 0.00340 0.00340 -1.05730 D35 3.12923 0.00024 0.00000 0.00452 0.00452 3.13375 D36 1.02093 0.00024 0.00000 0.00454 0.00454 1.02547 D37 -3.08567 -0.00023 0.00000 -0.00436 -0.00436 -3.09002 D38 1.10426 -0.00017 0.00000 -0.00323 -0.00323 1.10103 D39 -1.00404 -0.00016 0.00000 -0.00321 -0.00321 -1.00725 D40 -2.84600 -0.00043 0.00000 -0.01175 -0.01176 -2.85776 D41 -0.79362 -0.00015 0.00000 -0.00995 -0.00995 -0.80357 D42 1.29498 0.00032 0.00000 -0.00508 -0.00508 1.28991 D43 2.14303 -0.00102 0.00000 -0.12645 -0.12645 2.01658 Item Value Threshold Converged? Maximum Force 0.021137 0.000450 NO RMS Force 0.003907 0.000300 NO Maximum Displacement 0.224815 0.001800 NO RMS Displacement 0.036856 0.001200 NO Predicted change in Energy=-1.908331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.098911 -1.624651 -1.763101 2 6 0 -2.387541 -0.980993 -0.932164 3 1 0 -2.840465 -0.077937 -1.339720 4 1 0 -3.127207 -1.508277 -0.331024 5 6 0 -1.171424 -0.645113 -0.093218 6 1 0 -0.725411 -1.561376 0.300704 7 6 0 -0.124474 0.142310 -0.868253 8 1 0 -0.549793 1.101650 -1.164650 9 1 0 0.121833 -0.397770 -1.785287 10 6 0 1.145531 0.401031 -0.088326 11 1 0 0.923439 0.734523 0.923789 12 6 0 2.105486 1.339897 -0.779872 13 1 0 1.661680 2.333238 -0.842144 14 1 0 2.327509 0.992970 -1.789489 15 1 0 3.033252 1.409336 -0.215441 16 8 0 -1.521823 0.018020 1.120830 17 8 0 -2.084333 1.296616 0.772545 18 1 0 -2.980702 1.170757 1.097543 19 8 0 1.781427 -0.913765 0.052838 20 8 0 2.696621 -0.903385 0.981560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089981 0.000000 3 H 1.766770 1.089381 0.000000 4 H 1.766856 1.089268 1.773574 0.000000 5 C 2.146681 1.515120 2.158970 2.150975 0.000000 6 H 2.479878 2.149299 3.060235 2.484054 1.092539 7 C 2.796659 2.527324 2.765392 3.468351 1.522110 8 H 3.192276 2.787251 2.582489 3.761611 2.141395 9 H 2.537210 2.713840 3.012645 3.728857 2.144013 10 C 4.175484 3.886471 4.205182 4.686220 2.542188 11 H 4.681846 4.165351 4.466602 4.797129 2.706686 12 C 5.237580 5.059349 5.175530 5.974499 3.892287 13 H 5.536704 5.233395 5.131340 6.160513 4.178270 14 H 5.142552 5.182976 5.296894 6.175540 4.219382 15 H 6.159499 5.967610 6.162510 6.817411 4.681346 16 O 3.368747 2.441778 2.793264 2.648532 1.427037 17 O 3.868270 2.861026 2.631120 3.189495 2.313711 18 H 4.095748 3.016883 2.742108 3.039653 2.826444 19 O 4.342812 4.284278 4.898949 4.959383 2.968642 20 O 5.572299 5.432961 6.060447 6.000478 4.022887 6 7 8 9 10 6 H 0.000000 7 C 2.151774 0.000000 8 H 3.044637 1.090450 0.000000 9 H 2.534395 1.092385 1.756284 0.000000 10 C 2.739126 1.512659 2.126844 2.136754 0.000000 11 H 2.894494 2.158762 2.582010 3.043642 1.088540 12 C 4.195117 2.532736 2.693570 2.822273 1.510370 13 H 4.708750 2.826870 2.551751 3.273996 2.137306 14 H 4.495989 2.754001 2.946371 2.607525 2.154395 15 H 4.818618 3.464499 3.719393 3.769139 2.143905 16 O 1.949711 2.434026 2.709707 3.364521 2.953563 17 O 3.199598 2.804584 2.479022 3.778971 3.460520 18 H 3.631232 3.616642 3.321387 4.516272 4.361717 19 O 2.600975 2.365621 3.313422 2.529665 1.467303 20 O 3.550608 3.531835 4.377851 3.813217 2.291731 11 12 13 14 15 11 H 0.000000 12 C 2.160133 0.000000 13 H 2.493875 1.089756 0.000000 14 H 3.065956 1.090403 1.771189 0.000000 15 H 2.490889 1.088189 1.768492 1.774559 0.000000 16 O 2.555682 4.303185 4.398658 4.923195 4.946725 17 O 3.063579 4.468384 4.208850 5.110829 5.213301 18 H 3.932278 5.424261 5.163861 6.045137 6.160235 19 O 2.052207 2.424338 3.370217 2.707031 2.652516 20 O 2.414591 2.912799 3.856517 3.378034 2.625796 16 17 18 19 20 16 O 0.000000 17 O 1.439627 0.000000 18 H 1.859482 0.961739 0.000000 19 O 3.594481 4.510861 5.302313 0.000000 20 O 4.320145 5.266993 6.045454 1.303922 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 2.100596 -1.580412 1.803311 2 6 0 2.389423 -0.956270 0.957684 3 1 0 2.840456 -0.043094 1.344246 4 1 0 3.130690 -1.496593 0.370250 5 6 0 1.173968 -0.642271 0.109354 6 1 0 0.729846 -1.568315 -0.263255 7 6 0 0.124796 0.161792 0.864032 8 1 0 0.548296 1.128550 1.138091 9 1 0 -0.121978 -0.356689 1.793324 10 6 0 -1.144514 0.399977 0.076468 11 1 0 -0.921520 0.709631 -0.942996 12 6 0 -2.106799 1.353586 0.744194 13 1 0 -1.664540 2.348793 0.783411 14 1 0 -2.329701 1.030441 1.761480 15 1 0 -3.033889 1.408183 0.177027 16 8 0 1.525063 -0.007681 -1.119656 17 8 0 2.085212 1.279683 -0.801135 18 1 0 2.982212 1.147475 -1.121845 19 8 0 -1.778280 -0.918759 -0.034228 20 8 0 -2.692209 -0.931850 -0.964160 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5323090 0.8925627 0.8553744 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 498.2443937660 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 498.2326013093 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.47D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.012065 -0.000741 -0.000689 Ang= 1.39 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) = -497.866763553 A.U. after 17 cycles NFock= 17 Conv=0.67D-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 -0.000356937 0.000135687 -0.000034491 2 6 -0.000396700 -0.001031705 -0.000379494 3 1 0.000058711 -0.000102835 -0.000280613 4 1 -0.000289537 -0.000217209 -0.000212808 5 6 0.000261042 -0.000611984 0.002364226 6 1 0.000099579 -0.000345805 -0.000821451 7 6 -0.000110380 0.000658381 -0.000637931 8 1 -0.000105413 -0.000346928 -0.000221742 9 1 0.000135896 0.000137514 -0.000016516 10 6 0.000594951 -0.003338514 -0.001550020 11 1 -0.000135559 0.000137121 0.000051224 12 6 0.000306877 0.000809908 0.000162208 13 1 0.000174204 -0.000016606 -0.000072243 14 1 0.000011818 0.000045674 -0.000070603 15 1 0.000114520 0.000242082 -0.000189897 16 8 -0.000582830 0.005179360 -0.003952931 17 8 -0.000386239 -0.005321357 0.004888527 18 1 -0.000315212 0.002407997 -0.000856987 19 8 0.002906988 0.003378026 0.004614942 20 8 -0.001985781 -0.001798809 -0.002783400 ------------------------------------------------------------------- Cartesian Forces: Max 0.005321357 RMS 0.001743709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007267951 RMS 0.001199684 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= -1.85D-03 DEPred=-1.91D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 5.0454D-01 4.9370D-01 Trust test= 9.69D-01 RLast= 1.65D-01 DXMaxT set to 4.94D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00409 0.00434 0.00451 0.00475 Eigenvalues --- 0.00607 0.01161 0.03457 0.03865 0.03932 Eigenvalues --- 0.04567 0.04842 0.05076 0.05602 0.05675 Eigenvalues --- 0.05727 0.05823 0.07696 0.07777 0.08500 Eigenvalues --- 0.12326 0.15636 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16173 0.16655 0.17369 Eigenvalues --- 0.19115 0.20306 0.22000 0.23593 0.25064 Eigenvalues --- 0.29161 0.29774 0.30042 0.31158 0.33894 Eigenvalues --- 0.33927 0.34083 0.34118 0.34135 0.34146 Eigenvalues --- 0.34183 0.34240 0.34329 0.34446 0.35080 Eigenvalues --- 0.36266 0.41988 0.52777 0.58642 RFO step: Lambda=-5.91602894D-04 EMin= 3.04871323D-03 Quartic linear search produced a step of -0.02307. Iteration 1 RMS(Cart)= 0.01547031 RMS(Int)= 0.00016903 Iteration 2 RMS(Cart)= 0.00018092 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05977 -0.00015 0.00027 -0.00257 -0.00230 2.05747 R2 2.05863 -0.00001 0.00024 -0.00196 -0.00171 2.05692 R3 2.05842 0.00018 0.00028 -0.00168 -0.00140 2.05702 R4 2.86316 0.00156 0.00052 0.00100 0.00152 2.86468 R5 2.06460 0.00003 0.00024 -0.00177 -0.00154 2.06306 R6 2.87637 0.00163 0.00056 0.00107 0.00162 2.87799 R7 2.69671 0.00144 0.00057 -0.00099 -0.00042 2.69629 R8 2.06065 -0.00020 0.00023 -0.00244 -0.00221 2.05844 R9 2.06431 -0.00002 0.00025 -0.00207 -0.00182 2.06249 R10 2.85851 0.00166 0.00054 0.00109 0.00164 2.86015 R11 2.05704 0.00012 0.00020 -0.00122 -0.00103 2.05601 R12 2.85419 0.00114 0.00051 -0.00037 0.00014 2.85433 R13 2.77280 -0.00084 0.00064 -0.00748 -0.00684 2.76596 R14 2.05934 -0.00008 0.00027 -0.00238 -0.00211 2.05723 R15 2.06056 0.00005 0.00026 -0.00191 -0.00165 2.05891 R16 2.05638 0.00001 0.00026 -0.00200 -0.00175 2.05463 R17 2.72050 -0.00329 0.00110 -0.01755 -0.01645 2.70405 R18 1.81742 -0.00031 0.00051 -0.00463 -0.00412 1.81331 R19 2.46406 -0.00339 0.00079 -0.01165 -0.01086 2.45320 A1 1.89063 -0.00034 -0.00007 -0.00273 -0.00280 1.88783 A2 1.89091 -0.00038 -0.00011 -0.00114 -0.00126 1.88965 A3 1.91823 0.00034 0.00008 0.00094 0.00102 1.91925 A4 1.90225 -0.00015 -0.00008 0.00065 0.00058 1.90283 A5 1.93596 0.00004 0.00014 -0.00101 -0.00087 1.93509 A6 1.92492 0.00046 0.00003 0.00317 0.00320 1.92812 A7 1.91920 -0.00028 -0.00012 -0.00760 -0.00776 1.91144 A8 1.96582 -0.00001 0.00020 -0.00037 -0.00023 1.96558 A9 1.95735 0.00000 0.00010 0.00399 0.00407 1.96142 A10 1.91415 -0.00037 -0.00004 -0.00791 -0.00799 1.90616 A11 1.75505 0.00009 -0.00023 0.00386 0.00366 1.75871 A12 1.94087 0.00056 0.00004 0.00781 0.00783 1.94870 A13 1.90207 -0.00041 -0.00004 -0.00074 -0.00079 1.90128 A14 1.90368 -0.00018 -0.00002 -0.00083 -0.00084 1.90284 A15 1.98607 0.00101 0.00017 0.00397 0.00413 1.99020 A16 1.86996 0.00006 -0.00008 -0.00197 -0.00206 1.86791 A17 1.89351 -0.00005 0.00000 0.00205 0.00205 1.89556 A18 1.90508 -0.00048 -0.00004 -0.00281 -0.00285 1.90223 A19 1.93960 -0.00017 0.00001 -0.00421 -0.00421 1.93539 A20 1.98653 -0.00036 0.00014 -0.00157 -0.00146 1.98507 A21 1.83403 0.00082 0.00000 0.00825 0.00825 1.84228 A22 1.94438 0.00008 -0.00003 -0.00342 -0.00346 1.94092 A23 1.84782 -0.00027 -0.00012 -0.00119 -0.00130 1.84652 A24 1.90245 -0.00005 -0.00002 0.00310 0.00307 1.90552 A25 1.91128 0.00015 0.00006 0.00027 0.00033 1.91161 A26 1.93433 -0.00004 0.00011 -0.00128 -0.00117 1.93317 A27 1.92203 0.00044 0.00007 0.00243 0.00250 1.92452 A28 1.89656 -0.00012 -0.00007 -0.00073 -0.00080 1.89575 A29 1.89514 -0.00027 -0.00009 -0.00069 -0.00078 1.89437 A30 1.90388 -0.00018 -0.00009 -0.00003 -0.00012 1.90376 A31 1.87846 0.00727 0.00027 0.02614 0.02642 1.90488 A32 1.73776 0.00464 0.00010 0.02744 0.02754 1.76530 A33 1.94504 0.00456 0.00035 0.01502 0.01536 1.96040 D1 -1.04348 0.00015 -0.00001 0.00748 0.00747 -1.03601 D2 1.09715 -0.00053 -0.00001 -0.00852 -0.00852 1.08864 D3 -2.98072 0.00021 0.00029 0.00502 0.00531 -2.97541 D4 -3.13376 0.00033 -0.00006 0.01091 0.01085 -3.12292 D5 -0.99313 -0.00035 -0.00006 -0.00508 -0.00514 -0.99827 D6 1.21218 0.00039 0.00024 0.00845 0.00869 1.22087 D7 1.04020 0.00019 -0.00007 0.00865 0.00856 1.04877 D8 -3.10235 -0.00049 -0.00008 -0.00735 -0.00742 -3.10977 D9 -0.89704 0.00025 0.00022 0.00618 0.00640 -0.89064 D10 1.10282 0.00015 0.00014 0.00092 0.00106 1.10388 D11 -0.93328 0.00041 0.00027 0.00416 0.00443 -0.92885 D12 -3.06485 0.00046 0.00022 0.00567 0.00589 -3.05895 D13 -3.03690 -0.00048 0.00010 -0.01488 -0.01476 -3.05166 D14 1.21018 -0.00022 0.00023 -0.01164 -0.01140 1.19879 D15 -0.92138 -0.00017 0.00018 -0.01013 -0.00993 -0.93131 D16 -1.11131 -0.00029 -0.00018 -0.01049 -0.01069 -1.12200 D17 3.13578 -0.00003 -0.00006 -0.00725 -0.00732 3.12845 D18 1.00421 0.00002 -0.00010 -0.00574 -0.00586 0.99835 D19 -1.14468 -0.00011 -0.00023 0.00568 0.00543 -1.13925 D20 3.10005 0.00016 -0.00001 0.01069 0.01070 3.11074 D21 1.07408 0.00032 0.00015 0.01463 0.01479 1.08887 D22 -0.79000 -0.00014 0.00011 -0.00763 -0.00752 -0.79752 D23 -3.00219 0.00019 0.00002 0.00184 0.00185 -3.00034 D24 1.20087 -0.00009 -0.00003 -0.00651 -0.00655 1.19432 D25 1.33029 -0.00003 0.00017 -0.00447 -0.00429 1.32599 D26 -0.88191 0.00030 0.00008 0.00500 0.00508 -0.87683 D27 -2.96204 0.00002 0.00003 -0.00334 -0.00332 -2.96536 D28 -2.92079 -0.00025 0.00004 -0.00721 -0.00717 -2.92796 D29 1.15020 0.00008 -0.00004 0.00225 0.00221 1.15241 D30 -0.92993 -0.00020 -0.00010 -0.00609 -0.00619 -0.93612 D31 1.15240 -0.00045 0.00003 -0.00791 -0.00788 1.14452 D32 -0.93973 -0.00037 0.00000 -0.00637 -0.00637 -0.94610 D33 -3.04801 -0.00042 0.00000 -0.00710 -0.00710 -3.05511 D34 -1.05730 0.00001 -0.00008 0.00200 0.00192 -1.05538 D35 3.13375 0.00009 -0.00010 0.00354 0.00343 3.13718 D36 1.02547 0.00005 -0.00010 0.00280 0.00270 1.02817 D37 -3.09002 0.00033 0.00010 0.00354 0.00364 -3.08638 D38 1.10103 0.00040 0.00007 0.00508 0.00516 1.10618 D39 -1.00725 0.00036 0.00007 0.00435 0.00442 -1.00283 D40 -2.85776 -0.00006 0.00027 -0.00686 -0.00658 -2.86433 D41 -0.80357 0.00000 0.00023 -0.00836 -0.00813 -0.81170 D42 1.28991 -0.00008 0.00012 -0.01144 -0.01133 1.27857 D43 2.01658 0.00004 0.00292 -0.01891 -0.01599 2.00059 Item Value Threshold Converged? Maximum Force 0.007268 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.084259 0.001800 NO RMS Displacement 0.015430 0.001200 NO Predicted change in Energy=-2.978219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.093410 -1.621326 -1.768640 2 6 0 -2.386703 -0.978889 -0.939990 3 1 0 -2.837448 -0.077937 -1.352171 4 1 0 -3.129658 -1.507100 -0.345092 5 6 0 -1.175082 -0.638604 -0.094880 6 1 0 -0.729905 -1.557641 0.291191 7 6 0 -0.121290 0.141947 -0.869279 8 1 0 -0.543133 1.098918 -1.173893 9 1 0 0.126056 -0.403210 -1.781871 10 6 0 1.150269 0.400730 -0.090223 11 1 0 0.924902 0.746665 0.916392 12 6 0 2.110615 1.335450 -0.786985 13 1 0 1.665655 2.326331 -0.859803 14 1 0 2.334679 0.980021 -1.792242 15 1 0 3.036807 1.413017 -0.222809 16 8 0 -1.528286 0.017983 1.121651 17 8 0 -2.104304 1.291959 0.817133 18 1 0 -3.003357 1.168283 1.128844 19 8 0 1.785052 -0.908245 0.071047 20 8 0 2.703233 -0.901268 0.988737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088764 0.000000 3 H 1.763260 1.088475 0.000000 4 H 1.764468 1.088528 1.772597 0.000000 5 C 2.147217 1.515925 2.158376 2.153429 0.000000 6 H 2.471053 2.143767 3.054815 2.483188 1.091725 7 C 2.794145 2.528512 2.767499 3.470506 1.522968 8 H 3.186976 2.787606 2.584696 3.764088 2.140704 9 H 2.531800 2.711849 3.012109 3.725933 2.143434 10 C 4.174596 3.890453 4.209931 4.692818 2.547056 11 H 4.682626 4.170182 4.470081 4.807312 2.711378 12 C 5.232590 5.060182 5.176913 5.977945 3.895087 13 H 5.526351 5.229963 5.128437 6.160775 4.176809 14 H 5.135712 5.182191 5.297531 6.175677 4.221304 15 H 6.157594 5.970764 6.164842 6.824026 4.686739 16 O 3.370531 2.445607 2.800518 2.653602 1.426817 17 O 3.895327 2.885131 2.668332 3.199508 2.328582 18 H 4.123753 3.044779 2.781371 3.057141 2.846916 19 O 4.351483 4.293102 4.907389 4.968518 2.977017 20 O 5.579373 5.443662 6.070986 6.014046 4.035412 6 7 8 9 10 6 H 0.000000 7 C 2.146090 0.000000 8 H 3.039517 1.089282 0.000000 9 H 2.522492 1.091422 1.753237 0.000000 10 C 2.741486 1.513525 2.128243 2.134714 0.000000 11 H 2.905011 2.156112 2.578469 3.039900 1.087996 12 C 4.195354 2.532315 2.692215 2.819789 1.510445 13 H 4.706244 2.822197 2.546358 3.266645 2.136777 14 H 4.491336 2.754271 2.945894 2.606041 2.152969 15 H 4.824637 3.465129 3.717417 3.768531 2.145071 16 O 1.951837 2.441066 2.721851 3.368188 2.964757 17 O 3.207150 2.845849 2.537461 3.821377 3.494257 18 H 3.647041 3.654062 3.370477 4.553578 4.396347 19 O 2.606758 2.370918 3.316478 2.537840 1.463684 20 O 3.564244 3.538142 4.383675 3.816566 2.295877 11 12 13 14 15 11 H 0.000000 12 C 2.157331 0.000000 13 H 2.489765 1.088640 0.000000 14 H 3.062454 1.089530 1.769063 0.000000 15 H 2.490371 1.087264 1.766342 1.773017 0.000000 16 O 2.567340 4.315114 4.410883 4.933435 4.959210 17 O 3.079494 4.510059 4.253779 5.158557 5.246633 18 H 3.956528 5.463612 5.205331 6.087924 6.194388 19 O 2.047729 2.424124 3.367969 2.709148 2.653582 20 O 2.425568 2.916727 3.861485 3.377710 2.633445 16 17 18 19 20 16 O 0.000000 17 O 1.430924 0.000000 18 H 1.870583 0.959560 0.000000 19 O 3.597203 4.530412 5.325389 0.000000 20 O 4.332255 5.286975 6.071889 1.298176 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 2.087620 -1.619422 1.784531 2 6 0 2.384084 -0.977949 0.956262 3 1 0 2.832506 -0.076154 1.369131 4 1 0 3.129910 -1.506526 0.365294 5 6 0 1.175902 -0.639571 0.105482 6 1 0 0.732947 -1.559413 -0.281229 7 6 0 0.118317 0.141402 0.874263 8 1 0 0.538266 1.099050 1.179366 9 1 0 -0.132620 -0.402647 1.786536 10 6 0 -1.150036 0.398331 0.089391 11 1 0 -0.920553 0.743015 -0.916723 12 6 0 -2.113936 1.333424 0.780726 13 1 0 -1.669894 2.324677 0.854087 14 1 0 -2.342105 0.979245 1.785500 15 1 0 -3.037740 1.409646 0.212466 16 8 0 1.533936 0.015552 -1.110426 17 8 0 2.107867 1.290299 -0.805196 18 1 0 3.008327 1.166744 -1.112867 19 8 0 -1.783327 -0.911252 -0.072797 20 8 0 -2.697557 -0.906104 -0.994435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5191778 0.8848280 0.8521053 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 497.5826826185 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 = 497.5709027481 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.51D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010206 0.001269 0.000809 Ang= -1.18 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) = -497.866995946 A.U. after 15 cycles NFock= 15 Conv=0.74D-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 0.000101172 -0.000353776 -0.000544328 2 6 -0.000097974 0.000215007 0.000016454 3 1 -0.000501869 0.000588416 -0.000387463 4 1 -0.000451305 -0.000277459 0.000294140 5 6 -0.000288331 -0.000182307 0.000507832 6 1 0.000057064 -0.000266361 0.000655863 7 6 -0.000149770 0.000070468 0.000158624 8 1 -0.000107525 0.000822464 -0.000165879 9 1 -0.000006658 -0.000342530 -0.000620282 10 6 0.000246206 -0.000533552 0.000535240 11 1 -0.000219959 0.000425505 0.000696598 12 6 0.000153818 0.000279010 -0.000098797 13 1 -0.000182745 0.000593649 -0.000073602 14 1 0.000241277 -0.000124965 -0.000665711 15 1 0.000567896 0.000087519 0.000234372 16 8 -0.000087897 0.000549541 0.000422503 17 8 0.002814736 -0.000707541 -0.001171944 18 1 -0.001820483 -0.000676623 0.000417588 19 8 -0.001036390 -0.000234561 -0.000968837 20 8 0.000768736 0.000068095 0.000757631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814736 RMS 0.000632084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002835824 RMS 0.000535580 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-04 DEPred=-2.98D-04 R= 7.80D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-02 DXNew= 8.3030D-01 2.1571D-01 Trust test= 7.80D-01 RLast= 7.19D-02 DXMaxT set to 4.94D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00408 0.00420 0.00435 0.00475 Eigenvalues --- 0.00606 0.01172 0.03435 0.03904 0.04044 Eigenvalues --- 0.04630 0.04830 0.05055 0.05592 0.05671 Eigenvalues --- 0.05715 0.05815 0.07645 0.07741 0.08544 Eigenvalues --- 0.12368 0.15660 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16060 0.16792 0.17561 Eigenvalues --- 0.19224 0.20390 0.21918 0.24051 0.26651 Eigenvalues --- 0.29101 0.29793 0.29958 0.30901 0.33897 Eigenvalues --- 0.33936 0.34090 0.34119 0.34134 0.34146 Eigenvalues --- 0.34216 0.34319 0.34414 0.34592 0.36039 Eigenvalues --- 0.36604 0.43020 0.54165 0.59767 RFO step: Lambda=-1.07374325D-04 EMin= 3.05005490D-03 Quartic linear search produced a step of -0.17547. Iteration 1 RMS(Cart)= 0.01974457 RMS(Int)= 0.00105800 Iteration 2 RMS(Cart)= 0.00105840 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000138 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05747 0.00065 0.00040 0.00086 0.00126 2.05873 R2 2.05692 0.00084 0.00030 0.00151 0.00181 2.05873 R3 2.05702 0.00060 0.00025 0.00107 0.00132 2.05833 R4 2.86468 0.00107 -0.00027 0.00370 0.00343 2.86812 R5 2.06306 0.00048 0.00027 0.00071 0.00098 2.06405 R6 2.87799 0.00087 -0.00028 0.00327 0.00298 2.88098 R7 2.69629 -0.00089 0.00007 -0.00172 -0.00164 2.69465 R8 2.05844 0.00081 0.00039 0.00126 0.00164 2.06009 R9 2.06249 0.00069 0.00032 0.00112 0.00144 2.06393 R10 2.86015 0.00076 -0.00029 0.00290 0.00262 2.86276 R11 2.05601 0.00083 0.00018 0.00167 0.00185 2.05787 R12 2.85433 0.00129 -0.00002 0.00377 0.00374 2.85807 R13 2.76596 0.00001 0.00120 -0.00211 -0.00091 2.76506 R14 2.05723 0.00062 0.00037 0.00086 0.00123 2.05846 R15 2.05891 0.00070 0.00029 0.00122 0.00151 2.06042 R16 2.05463 0.00061 0.00031 0.00095 0.00125 2.05589 R17 2.70405 -0.00147 0.00289 -0.00862 -0.00573 2.69832 R18 1.81331 0.00193 0.00072 0.00175 0.00248 1.81578 R19 2.45320 0.00108 0.00191 -0.00206 -0.00015 2.45304 A1 1.88783 -0.00015 0.00049 -0.00166 -0.00117 1.88666 A2 1.88965 -0.00005 0.00022 -0.00082 -0.00060 1.88905 A3 1.91925 0.00007 -0.00018 0.00079 0.00061 1.91987 A4 1.90283 -0.00014 -0.00010 -0.00061 -0.00072 1.90211 A5 1.93509 0.00026 0.00015 0.00109 0.00125 1.93633 A6 1.92812 0.00000 -0.00056 0.00110 0.00053 1.92866 A7 1.91144 0.00008 0.00136 0.00068 0.00204 1.91349 A8 1.96558 -0.00007 0.00004 -0.00088 -0.00083 1.96475 A9 1.96142 0.00019 -0.00071 0.00000 -0.00072 1.96071 A10 1.90616 0.00033 0.00140 0.00188 0.00329 1.90945 A11 1.75871 -0.00008 -0.00064 0.00005 -0.00059 1.75812 A12 1.94870 -0.00042 -0.00137 -0.00147 -0.00285 1.94586 A13 1.90128 0.00014 0.00014 0.00047 0.00062 1.90189 A14 1.90284 -0.00017 0.00015 -0.00081 -0.00066 1.90218 A15 1.99020 0.00013 -0.00073 0.00209 0.00137 1.99157 A16 1.86791 0.00001 0.00036 -0.00093 -0.00057 1.86734 A17 1.89556 -0.00026 -0.00036 -0.00128 -0.00164 1.89392 A18 1.90223 0.00013 0.00050 0.00027 0.00077 1.90300 A19 1.93539 0.00005 0.00074 -0.00133 -0.00059 1.93479 A20 1.98507 0.00011 0.00026 -0.00042 -0.00016 1.98491 A21 1.84228 -0.00035 -0.00145 0.00082 -0.00063 1.84165 A22 1.94092 -0.00013 0.00061 -0.00148 -0.00087 1.94005 A23 1.84652 0.00013 0.00023 0.00097 0.00120 1.84772 A24 1.90552 0.00019 -0.00054 0.00177 0.00123 1.90676 A25 1.91161 0.00007 -0.00006 0.00051 0.00046 1.91206 A26 1.93317 0.00017 0.00020 0.00050 0.00070 1.93387 A27 1.92452 0.00009 -0.00044 0.00135 0.00091 1.92544 A28 1.89575 -0.00011 0.00014 -0.00080 -0.00066 1.89509 A29 1.89437 -0.00009 0.00014 -0.00080 -0.00066 1.89370 A30 1.90376 -0.00014 0.00002 -0.00082 -0.00080 1.90296 A31 1.90488 -0.00284 -0.00464 0.00025 -0.00438 1.90050 A32 1.76530 -0.00061 -0.00483 0.00666 0.00183 1.76713 A33 1.96040 -0.00014 -0.00270 0.00513 0.00244 1.96284 D1 -1.03601 -0.00013 -0.00131 -0.00198 -0.00329 -1.03930 D2 1.08864 0.00030 0.00149 0.00031 0.00181 1.09044 D3 -2.97541 -0.00017 -0.00093 -0.00243 -0.00336 -2.97877 D4 -3.12292 -0.00015 -0.00190 -0.00112 -0.00302 -3.12594 D5 -0.99827 0.00028 0.00090 0.00117 0.00207 -0.99620 D6 1.22087 -0.00019 -0.00152 -0.00157 -0.00310 1.21777 D7 1.04877 -0.00014 -0.00150 -0.00181 -0.00331 1.04546 D8 -3.10977 0.00029 0.00130 0.00048 0.00179 -3.10799 D9 -0.89064 -0.00018 -0.00112 -0.00226 -0.00338 -0.89402 D10 1.10388 -0.00009 -0.00019 -0.00140 -0.00159 1.10229 D11 -0.92885 -0.00010 -0.00078 -0.00011 -0.00089 -0.92974 D12 -3.05895 -0.00023 -0.00103 -0.00130 -0.00233 -3.06128 D13 -3.05166 0.00019 0.00259 0.00020 0.00279 -3.04887 D14 1.19879 0.00019 0.00200 0.00149 0.00349 1.20228 D15 -0.93131 0.00005 0.00174 0.00031 0.00205 -0.92926 D16 -1.12200 0.00006 0.00188 0.00054 0.00242 -1.11958 D17 3.12845 0.00006 0.00128 0.00183 0.00312 3.13157 D18 0.99835 -0.00008 0.00103 0.00065 0.00168 1.00003 D19 -1.13925 0.00001 -0.00095 -0.00422 -0.00517 -1.14442 D20 3.11074 -0.00011 -0.00188 -0.00504 -0.00691 3.10383 D21 1.08887 -0.00028 -0.00259 -0.00663 -0.00923 1.07964 D22 -0.79752 -0.00005 0.00132 -0.00447 -0.00314 -0.80067 D23 -3.00034 -0.00001 -0.00032 -0.00103 -0.00136 -3.00169 D24 1.19432 -0.00008 0.00115 -0.00352 -0.00237 1.19195 D25 1.32599 0.00003 0.00075 -0.00339 -0.00264 1.32335 D26 -0.87683 0.00007 -0.00089 0.00004 -0.00085 -0.87768 D27 -2.96536 0.00000 0.00058 -0.00244 -0.00186 -2.96722 D28 -2.92796 -0.00003 0.00126 -0.00505 -0.00380 -2.93176 D29 1.15241 0.00002 -0.00039 -0.00162 -0.00201 1.15040 D30 -0.93612 -0.00005 0.00109 -0.00411 -0.00302 -0.93914 D31 1.14452 0.00011 0.00138 -0.00122 0.00017 1.14469 D32 -0.94610 0.00010 0.00112 -0.00086 0.00026 -0.94584 D33 -3.05511 0.00010 0.00125 -0.00105 0.00020 -3.05492 D34 -1.05538 0.00006 -0.00034 0.00215 0.00181 -1.05357 D35 3.13718 0.00005 -0.00060 0.00251 0.00190 3.13909 D36 1.02817 0.00005 -0.00047 0.00232 0.00185 1.03001 D37 -3.08638 -0.00014 -0.00064 0.00075 0.00011 -3.08627 D38 1.10618 -0.00015 -0.00090 0.00111 0.00020 1.10639 D39 -1.00283 -0.00014 -0.00078 0.00092 0.00014 -1.00269 D40 -2.86433 0.00001 0.00115 -0.00434 -0.00319 -2.86753 D41 -0.81170 -0.00004 0.00143 -0.00503 -0.00361 -0.81531 D42 1.27857 -0.00002 0.00199 -0.00530 -0.00331 1.27526 D43 2.00059 -0.00060 0.00281 -0.11168 -0.10887 1.89171 Item Value Threshold Converged? Maximum Force 0.002836 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.166555 0.001800 NO RMS Displacement 0.020016 0.001200 NO Predicted change in Energy=-6.592016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.103614 -1.614123 -1.763904 2 6 0 -2.392046 -0.974710 -0.930344 3 1 0 -2.843276 -0.070646 -1.337674 4 1 0 -3.134992 -1.504507 -0.335572 5 6 0 -1.175238 -0.641070 -0.086780 6 1 0 -0.731069 -1.562109 0.297150 7 6 0 -0.123039 0.143795 -0.862093 8 1 0 -0.545481 1.103316 -1.160913 9 1 0 0.119857 -0.397457 -1.779108 10 6 0 1.153098 0.400456 -0.087142 11 1 0 0.931338 0.745632 0.921593 12 6 0 2.111665 1.338204 -0.786580 13 1 0 1.666686 2.330111 -0.854860 14 1 0 2.331623 0.985953 -1.794723 15 1 0 3.041374 1.414695 -0.226780 16 8 0 -1.523114 0.013791 1.131196 17 8 0 -2.086466 1.289741 0.825490 18 1 0 -3.011314 1.142736 1.040707 19 8 0 1.786756 -0.909213 0.068459 20 8 0 2.711943 -0.907514 0.978996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089433 0.000000 3 H 1.763830 1.089430 0.000000 4 H 1.765189 1.089224 1.773490 0.000000 5 C 2.149758 1.517741 2.161589 2.155936 0.000000 6 H 2.476798 2.147236 3.059171 2.486464 1.092246 7 C 2.797537 2.530633 2.769810 3.473613 1.524547 8 H 3.189961 2.789472 2.586366 3.766629 2.143184 9 H 2.534626 2.713536 3.013607 3.728726 2.144899 10 C 4.180459 3.894884 4.213878 4.698758 2.550672 11 H 4.689485 4.175419 4.474181 4.814419 2.716140 12 C 5.238317 5.064943 5.180733 5.984298 3.900125 13 H 5.531591 5.234582 5.131909 6.166852 4.182630 14 H 5.141271 5.186945 5.301402 6.181860 4.226387 15 H 6.165013 5.977149 6.170043 6.832356 4.693142 16 O 3.371748 2.445838 2.800941 2.656085 1.425947 17 O 3.890717 2.881679 2.665087 3.202389 2.321768 18 H 4.036092 2.958397 2.675299 2.986191 2.797207 19 O 4.357687 4.297009 4.910967 4.974056 2.978155 20 O 5.586804 5.449844 6.076821 6.022553 4.039436 6 7 8 9 10 6 H 0.000000 7 C 2.150268 0.000000 8 H 3.043826 1.090152 0.000000 9 H 2.528109 1.092185 1.754184 0.000000 10 C 2.747623 1.514909 2.128888 2.137054 0.000000 11 H 2.911905 2.157650 2.577938 3.042850 1.088977 12 C 4.203263 2.534998 2.693645 2.822221 1.512426 13 H 4.714417 2.825446 2.548014 3.269028 2.139329 14 H 4.499848 2.757607 2.948426 2.608827 2.155820 15 H 4.833962 3.468763 3.719556 3.772119 2.147968 16 O 1.951007 2.439326 2.719668 3.367246 2.965800 17 O 3.201452 2.831285 2.520949 3.807680 3.481164 18 H 3.615049 3.600092 3.305906 4.486400 4.377825 19 O 2.611133 2.371090 3.316769 2.540463 1.463205 20 O 3.570398 3.540053 4.385596 3.819189 2.297267 11 12 13 14 15 11 H 0.000000 12 C 2.159206 0.000000 13 H 2.491404 1.089288 0.000000 14 H 3.065441 1.090328 1.769815 0.000000 15 H 2.493724 1.087928 1.766986 1.773700 0.000000 16 O 2.569797 4.317818 4.414134 4.936102 4.963989 17 O 3.067968 4.497268 4.241709 5.145611 5.236185 18 H 3.964389 5.442619 5.185240 6.050721 6.189953 19 O 2.048924 2.426426 3.370483 2.712929 2.657401 20 O 2.430379 2.919048 3.864946 3.379849 2.637247 16 17 18 19 20 16 O 0.000000 17 O 1.427891 0.000000 18 H 1.870146 0.960871 0.000000 19 O 3.596747 4.517781 5.308224 0.000000 20 O 4.336782 5.279794 6.079721 1.298095 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 2.100491 -1.577118 1.813018 2 6 0 2.392360 -0.953537 0.968729 3 1 0 2.840124 -0.041040 1.360796 4 1 0 3.139192 -1.493604 0.388231 5 6 0 1.179511 -0.638217 0.112511 6 1 0 0.738710 -1.567220 -0.255795 7 6 0 0.122111 0.159886 0.866951 8 1 0 0.541576 1.125680 1.149305 9 1 0 -0.124804 -0.363863 1.793012 10 6 0 -1.150315 0.399480 0.080517 11 1 0 -0.923766 0.725378 -0.933553 12 6 0 -2.113909 1.349113 0.756621 13 1 0 -1.670744 2.342852 0.807970 14 1 0 -2.338641 1.016132 1.770245 15 1 0 -3.040778 1.413282 0.190596 16 8 0 1.532819 -0.006552 -1.116105 17 8 0 2.092693 1.275965 -0.832269 18 1 0 3.018872 1.126261 -1.039763 19 8 0 -1.781232 -0.913949 -0.052958 20 8 0 -2.701628 -0.931350 -0.968173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5236474 0.8856016 0.8519135 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 497.6697669470 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 = 497.6579399938 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.55D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009952 -0.000817 -0.000714 Ang= 1.15 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) = -497.867042666 A.U. after 15 cycles NFock= 15 Conv=0.72D-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 -0.000009302 -0.000038627 -0.000163874 2 6 0.000168602 0.000064295 0.000167263 3 1 -0.000095050 0.000200113 -0.000283891 4 1 -0.000108817 -0.000147686 0.000151064 5 6 0.000699517 -0.000396855 -0.000092866 6 1 0.000009603 -0.000132655 -0.000042409 7 6 0.000064694 -0.000251776 -0.000258029 8 1 -0.000008162 0.000137701 0.000104942 9 1 0.000057286 -0.000116881 -0.000167699 10 6 0.000119512 0.000067298 0.000476109 11 1 -0.000035916 0.000170877 0.000151009 12 6 -0.000079271 -0.000033342 -0.000085010 13 1 -0.000103601 0.000156216 0.000014905 14 1 0.000056112 -0.000058547 -0.000161838 15 1 0.000122620 -0.000052255 0.000119425 16 8 -0.000209127 0.000417053 0.000123194 17 8 0.000608467 -0.000042620 0.000025405 18 1 -0.000918002 0.000181678 0.000311803 19 8 -0.001062386 -0.000475301 -0.001197926 20 8 0.000723220 0.000351313 0.000808423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197926 RMS 0.000347395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082628 RMS 0.000240599 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.67D-05 DEPred=-6.59D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.3030D-01 3.3428D-01 Trust test= 7.09D-01 RLast= 1.11D-01 DXMaxT set to 4.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00305 0.00408 0.00431 0.00474 0.00595 Eigenvalues --- 0.00631 0.01193 0.03427 0.03879 0.04043 Eigenvalues --- 0.04624 0.04844 0.05069 0.05580 0.05664 Eigenvalues --- 0.05707 0.05810 0.07651 0.07733 0.08554 Eigenvalues --- 0.12297 0.14779 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16031 0.16074 0.16824 0.17541 Eigenvalues --- 0.19253 0.20299 0.22051 0.24854 0.26487 Eigenvalues --- 0.29186 0.29774 0.30111 0.31648 0.33894 Eigenvalues --- 0.33923 0.34079 0.34116 0.34122 0.34145 Eigenvalues --- 0.34226 0.34293 0.34371 0.34538 0.35137 Eigenvalues --- 0.35883 0.44737 0.52754 0.59992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.68059116D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75988 0.24012 Iteration 1 RMS(Cart)= 0.00669442 RMS(Int)= 0.00013111 Iteration 2 RMS(Cart)= 0.00012779 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05873 0.00015 -0.00030 0.00079 0.00049 2.05922 R2 2.05873 0.00031 -0.00043 0.00128 0.00085 2.05958 R3 2.05833 0.00023 -0.00032 0.00093 0.00062 2.05895 R4 2.86812 0.00009 -0.00082 0.00123 0.00040 2.86852 R5 2.06405 0.00010 -0.00024 0.00058 0.00034 2.06439 R6 2.88098 -0.00005 -0.00072 0.00073 0.00002 2.88099 R7 2.69465 0.00078 0.00039 0.00072 0.00111 2.69576 R8 2.06009 0.00010 -0.00039 0.00082 0.00043 2.06052 R9 2.06393 0.00021 -0.00035 0.00097 0.00062 2.06455 R10 2.86276 -0.00014 -0.00063 0.00042 -0.00021 2.86256 R11 2.05787 0.00020 -0.00045 0.00105 0.00061 2.05848 R12 2.85807 0.00006 -0.00090 0.00132 0.00043 2.85850 R13 2.76506 -0.00008 0.00022 -0.00024 -0.00002 2.76504 R14 2.05846 0.00018 -0.00029 0.00085 0.00055 2.05901 R15 2.06042 0.00018 -0.00036 0.00092 0.00055 2.06097 R16 2.05589 0.00016 -0.00030 0.00080 0.00049 2.05638 R17 2.69832 0.00017 0.00138 -0.00102 0.00036 2.69868 R18 1.81578 0.00093 -0.00059 0.00217 0.00158 1.81736 R19 2.45304 0.00108 0.00004 0.00156 0.00159 2.45464 A1 1.88666 -0.00014 0.00028 -0.00113 -0.00085 1.88581 A2 1.88905 0.00000 0.00014 -0.00022 -0.00007 1.88898 A3 1.91987 0.00005 -0.00015 0.00018 0.00004 1.91990 A4 1.90211 0.00004 0.00017 0.00027 0.00044 1.90255 A5 1.93633 0.00012 -0.00030 0.00101 0.00072 1.93705 A6 1.92866 -0.00008 -0.00013 -0.00016 -0.00029 1.92837 A7 1.91349 0.00003 -0.00049 0.00083 0.00034 1.91383 A8 1.96475 -0.00015 0.00020 -0.00098 -0.00078 1.96397 A9 1.96071 -0.00004 0.00017 -0.00067 -0.00049 1.96021 A10 1.90945 0.00002 -0.00079 0.00157 0.00078 1.91023 A11 1.75812 0.00000 0.00014 0.00020 0.00035 1.75847 A12 1.94586 0.00016 0.00068 -0.00069 0.00000 1.94585 A13 1.90189 0.00007 -0.00015 0.00019 0.00005 1.90194 A14 1.90218 0.00007 0.00016 0.00026 0.00042 1.90260 A15 1.99157 -0.00021 -0.00033 -0.00058 -0.00091 1.99065 A16 1.86734 0.00001 0.00014 0.00060 0.00074 1.86808 A17 1.89392 0.00000 0.00039 -0.00122 -0.00082 1.89309 A18 1.90300 0.00008 -0.00018 0.00082 0.00064 1.90363 A19 1.93479 0.00008 0.00014 0.00056 0.00071 1.93550 A20 1.98491 0.00001 0.00004 -0.00036 -0.00032 1.98459 A21 1.84165 -0.00019 0.00015 -0.00179 -0.00164 1.84001 A22 1.94005 -0.00006 0.00021 -0.00010 0.00011 1.94016 A23 1.84772 0.00008 -0.00029 0.00148 0.00119 1.84891 A24 1.90676 0.00009 -0.00030 0.00027 -0.00003 1.90673 A25 1.91206 -0.00004 -0.00011 0.00000 -0.00011 1.91195 A26 1.93387 0.00004 -0.00017 0.00049 0.00032 1.93419 A27 1.92544 -0.00010 -0.00022 -0.00033 -0.00054 1.92489 A28 1.89509 0.00002 0.00016 0.00004 0.00020 1.89529 A29 1.89370 0.00006 0.00016 0.00003 0.00019 1.89389 A30 1.90296 0.00002 0.00019 -0.00024 -0.00005 1.90291 A31 1.90050 0.00096 0.00105 -0.00014 0.00091 1.90141 A32 1.76713 0.00051 -0.00044 0.00151 0.00107 1.76820 A33 1.96284 -0.00087 -0.00059 -0.00234 -0.00293 1.95991 D1 -1.03930 0.00001 0.00079 0.00064 0.00142 -1.03787 D2 1.09044 -0.00004 -0.00043 0.00257 0.00213 1.09258 D3 -2.97877 0.00002 0.00081 0.00027 0.00108 -2.97770 D4 -3.12594 0.00007 0.00073 0.00128 0.00201 -3.12393 D5 -0.99620 0.00002 -0.00050 0.00322 0.00272 -0.99348 D6 1.21777 0.00008 0.00074 0.00092 0.00166 1.21944 D7 1.04546 0.00000 0.00079 0.00038 0.00117 1.04663 D8 -3.10799 -0.00006 -0.00043 0.00231 0.00188 -3.10610 D9 -0.89402 0.00000 0.00081 0.00001 0.00083 -0.89319 D10 1.10229 0.00007 0.00038 0.00107 0.00145 1.10374 D11 -0.92974 -0.00002 0.00021 0.00010 0.00031 -0.92943 D12 -3.06128 -0.00003 0.00056 -0.00076 -0.00020 -3.06148 D13 -3.04887 0.00002 -0.00067 0.00258 0.00191 -3.04697 D14 1.20228 -0.00007 -0.00084 0.00161 0.00077 1.20305 D15 -0.92926 -0.00008 -0.00049 0.00076 0.00026 -0.92900 D16 -1.11958 0.00011 -0.00058 0.00333 0.00275 -1.11683 D17 3.13157 0.00003 -0.00075 0.00236 0.00161 3.13318 D18 1.00003 0.00002 -0.00040 0.00151 0.00111 1.00114 D19 -1.14442 0.00010 0.00124 0.00161 0.00285 -1.14157 D20 3.10383 0.00008 0.00166 0.00082 0.00247 3.10630 D21 1.07964 -0.00001 0.00222 -0.00082 0.00140 1.08104 D22 -0.80067 0.00000 0.00076 -0.00181 -0.00105 -0.80172 D23 -3.00169 0.00001 0.00033 -0.00185 -0.00152 -3.00322 D24 1.19195 0.00002 0.00057 -0.00078 -0.00021 1.19174 D25 1.32335 -0.00006 0.00063 -0.00284 -0.00221 1.32114 D26 -0.87768 -0.00004 0.00020 -0.00288 -0.00268 -0.88036 D27 -2.96722 -0.00003 0.00045 -0.00182 -0.00137 -2.96859 D28 -2.93176 0.00000 0.00091 -0.00235 -0.00144 -2.93319 D29 1.15040 0.00001 0.00048 -0.00239 -0.00191 1.14849 D30 -0.93914 0.00002 0.00073 -0.00133 -0.00060 -0.93974 D31 1.14469 0.00010 -0.00004 0.00186 0.00182 1.14650 D32 -0.94584 0.00007 -0.00006 0.00150 0.00144 -0.94441 D33 -3.05492 0.00009 -0.00005 0.00169 0.00164 -3.05327 D34 -1.05357 0.00004 -0.00044 0.00146 0.00103 -1.05254 D35 3.13909 0.00001 -0.00046 0.00111 0.00065 3.13974 D36 1.03001 0.00002 -0.00044 0.00130 0.00085 1.03087 D37 -3.08627 -0.00008 -0.00003 -0.00044 -0.00047 -3.08674 D38 1.10639 -0.00011 -0.00005 -0.00080 -0.00085 1.10554 D39 -1.00269 -0.00010 -0.00003 -0.00061 -0.00064 -1.00333 D40 -2.86753 -0.00005 0.00077 -0.00345 -0.00268 -2.87021 D41 -0.81531 -0.00001 0.00087 -0.00296 -0.00210 -0.81740 D42 1.27526 0.00001 0.00079 -0.00211 -0.00131 1.27395 D43 1.89171 0.00034 0.02614 0.01261 0.03876 1.93047 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.055430 0.001800 NO RMS Displacement 0.006686 0.001200 NO Predicted change in Energy=-1.291912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.100857 -1.617986 -1.765635 2 6 0 -2.390381 -0.976453 -0.933747 3 1 0 -2.840637 -0.073052 -1.344812 4 1 0 -3.134689 -1.504840 -0.338826 5 6 0 -1.174694 -0.641805 -0.088584 6 1 0 -0.730665 -1.562373 0.297149 7 6 0 -0.122543 0.143238 -0.863796 8 1 0 -0.545042 1.103049 -1.162429 9 1 0 0.121488 -0.398208 -1.780787 10 6 0 1.152174 0.400944 -0.087071 11 1 0 0.929374 0.747712 0.921236 12 6 0 2.112093 1.337334 -0.786959 13 1 0 1.667887 2.329843 -0.856191 14 1 0 2.332711 0.984035 -1.794907 15 1 0 3.041580 1.413154 -0.226190 16 8 0 -1.525243 0.014857 1.128345 17 8 0 -2.091902 1.289146 0.820936 18 1 0 -3.010615 1.152078 1.070039 19 8 0 1.784286 -0.909373 0.069266 20 8 0 2.710368 -0.904219 0.980082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089691 0.000000 3 H 1.763856 1.089880 0.000000 4 H 1.765615 1.089550 1.774399 0.000000 5 C 2.150165 1.517954 2.162628 2.156161 0.000000 6 H 2.477014 2.147804 3.060408 2.487388 1.092426 7 C 2.798026 2.530156 2.768789 3.473438 1.524555 8 H 3.191935 2.789606 2.585775 3.766388 2.143391 9 H 2.535135 2.713177 3.011642 3.729152 2.145456 10 C 4.180415 3.894069 4.212971 4.698147 2.549832 11 H 4.690213 4.175461 4.474551 4.814390 2.716173 12 C 5.238385 5.064329 5.179762 5.983937 3.899704 13 H 5.533162 5.235184 5.132197 6.167430 4.183322 14 H 5.140807 5.185817 5.299391 6.181191 4.225729 15 H 6.164606 5.976375 6.169328 6.831813 4.692415 16 O 3.372333 2.446096 2.802588 2.655633 1.426536 17 O 3.891253 2.881135 2.665831 3.199814 2.323160 18 H 4.067181 2.988393 2.713179 3.009901 2.816209 19 O 4.354691 4.293993 4.908051 4.971663 2.975243 20 O 5.585366 5.448449 6.075330 6.022038 4.037897 6 7 8 9 10 6 H 0.000000 7 C 2.150980 0.000000 8 H 3.044552 1.090379 0.000000 9 H 2.529676 1.092514 1.755108 0.000000 10 C 2.747239 1.514800 2.128353 2.137669 0.000000 11 H 2.912337 2.158300 2.577174 3.044132 1.089298 12 C 4.202959 2.534832 2.693740 2.821757 1.512652 13 H 4.715145 2.826118 2.548698 3.269326 2.139663 14 H 4.499462 2.757205 2.948839 2.607738 2.156471 15 H 4.832958 3.468560 3.719754 3.771570 2.147971 16 O 1.951895 2.439811 2.718934 3.368293 2.965613 17 O 3.202886 2.833690 2.522131 3.809885 3.483878 18 H 3.628192 3.619176 3.326465 4.510063 4.385421 19 O 2.608317 2.369513 3.315522 2.539465 1.463195 20 O 3.569352 3.538706 4.383740 3.818474 2.295699 11 12 13 14 15 11 H 0.000000 12 C 2.159724 0.000000 13 H 2.491544 1.089581 0.000000 14 H 3.066372 1.090620 1.770418 0.000000 15 H 2.494156 1.088189 1.767556 1.774123 0.000000 16 O 2.570041 4.318281 4.415159 4.936448 4.964461 17 O 3.071045 4.501246 4.246389 5.149070 5.240657 18 H 3.963479 5.452055 5.194794 6.065253 6.194953 19 O 2.050038 2.426577 3.370837 2.713099 2.657483 20 O 2.429872 2.916321 3.862360 3.377676 2.633441 16 17 18 19 20 16 O 0.000000 17 O 1.428082 0.000000 18 H 1.871631 0.961704 0.000000 19 O 3.595668 4.519217 5.314339 0.000000 20 O 4.336713 5.281853 6.079975 1.298938 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 2.097446 -1.591067 1.804252 2 6 0 2.390099 -0.960509 0.965099 3 1 0 2.836837 -0.050806 1.365977 4 1 0 3.138225 -1.495750 0.381195 5 6 0 1.178122 -0.639516 0.109377 6 1 0 0.737511 -1.566026 -0.265904 7 6 0 0.120841 0.154311 0.868499 8 1 0 0.540295 1.118833 1.156045 9 1 0 -0.126907 -0.374926 1.791600 10 6 0 -1.150384 0.399211 0.081969 11 1 0 -0.923097 0.732501 -0.929875 12 6 0 -2.115301 1.343493 0.764158 13 1 0 -1.673045 2.337601 0.821988 14 1 0 -2.340394 1.003669 1.775744 15 1 0 -3.042090 1.410061 0.197777 16 8 0 1.533701 0.000995 -1.114679 17 8 0 2.096763 1.280327 -0.821951 18 1 0 3.016932 1.141399 -1.064570 19 8 0 -1.779597 -0.914185 -0.059534 20 8 0 -2.701114 -0.923066 -0.974940 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5235509 0.8854302 0.8519250 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 497.6083475639 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 = 497.5965379192 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003169 0.000269 0.000086 Ang= -0.36 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) = -497.867054688 A.U. after 14 cycles NFock= 14 Conv=0.10D-07 -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 0.000004701 -0.000014757 -0.000014948 2 6 0.000016693 0.000011022 0.000028848 3 1 0.000042424 -0.000024972 0.000022193 4 1 0.000008706 0.000003184 -0.000001088 5 6 0.000006757 -0.000014730 -0.000190682 6 1 -0.000045296 0.000056402 -0.000027063 7 6 -0.000040990 0.000016427 -0.000117692 8 1 -0.000055920 -0.000032665 0.000040887 9 1 0.000016695 0.000026985 0.000041030 10 6 0.000062518 -0.000096481 -0.000013108 11 1 0.000003483 0.000000027 -0.000058861 12 6 -0.000008338 0.000024069 -0.000019852 13 1 -0.000013980 -0.000015265 0.000016335 14 1 -0.000013266 -0.000007062 0.000027345 15 1 -0.000012546 -0.000016720 0.000005765 16 8 -0.000072428 0.000052351 0.000206130 17 8 0.000016757 0.000080899 -0.000019865 18 1 0.000033125 -0.000078580 -0.000006878 19 8 -0.000322232 0.000072157 -0.000260246 20 8 0.000373139 -0.000042292 0.000341749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373139 RMS 0.000099271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505243 RMS 0.000063650 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.20D-05 DEPred=-1.29D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 8.3030D-01 1.2163D-01 Trust test= 9.31D-01 RLast= 4.05D-02 DXMaxT set to 4.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00305 0.00407 0.00429 0.00474 0.00598 Eigenvalues --- 0.00660 0.01192 0.03415 0.03891 0.04095 Eigenvalues --- 0.04632 0.04828 0.05159 0.05576 0.05664 Eigenvalues --- 0.05707 0.05811 0.07632 0.07732 0.08563 Eigenvalues --- 0.12465 0.15817 0.15975 0.16000 0.16000 Eigenvalues --- 0.16008 0.16068 0.16098 0.16810 0.17538 Eigenvalues --- 0.19324 0.20269 0.22026 0.25568 0.27478 Eigenvalues --- 0.29157 0.29835 0.30295 0.31916 0.33714 Eigenvalues --- 0.33921 0.34037 0.34099 0.34133 0.34147 Eigenvalues --- 0.34224 0.34327 0.34328 0.34655 0.35138 Eigenvalues --- 0.36721 0.44295 0.51515 0.57914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.24519613D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93653 0.06085 0.00263 Iteration 1 RMS(Cart)= 0.00095633 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05922 0.00002 -0.00003 0.00013 0.00010 2.05931 R2 2.05958 -0.00005 -0.00006 0.00000 -0.00006 2.05951 R3 2.05895 -0.00001 -0.00004 0.00007 0.00003 2.05898 R4 2.86852 -0.00007 -0.00003 -0.00016 -0.00020 2.86832 R5 2.06439 -0.00008 -0.00002 -0.00015 -0.00018 2.06421 R6 2.88099 -0.00004 -0.00001 -0.00013 -0.00014 2.88085 R7 2.69576 0.00018 -0.00007 0.00064 0.00057 2.69633 R8 2.06052 -0.00002 -0.00003 0.00001 -0.00002 2.06050 R9 2.06455 -0.00004 -0.00004 -0.00003 -0.00007 2.06448 R10 2.86256 0.00006 0.00001 0.00017 0.00017 2.86273 R11 2.05848 -0.00006 -0.00004 -0.00006 -0.00011 2.05837 R12 2.85850 -0.00005 -0.00004 -0.00010 -0.00014 2.85836 R13 2.76504 0.00000 0.00000 0.00002 0.00002 2.76506 R14 2.05901 -0.00001 -0.00004 0.00006 0.00002 2.05903 R15 2.06097 -0.00003 -0.00004 0.00001 -0.00003 2.06095 R16 2.05638 -0.00001 -0.00003 0.00005 0.00001 2.05639 R17 2.69868 -0.00001 -0.00001 0.00006 0.00005 2.69873 R18 1.81736 -0.00002 -0.00011 0.00020 0.00009 1.81745 R19 2.45464 0.00051 -0.00010 0.00102 0.00092 2.45555 A1 1.88581 0.00001 0.00006 -0.00009 -0.00004 1.88577 A2 1.88898 0.00000 0.00001 0.00002 0.00003 1.88901 A3 1.91990 0.00001 0.00000 0.00005 0.00005 1.91995 A4 1.90255 0.00002 -0.00003 0.00018 0.00015 1.90270 A5 1.93705 -0.00004 -0.00005 -0.00013 -0.00018 1.93687 A6 1.92837 0.00000 0.00002 -0.00003 -0.00001 1.92836 A7 1.91383 -0.00001 -0.00003 -0.00024 -0.00027 1.91356 A8 1.96397 -0.00001 0.00005 -0.00008 -0.00003 1.96394 A9 1.96021 0.00001 0.00003 0.00009 0.00013 1.96034 A10 1.91023 0.00001 -0.00006 0.00006 0.00000 1.91023 A11 1.75847 -0.00001 -0.00002 -0.00010 -0.00012 1.75835 A12 1.94585 0.00002 0.00001 0.00025 0.00026 1.94612 A13 1.90194 -0.00005 0.00000 -0.00054 -0.00055 1.90139 A14 1.90260 0.00003 -0.00002 0.00030 0.00028 1.90287 A15 1.99065 -0.00001 0.00005 -0.00022 -0.00017 1.99049 A16 1.86808 0.00001 -0.00005 0.00034 0.00029 1.86837 A17 1.89309 0.00005 0.00006 0.00018 0.00023 1.89333 A18 1.90363 -0.00002 -0.00004 -0.00001 -0.00005 1.90358 A19 1.93550 0.00000 -0.00004 -0.00011 -0.00015 1.93535 A20 1.98459 -0.00004 0.00002 -0.00019 -0.00017 1.98442 A21 1.84001 0.00006 0.00011 0.00034 0.00044 1.84045 A22 1.94016 0.00001 0.00000 -0.00023 -0.00024 1.93992 A23 1.84891 -0.00002 -0.00008 0.00009 0.00001 1.84892 A24 1.90673 0.00000 0.00000 0.00016 0.00016 1.90689 A25 1.91195 -0.00003 0.00001 -0.00017 -0.00016 1.91179 A26 1.93419 -0.00002 -0.00002 -0.00004 -0.00006 1.93413 A27 1.92489 -0.00002 0.00003 -0.00020 -0.00016 1.92473 A28 1.89529 0.00002 -0.00001 0.00018 0.00017 1.89546 A29 1.89389 0.00002 -0.00001 0.00015 0.00014 1.89403 A30 1.90291 0.00002 0.00000 0.00008 0.00009 1.90300 A31 1.90141 -0.00004 -0.00005 0.00008 0.00004 1.90145 A32 1.76820 -0.00014 -0.00007 -0.00063 -0.00070 1.76750 A33 1.95991 0.00012 0.00018 0.00001 0.00019 1.96010 D1 -1.03787 0.00000 -0.00008 0.00065 0.00057 -1.03730 D2 1.09258 -0.00001 -0.00014 0.00050 0.00036 1.09294 D3 -2.97770 0.00001 -0.00006 0.00086 0.00080 -2.97690 D4 -3.12393 0.00000 -0.00012 0.00082 0.00070 -3.12323 D5 -0.99348 -0.00001 -0.00018 0.00066 0.00049 -0.99299 D6 1.21944 0.00002 -0.00010 0.00102 0.00093 1.22036 D7 1.04663 0.00000 -0.00007 0.00070 0.00063 1.04726 D8 -3.10610 0.00000 -0.00012 0.00055 0.00042 -3.10568 D9 -0.89319 0.00002 -0.00004 0.00090 0.00086 -0.89233 D10 1.10374 0.00001 -0.00009 0.00096 0.00087 1.10461 D11 -0.92943 0.00001 -0.00002 0.00069 0.00068 -0.92876 D12 -3.06148 0.00002 0.00002 0.00064 0.00066 -3.06082 D13 -3.04697 -0.00001 -0.00013 0.00063 0.00051 -3.04646 D14 1.20305 -0.00001 -0.00006 0.00037 0.00031 1.20336 D15 -0.92900 0.00001 -0.00002 0.00031 0.00029 -0.92871 D16 -1.11683 -0.00001 -0.00018 0.00068 0.00050 -1.11633 D17 3.13318 -0.00001 -0.00011 0.00042 0.00031 3.13349 D18 1.00114 0.00000 -0.00007 0.00036 0.00029 1.00143 D19 -1.14157 -0.00001 -0.00017 0.00027 0.00011 -1.14146 D20 3.10630 0.00001 -0.00014 0.00057 0.00043 3.10674 D21 1.08104 0.00000 -0.00006 0.00045 0.00039 1.08142 D22 -0.80172 0.00000 0.00007 -0.00098 -0.00090 -0.80262 D23 -3.00322 0.00003 0.00010 -0.00043 -0.00033 -3.00355 D24 1.19174 0.00001 0.00002 -0.00074 -0.00072 1.19101 D25 1.32114 -0.00004 0.00015 -0.00170 -0.00155 1.31959 D26 -0.88036 -0.00001 0.00017 -0.00114 -0.00097 -0.88133 D27 -2.96859 -0.00003 0.00009 -0.00146 -0.00137 -2.96996 D28 -2.93319 -0.00001 0.00010 -0.00121 -0.00111 -2.93430 D29 1.14849 0.00001 0.00013 -0.00065 -0.00053 1.14796 D30 -0.93974 0.00000 0.00005 -0.00097 -0.00092 -0.94067 D31 1.14650 -0.00003 -0.00012 0.00015 0.00004 1.14654 D32 -0.94441 -0.00003 -0.00009 0.00006 -0.00003 -0.94444 D33 -3.05327 -0.00003 -0.00010 0.00011 0.00001 -3.05327 D34 -1.05254 0.00001 -0.00007 0.00064 0.00057 -1.05197 D35 3.13974 0.00000 -0.00005 0.00054 0.00050 3.14023 D36 1.03087 0.00001 -0.00006 0.00060 0.00054 1.03141 D37 -3.08674 0.00003 0.00003 0.00057 0.00060 -3.08614 D38 1.10554 0.00002 0.00005 0.00047 0.00052 1.10606 D39 -1.00333 0.00003 0.00004 0.00053 0.00057 -1.00276 D40 -2.87021 -0.00002 0.00018 -0.00118 -0.00100 -2.87121 D41 -0.81740 0.00000 0.00014 -0.00110 -0.00096 -0.81836 D42 1.27395 0.00000 0.00009 -0.00124 -0.00115 1.27280 D43 1.93047 -0.00004 -0.00217 -0.00241 -0.00458 1.92589 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004737 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-6.426404D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.100697 -1.618116 -1.765198 2 6 0 -2.390218 -0.976204 -0.933535 3 1 0 -2.840161 -0.072869 -1.345004 4 1 0 -3.134640 -1.504263 -0.338435 5 6 0 -1.174669 -0.641316 -0.088457 6 1 0 -0.730635 -1.561870 0.297034 7 6 0 -0.122697 0.143750 -0.863742 8 1 0 -0.545564 1.103674 -1.161451 9 1 0 0.121084 -0.397193 -1.781050 10 6 0 1.152323 0.400856 -0.087135 11 1 0 0.929674 0.748123 0.920974 12 6 0 2.112312 1.336912 -0.787217 13 1 0 1.668286 2.329533 -0.856163 14 1 0 2.332509 0.983518 -1.795210 15 1 0 3.041929 1.412275 -0.226587 16 8 0 -1.525261 0.015064 1.128965 17 8 0 -2.092548 1.289220 0.822032 18 1 0 -3.011915 1.149709 1.067532 19 8 0 1.784136 -0.909554 0.069754 20 8 0 2.711447 -0.904167 0.980011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089742 0.000000 3 H 1.763847 1.089848 0.000000 4 H 1.765688 1.089566 1.774482 0.000000 5 C 2.150146 1.517849 2.162385 2.156074 0.000000 6 H 2.476496 2.147444 3.059985 2.487243 1.092332 7 C 2.798085 2.529984 2.768239 3.473283 1.524480 8 H 3.192349 2.789370 2.585173 3.765900 2.142914 9 H 2.535196 2.712964 3.010697 3.729140 2.145564 10 C 4.180225 3.893877 4.212669 4.697944 2.549709 11 H 4.690176 4.175426 4.474409 4.814353 2.716201 12 C 5.238137 5.064058 5.179344 5.983660 3.899474 13 H 5.533129 5.235011 5.131920 6.167182 4.183027 14 H 5.140303 5.185281 5.298599 6.180693 4.225327 15 H 6.164186 5.976020 6.168913 6.831449 4.692122 16 O 3.372623 2.446358 2.803073 2.655507 1.426838 17 O 3.891841 2.881452 2.666506 3.199403 2.323458 18 H 4.063931 2.985010 2.710079 3.005889 2.814170 19 O 4.354427 4.293746 4.907719 4.971383 2.975148 20 O 5.585931 5.449204 6.075944 6.022885 4.038887 6 7 8 9 10 6 H 0.000000 7 C 2.150844 0.000000 8 H 3.044102 1.090367 0.000000 9 H 2.529887 1.092476 1.755257 0.000000 10 C 2.746891 1.514892 2.128598 2.137682 0.000000 11 H 2.912386 2.158231 2.576672 3.044092 1.089242 12 C 4.202485 2.534710 2.694208 2.821314 1.512579 13 H 4.714627 2.825832 2.548934 3.268683 2.139490 14 H 4.498815 2.756969 2.949473 2.607099 2.156353 15 H 4.832386 3.468426 3.720122 3.771189 2.147795 16 O 1.951989 2.440210 2.718618 3.368768 2.966006 17 O 3.202989 2.834474 2.522259 3.810537 3.484962 18 H 3.626371 3.617921 3.324661 4.508105 4.385763 19 O 2.607920 2.369995 3.316091 2.540420 1.463207 20 O 3.570288 3.539764 4.384679 3.819746 2.296248 11 12 13 14 15 11 H 0.000000 12 C 2.159449 0.000000 13 H 2.490908 1.089592 0.000000 14 H 3.066107 1.090607 1.770525 0.000000 15 H 2.493915 1.088197 1.767660 1.774172 0.000000 16 O 2.570475 4.318677 4.415455 4.936709 4.964770 17 O 3.071872 4.502533 4.247642 5.150197 5.241907 18 H 3.964704 5.452783 5.195852 6.065128 6.196185 19 O 2.050017 2.426666 3.370820 2.713398 2.657207 20 O 2.430692 2.916246 3.862193 3.377692 2.632679 16 17 18 19 20 16 O 0.000000 17 O 1.428109 0.000000 18 H 1.871185 0.961754 0.000000 19 O 3.595686 4.519868 5.313966 0.000000 20 O 4.337841 5.283395 6.081360 1.299424 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 2.096897 -1.591173 1.804624 2 6 0 2.389734 -0.960474 0.965575 3 1 0 2.836256 -0.050808 1.366693 4 1 0 3.137955 -1.495642 0.381695 5 6 0 1.178037 -0.639248 0.109730 6 1 0 0.737316 -1.565761 -0.265141 7 6 0 0.120977 0.154945 0.868626 8 1 0 0.540922 1.119568 1.155069 9 1 0 -0.126706 -0.373532 1.792135 10 6 0 -1.150428 0.399259 0.082026 11 1 0 -0.923132 0.732780 -0.929680 12 6 0 -2.115342 1.343519 0.764090 13 1 0 -1.673115 2.337680 0.821447 14 1 0 -2.340176 1.003874 1.775779 15 1 0 -3.042188 1.409645 0.197737 16 8 0 1.533895 0.000633 -1.114925 17 8 0 2.097755 1.279805 -0.822906 18 1 0 3.018567 1.138286 -1.061753 19 8 0 -1.779528 -0.914170 -0.059788 20 8 0 -2.702180 -0.922883 -0.974741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5235369 0.8851440 0.8517648 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 497.5728079811 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 = 497.5609964575 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000132 0.000012 0.000071 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867055322 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000000215 0.000007053 0.000016849 2 6 -0.000018390 0.000014288 0.000019309 3 1 0.000003768 -0.000014098 0.000001895 4 1 0.000007303 0.000008185 -0.000015384 5 6 0.000019122 -0.000065684 -0.000067164 6 1 -0.000011721 0.000011749 0.000009647 7 6 -0.000008978 -0.000001235 0.000009721 8 1 0.000005262 -0.000004169 0.000016976 9 1 -0.000008301 0.000011869 0.000022968 10 6 0.000067138 -0.000049128 0.000023889 11 1 -0.000010653 -0.000000381 -0.000014705 12 6 0.000015583 0.000020185 -0.000013603 13 1 0.000005205 -0.000019041 0.000004938 14 1 -0.000002974 0.000006088 0.000015995 15 1 -0.000012326 0.000001233 -0.000010426 16 8 0.000021997 0.000023120 -0.000006383 17 8 -0.000068236 -0.000039199 0.000024637 18 1 0.000051636 0.000033901 -0.000025514 19 8 -0.000064451 0.000043112 -0.000028466 20 8 0.000009232 0.000012151 0.000014821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068236 RMS 0.000026415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074997 RMS 0.000015254 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= -6.34D-07 DEPred=-6.43D-07 R= 9.87D-01 Trust test= 9.87D-01 RLast= 6.71D-03 DXMaxT set to 4.94D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00300 0.00392 0.00422 0.00473 0.00594 Eigenvalues --- 0.00651 0.01193 0.03372 0.03815 0.04224 Eigenvalues --- 0.04613 0.04825 0.05161 0.05571 0.05668 Eigenvalues --- 0.05711 0.05812 0.07612 0.07774 0.08558 Eigenvalues --- 0.12484 0.15875 0.15956 0.16000 0.16001 Eigenvalues --- 0.16034 0.16058 0.16740 0.16975 0.17531 Eigenvalues --- 0.19437 0.20663 0.22298 0.25377 0.27525 Eigenvalues --- 0.29083 0.29758 0.30418 0.31646 0.33495 Eigenvalues --- 0.33923 0.34042 0.34096 0.34130 0.34148 Eigenvalues --- 0.34204 0.34315 0.34336 0.34665 0.35344 Eigenvalues --- 0.36542 0.44859 0.53481 0.55713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.51842212D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98130 0.02426 0.00093 -0.00650 Iteration 1 RMS(Cart)= 0.00037314 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 -0.00002 0.00001 -0.00004 -0.00004 2.05928 R2 2.05951 -0.00001 0.00002 -0.00005 -0.00004 2.05948 R3 2.05898 -0.00002 0.00001 -0.00005 -0.00004 2.05894 R4 2.86832 -0.00001 0.00003 -0.00007 -0.00004 2.86828 R5 2.06421 -0.00001 0.00001 -0.00006 -0.00005 2.06416 R6 2.88085 -0.00001 0.00002 -0.00006 -0.00004 2.88081 R7 2.69633 0.00000 -0.00002 0.00009 0.00008 2.69641 R8 2.06050 -0.00001 0.00001 -0.00004 -0.00003 2.06047 R9 2.06448 -0.00003 0.00001 -0.00009 -0.00008 2.06440 R10 2.86273 0.00000 0.00001 0.00003 0.00004 2.86277 R11 2.05837 -0.00001 0.00002 -0.00005 -0.00003 2.05833 R12 2.85836 0.00001 0.00003 0.00001 0.00004 2.85840 R13 2.76506 -0.00007 -0.00001 -0.00023 -0.00024 2.76482 R14 2.05903 -0.00002 0.00001 -0.00006 -0.00005 2.05898 R15 2.06095 -0.00002 0.00001 -0.00006 -0.00004 2.06090 R16 2.05639 -0.00002 0.00001 -0.00005 -0.00004 2.05635 R17 2.69873 0.00000 -0.00004 -0.00002 -0.00006 2.69868 R18 1.81745 -0.00006 0.00002 -0.00011 -0.00009 1.81736 R19 2.45555 0.00002 -0.00001 0.00013 0.00012 2.45567 A1 1.88577 0.00000 -0.00001 -0.00001 -0.00003 1.88575 A2 1.88901 0.00000 0.00000 -0.00003 -0.00004 1.88897 A3 1.91995 -0.00001 0.00000 -0.00007 -0.00007 1.91988 A4 1.90270 -0.00001 -0.00001 0.00002 0.00001 1.90272 A5 1.93687 0.00001 0.00002 0.00003 0.00004 1.93691 A6 1.92836 0.00001 0.00000 0.00007 0.00007 1.92843 A7 1.91356 -0.00001 0.00002 0.00006 0.00008 1.91364 A8 1.96394 0.00003 -0.00001 0.00009 0.00008 1.96402 A9 1.96034 0.00000 -0.00001 -0.00011 -0.00012 1.96022 A10 1.91023 0.00001 0.00003 0.00019 0.00022 1.91045 A11 1.75835 0.00001 0.00000 0.00000 0.00000 1.75834 A12 1.94612 -0.00003 -0.00002 -0.00022 -0.00024 1.94587 A13 1.90139 -0.00001 0.00001 -0.00014 -0.00012 1.90126 A14 1.90287 -0.00001 -0.00001 0.00002 0.00001 1.90289 A15 1.99049 0.00002 0.00001 0.00008 0.00009 1.99058 A16 1.86837 0.00001 -0.00001 0.00010 0.00009 1.86846 A17 1.89333 -0.00001 -0.00002 -0.00007 -0.00009 1.89324 A18 1.90358 0.00000 0.00001 0.00001 0.00002 1.90360 A19 1.93535 -0.00001 0.00000 -0.00014 -0.00014 1.93521 A20 1.98442 0.00000 0.00000 -0.00002 -0.00002 1.98440 A21 1.84045 -0.00001 -0.00002 0.00000 -0.00003 1.84043 A22 1.93992 0.00000 0.00000 -0.00001 -0.00001 1.93991 A23 1.84892 0.00000 0.00001 0.00004 0.00006 1.84897 A24 1.90689 0.00001 0.00000 0.00015 0.00016 1.90704 A25 1.91179 -0.00001 0.00001 -0.00008 -0.00008 1.91171 A26 1.93413 0.00000 0.00001 0.00000 0.00001 1.93414 A27 1.92473 0.00001 0.00001 0.00003 0.00003 1.92476 A28 1.89546 0.00000 -0.00001 0.00003 0.00002 1.89548 A29 1.89403 0.00000 -0.00001 0.00001 0.00001 1.89404 A30 1.90300 0.00000 -0.00001 0.00001 0.00001 1.90301 A31 1.90145 -0.00001 -0.00002 0.00005 0.00003 1.90147 A32 1.76750 0.00005 0.00003 0.00030 0.00033 1.76783 A33 1.96010 -0.00003 0.00000 -0.00008 -0.00008 1.96002 D1 -1.03730 0.00000 -0.00002 0.00026 0.00024 -1.03706 D2 1.09294 0.00002 0.00002 0.00061 0.00063 1.09356 D3 -2.97690 -0.00001 -0.00003 0.00029 0.00026 -2.97664 D4 -3.12323 0.00000 -0.00002 0.00031 0.00029 -3.12294 D5 -0.99299 0.00002 0.00002 0.00066 0.00068 -0.99232 D6 1.22036 -0.00001 -0.00003 0.00034 0.00031 1.22067 D7 1.04726 -0.00001 -0.00003 0.00022 0.00020 1.04746 D8 -3.10568 0.00001 0.00001 0.00057 0.00058 -3.10510 D9 -0.89233 -0.00001 -0.00003 0.00025 0.00022 -0.89212 D10 1.10461 -0.00001 -0.00002 0.00035 0.00033 1.10494 D11 -0.92876 -0.00001 -0.00002 0.00030 0.00028 -0.92847 D12 -3.06082 -0.00001 -0.00003 0.00021 0.00018 -3.06064 D13 -3.04646 0.00001 0.00002 0.00062 0.00064 -3.04582 D14 1.20336 0.00001 0.00002 0.00057 0.00060 1.20396 D15 -0.92871 0.00000 0.00001 0.00049 0.00050 -0.92821 D16 -1.11633 0.00000 0.00002 0.00061 0.00063 -1.11570 D17 3.13349 0.00000 0.00002 0.00056 0.00058 3.13408 D18 1.00143 0.00000 0.00001 0.00047 0.00048 1.00191 D19 -1.14146 0.00000 -0.00002 0.00015 0.00013 -1.14133 D20 3.10674 0.00000 -0.00004 0.00012 0.00009 3.10682 D21 1.08142 0.00000 -0.00006 0.00000 -0.00006 1.08136 D22 -0.80262 0.00000 -0.00001 -0.00044 -0.00045 -0.80307 D23 -3.00355 0.00000 -0.00001 -0.00029 -0.00030 -3.00384 D24 1.19101 -0.00001 0.00000 -0.00046 -0.00046 1.19055 D25 1.31959 0.00000 0.00000 -0.00061 -0.00061 1.31898 D26 -0.88133 0.00000 0.00000 -0.00046 -0.00046 -0.88179 D27 -2.96996 -0.00001 0.00001 -0.00063 -0.00063 -2.97058 D28 -2.93430 0.00000 -0.00001 -0.00053 -0.00054 -2.93484 D29 1.14796 0.00000 -0.00001 -0.00038 -0.00039 1.14757 D30 -0.94067 -0.00001 -0.00001 -0.00055 -0.00056 -0.94122 D31 1.14654 0.00000 0.00001 0.00004 0.00005 1.14659 D32 -0.94444 0.00000 0.00001 0.00006 0.00007 -0.94437 D33 -3.05327 0.00000 0.00001 0.00002 0.00003 -3.05324 D34 -1.05197 0.00001 0.00001 0.00026 0.00027 -1.05170 D35 3.14023 0.00001 0.00001 0.00028 0.00028 3.14052 D36 1.03141 0.00000 0.00001 0.00024 0.00025 1.03166 D37 -3.08614 -0.00001 -0.00001 0.00012 0.00011 -3.08603 D38 1.10606 0.00000 -0.00001 0.00014 0.00013 1.10619 D39 -1.00276 -0.00001 -0.00001 0.00010 0.00009 -1.00267 D40 -2.87121 0.00000 -0.00002 -0.00007 -0.00009 -2.87130 D41 -0.81836 -0.00001 -0.00002 -0.00022 -0.00024 -0.81860 D42 1.27280 0.00000 -0.00001 -0.00013 -0.00014 1.27267 D43 1.92589 0.00000 -0.00041 -0.00066 -0.00106 1.92483 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002054 0.001800 NO RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-6.343209D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.100710 -1.618455 -1.764862 2 6 0 -2.390172 -0.976270 -0.933413 3 1 0 -2.839900 -0.072990 -1.345186 4 1 0 -3.134739 -1.504038 -0.338273 5 6 0 -1.174582 -0.641432 -0.088410 6 1 0 -0.730565 -1.561926 0.297168 7 6 0 -0.122747 0.143941 -0.863527 8 1 0 -0.545730 1.103994 -1.160602 9 1 0 0.120833 -0.396555 -1.781103 10 6 0 1.152452 0.400823 -0.087100 11 1 0 0.929870 0.748132 0.920989 12 6 0 2.112417 1.336865 -0.787278 13 1 0 1.668442 2.329500 -0.855955 14 1 0 2.332337 0.983602 -1.795351 15 1 0 3.042153 1.412075 -0.226867 16 8 0 -1.525252 0.015057 1.128978 17 8 0 -2.092641 1.289114 0.821958 18 1 0 -3.012219 1.149528 1.066445 19 8 0 1.783951 -0.909609 0.069701 20 8 0 2.711497 -0.904276 0.979808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.763801 1.089829 0.000000 4 H 1.765634 1.089546 1.774458 0.000000 5 C 2.150065 1.517829 2.162382 2.156093 0.000000 6 H 2.476381 2.147468 3.059993 2.487407 1.092305 7 C 2.798354 2.530014 2.768028 3.473302 1.524458 8 H 3.192933 2.789458 2.585068 3.765770 2.142792 9 H 2.535460 2.712893 3.010093 3.729212 2.145523 10 C 4.180363 3.893946 4.212618 4.698041 2.549780 11 H 4.690303 4.175529 4.474478 4.814463 2.716337 12 C 5.238323 5.064114 5.179228 5.983727 3.899543 13 H 5.533441 5.235118 5.131905 6.167216 4.183102 14 H 5.140383 5.185183 5.298214 6.180643 4.225264 15 H 6.164299 5.976082 6.168842 6.831554 4.692218 16 O 3.372510 2.446277 2.803130 2.655357 1.426878 17 O 3.891742 2.881287 2.666502 3.199031 2.323491 18 H 4.063112 2.984191 2.709282 3.004939 2.813919 19 O 4.354156 4.293481 4.907325 4.971247 2.974867 20 O 5.585750 5.449094 6.075742 6.022917 4.038785 6 7 8 9 10 6 H 0.000000 7 C 2.150962 0.000000 8 H 3.044074 1.090353 0.000000 9 H 2.530252 1.092434 1.755270 0.000000 10 C 2.746961 1.514912 2.128539 2.137685 0.000000 11 H 2.912483 2.158135 2.576248 3.044035 1.089224 12 C 4.202566 2.534727 2.694317 2.821142 1.512600 13 H 4.714671 2.825789 2.548967 3.268390 2.139434 14 H 4.498857 2.756948 2.949690 2.606873 2.156359 15 H 4.832462 3.468443 3.720172 3.771062 2.147821 16 O 1.952001 2.440022 2.717981 3.368618 2.966101 17 O 3.202980 2.834213 2.521457 3.810101 3.485121 18 H 3.626253 3.617326 3.323459 4.507207 4.385853 19 O 2.607690 2.369890 3.315969 2.540602 1.463082 20 O 3.570194 3.539715 4.384522 3.819941 2.296127 11 12 13 14 15 11 H 0.000000 12 C 2.159445 0.000000 13 H 2.490732 1.089566 0.000000 14 H 3.066083 1.090583 1.770498 0.000000 15 H 2.494020 1.088176 1.767626 1.774140 0.000000 16 O 2.570657 4.318779 4.415460 4.936676 4.964994 17 O 3.072139 4.502714 4.247769 5.150153 5.242257 18 H 3.965140 5.452823 5.195820 6.064791 6.196532 19 O 2.049939 2.426716 3.370758 2.713557 2.657300 20 O 2.430660 2.916197 3.862032 3.377773 2.632656 16 17 18 19 20 16 O 0.000000 17 O 1.428079 0.000000 18 H 1.871364 0.961708 0.000000 19 O 3.595539 4.519760 5.313830 0.000000 20 O 4.337910 5.283523 6.081656 1.299487 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 2.096868 -1.590895 1.804859 2 6 0 2.389666 -0.960190 0.965825 3 1 0 2.835957 -0.050443 1.366965 4 1 0 3.138050 -1.495252 0.382095 5 6 0 1.177950 -0.639293 0.109918 6 1 0 0.737261 -1.565870 -0.264756 7 6 0 0.121003 0.155444 0.868355 8 1 0 0.541055 1.120281 1.153864 9 1 0 -0.126504 -0.372284 1.792290 10 6 0 -1.150560 0.399279 0.081823 11 1 0 -0.923304 0.732517 -0.929965 12 6 0 -2.115473 1.343742 0.763651 13 1 0 -1.673302 2.337933 0.820431 14 1 0 -2.340059 1.004554 1.775523 15 1 0 -3.042425 1.409532 0.197471 16 8 0 1.533919 0.000304 -1.114901 17 8 0 2.097867 1.279474 -0.823189 18 1 0 3.018892 1.137822 -1.060949 19 8 0 -1.779337 -0.914219 -0.059495 20 8 0 -2.702199 -0.923283 -0.974323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5237446 0.8851642 0.8517522 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 497.5792694001 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 = 497.5674575610 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000168 0.000006 -0.000003 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.867055393 A.U. after 12 cycles NFock= 12 Conv=0.41D-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 -0.000000938 -0.000000520 0.000002358 2 6 0.000001549 0.000001285 -0.000001015 3 1 -0.000000261 -0.000002416 -0.000000355 4 1 0.000003576 0.000002739 -0.000002315 5 6 -0.000002821 -0.000002701 -0.000029536 6 1 -0.000001319 0.000000890 0.000005565 7 6 0.000000657 -0.000005232 0.000002338 8 1 0.000002413 -0.000001846 0.000002934 9 1 -0.000000257 0.000003165 -0.000003618 10 6 0.000019809 -0.000029407 0.000009350 11 1 -0.000004995 0.000004359 0.000000999 12 6 -0.000000393 0.000000419 -0.000002961 13 1 0.000001430 -0.000002764 0.000000696 14 1 0.000000192 0.000001348 0.000002121 15 1 -0.000002731 0.000000643 -0.000001099 16 8 -0.000007710 0.000016106 0.000018681 17 8 -0.000005769 -0.000006527 0.000000528 18 1 0.000012000 -0.000003256 -0.000001161 19 8 0.000004802 0.000023862 0.000014206 20 8 -0.000019235 -0.000000148 -0.000017716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029536 RMS 0.000008983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028050 RMS 0.000005203 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= -7.05D-08 DEPred=-6.34D-08 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.82D-03 DXMaxT set to 4.94D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00283 0.00377 0.00422 0.00474 0.00596 Eigenvalues --- 0.00661 0.01196 0.03225 0.03776 0.04434 Eigenvalues --- 0.04544 0.04851 0.05165 0.05578 0.05664 Eigenvalues --- 0.05710 0.05812 0.07620 0.07733 0.08571 Eigenvalues --- 0.12490 0.15858 0.15944 0.15999 0.16001 Eigenvalues --- 0.16056 0.16109 0.16737 0.17078 0.17379 Eigenvalues --- 0.19403 0.20925 0.22332 0.26185 0.27463 Eigenvalues --- 0.28957 0.29579 0.30443 0.30738 0.32838 Eigenvalues --- 0.33943 0.34015 0.34106 0.34138 0.34142 Eigenvalues --- 0.34193 0.34286 0.34336 0.34420 0.35061 Eigenvalues --- 0.37219 0.44909 0.52472 0.59020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10213 -0.09335 -0.00917 -0.00103 0.00142 Iteration 1 RMS(Cart)= 0.00014675 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00000 0.00000 -0.00001 2.05927 R2 2.05948 0.00000 -0.00001 0.00000 -0.00001 2.05947 R3 2.05894 0.00000 -0.00001 -0.00001 -0.00002 2.05893 R4 2.86828 0.00000 -0.00001 0.00000 -0.00001 2.86827 R5 2.06416 0.00000 -0.00001 0.00000 0.00000 2.06415 R6 2.88081 0.00000 -0.00001 0.00000 -0.00001 2.88079 R7 2.69641 0.00002 0.00001 0.00005 0.00007 2.69648 R8 2.06047 0.00000 -0.00001 -0.00001 -0.00001 2.06046 R9 2.06440 0.00000 -0.00001 0.00001 0.00000 2.06440 R10 2.86277 0.00000 0.00000 0.00001 0.00001 2.86278 R11 2.05833 0.00000 -0.00001 0.00001 0.00001 2.05834 R12 2.85840 0.00000 0.00000 0.00001 0.00001 2.85841 R13 2.76482 -0.00003 -0.00002 -0.00010 -0.00012 2.76471 R14 2.05898 0.00000 -0.00001 -0.00001 -0.00001 2.05897 R15 2.06090 0.00000 -0.00001 0.00000 -0.00001 2.06089 R16 2.05635 0.00000 -0.00001 -0.00001 -0.00001 2.05634 R17 2.69868 -0.00001 0.00000 -0.00006 -0.00006 2.69862 R18 1.81736 -0.00001 -0.00001 -0.00002 -0.00003 1.81734 R19 2.45567 -0.00003 0.00002 -0.00004 -0.00002 2.45565 A1 1.88575 0.00000 0.00000 0.00001 0.00000 1.88575 A2 1.88897 0.00000 0.00000 -0.00001 -0.00002 1.88895 A3 1.91988 0.00000 -0.00001 0.00000 0.00000 1.91988 A4 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A5 1.93691 0.00000 0.00000 0.00003 0.00003 1.93694 A6 1.92843 0.00000 0.00001 -0.00002 -0.00001 1.92842 A7 1.91364 0.00000 0.00000 0.00000 0.00001 1.91364 A8 1.96402 0.00000 0.00001 0.00003 0.00004 1.96406 A9 1.96022 0.00000 -0.00001 0.00003 0.00002 1.96024 A10 1.91045 0.00000 0.00002 0.00001 0.00003 1.91048 A11 1.75834 0.00000 0.00000 -0.00008 -0.00008 1.75827 A12 1.94587 0.00000 -0.00002 -0.00001 -0.00003 1.94585 A13 1.90126 0.00000 -0.00002 -0.00003 -0.00005 1.90122 A14 1.90289 0.00000 0.00000 0.00005 0.00005 1.90294 A15 1.99058 0.00000 0.00001 0.00001 0.00001 1.99059 A16 1.86846 0.00000 0.00001 -0.00001 0.00000 1.86846 A17 1.89324 0.00000 0.00000 -0.00004 -0.00005 1.89319 A18 1.90360 0.00000 0.00000 0.00003 0.00003 1.90363 A19 1.93521 0.00000 -0.00002 -0.00004 -0.00005 1.93516 A20 1.98440 0.00000 0.00000 -0.00005 -0.00005 1.98435 A21 1.84043 0.00000 0.00000 0.00000 0.00001 1.84043 A22 1.93991 0.00000 0.00000 0.00000 0.00000 1.93990 A23 1.84897 0.00000 0.00000 0.00006 0.00006 1.84903 A24 1.90704 0.00000 0.00002 0.00003 0.00005 1.90709 A25 1.91171 0.00000 -0.00001 -0.00001 -0.00002 1.91169 A26 1.93414 0.00000 0.00000 0.00001 0.00001 1.93415 A27 1.92476 0.00000 0.00000 0.00001 0.00001 1.92477 A28 1.89548 0.00000 0.00000 -0.00001 0.00000 1.89548 A29 1.89404 0.00000 0.00000 -0.00001 -0.00001 1.89403 A30 1.90301 0.00000 0.00000 0.00000 0.00000 1.90301 A31 1.90147 0.00000 0.00001 -0.00001 0.00000 1.90147 A32 1.76783 -0.00001 0.00002 -0.00007 -0.00004 1.76779 A33 1.96002 0.00000 -0.00001 0.00001 0.00000 1.96002 D1 -1.03706 0.00000 0.00003 0.00011 0.00014 -1.03692 D2 1.09356 0.00000 0.00006 0.00014 0.00021 1.09377 D3 -2.97664 0.00000 0.00004 0.00018 0.00022 -2.97642 D4 -3.12294 0.00000 0.00004 0.00008 0.00012 -3.12282 D5 -0.99232 0.00000 0.00007 0.00012 0.00019 -0.99213 D6 1.22067 0.00000 0.00004 0.00015 0.00020 1.22087 D7 1.04746 0.00000 0.00003 0.00008 0.00011 1.04757 D8 -3.10510 0.00000 0.00006 0.00012 0.00018 -3.10492 D9 -0.89212 0.00000 0.00003 0.00015 0.00019 -0.89193 D10 1.10494 0.00000 0.00004 0.00020 0.00025 1.10518 D11 -0.92847 0.00000 0.00004 0.00021 0.00025 -0.92823 D12 -3.06064 0.00000 0.00003 0.00013 0.00016 -3.06048 D13 -3.04582 0.00000 0.00007 0.00024 0.00030 -3.04552 D14 1.20396 0.00000 0.00006 0.00024 0.00030 1.20426 D15 -0.92821 0.00000 0.00005 0.00016 0.00021 -0.92800 D16 -1.11570 0.00000 0.00006 0.00015 0.00021 -1.11549 D17 3.13408 0.00000 0.00006 0.00015 0.00021 3.13429 D18 1.00191 0.00000 0.00005 0.00007 0.00012 1.00203 D19 -1.14133 0.00000 0.00002 0.00013 0.00015 -1.14118 D20 3.10682 0.00000 0.00002 0.00016 0.00018 3.10700 D21 1.08136 0.00000 0.00001 0.00019 0.00020 1.08156 D22 -0.80307 0.00000 -0.00005 -0.00008 -0.00013 -0.80320 D23 -3.00384 0.00000 -0.00003 -0.00001 -0.00005 -3.00389 D24 1.19055 0.00000 -0.00005 -0.00003 -0.00008 1.19047 D25 1.31898 0.00000 -0.00007 -0.00015 -0.00022 1.31876 D26 -0.88179 0.00000 -0.00005 -0.00008 -0.00013 -0.88193 D27 -2.97058 0.00000 -0.00007 -0.00010 -0.00017 -2.97075 D28 -2.93484 0.00000 -0.00006 -0.00017 -0.00023 -2.93507 D29 1.14757 0.00000 -0.00004 -0.00010 -0.00014 1.14743 D30 -0.94122 0.00000 -0.00006 -0.00012 -0.00018 -0.94140 D31 1.14659 0.00000 0.00000 -0.00003 -0.00002 1.14657 D32 -0.94437 0.00000 0.00001 -0.00002 -0.00001 -0.94439 D33 -3.05324 0.00000 0.00000 -0.00004 -0.00004 -3.05327 D34 -1.05170 0.00000 0.00003 0.00006 0.00009 -1.05161 D35 3.14052 0.00000 0.00003 0.00007 0.00010 3.14061 D36 1.03166 0.00000 0.00003 0.00005 0.00008 1.03173 D37 -3.08603 0.00000 0.00002 -0.00003 -0.00001 -3.08604 D38 1.10619 0.00000 0.00002 -0.00002 0.00000 1.10619 D39 -1.00267 0.00000 0.00001 -0.00004 -0.00003 -1.00270 D40 -2.87130 0.00000 -0.00001 -0.00004 -0.00006 -2.87135 D41 -0.81860 0.00000 -0.00003 -0.00006 -0.00008 -0.81868 D42 1.27267 0.00000 -0.00002 -0.00001 -0.00003 1.27264 D43 1.92483 0.00000 -0.00001 0.00009 0.00008 1.92490 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-7.162456D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5245 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4269 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0924 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5149 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5126 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4631 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4281 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9617 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0452 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.23 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0012 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0176 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9769 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.491 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6435 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.53 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3124 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4606 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7457 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4903 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9344 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0273 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.0516 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0549 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4745 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.0683 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.8793 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.6977 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.4487 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1485 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9384 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2655 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.533 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8181 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2807 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6032 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5205 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0342 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9465 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2891 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3006 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.4194 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.6565 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.5488 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.9314 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.8555 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 69.9392 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.0149 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.9091 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.1144 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.3082 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -53.1977 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -175.3618 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.5125 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 68.9817 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.1825 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.9249 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 179.5693 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.4051 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.3934 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.0078 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.9575 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -46.0124 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -172.1075 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 68.2137 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 75.5721 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -50.5231 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -170.2018 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -168.154 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 65.7508 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -53.928 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 65.6948 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.1087 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -174.9376 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -60.2582 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 179.9384 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.1095 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -176.8166 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.38 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.4489 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -164.5133 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.9022 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 72.9184 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 110.2844 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.100710 -1.618455 -1.764862 2 6 0 -2.390172 -0.976270 -0.933413 3 1 0 -2.839900 -0.072990 -1.345186 4 1 0 -3.134739 -1.504038 -0.338273 5 6 0 -1.174582 -0.641432 -0.088410 6 1 0 -0.730565 -1.561926 0.297168 7 6 0 -0.122747 0.143941 -0.863527 8 1 0 -0.545730 1.103994 -1.160602 9 1 0 0.120833 -0.396555 -1.781103 10 6 0 1.152452 0.400823 -0.087100 11 1 0 0.929870 0.748132 0.920989 12 6 0 2.112417 1.336865 -0.787278 13 1 0 1.668442 2.329500 -0.855955 14 1 0 2.332337 0.983602 -1.795351 15 1 0 3.042153 1.412075 -0.226867 16 8 0 -1.525252 0.015057 1.128978 17 8 0 -2.092641 1.289114 0.821958 18 1 0 -3.012219 1.149528 1.066445 19 8 0 1.783951 -0.909609 0.069701 20 8 0 2.711497 -0.904276 0.979808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.763801 1.089829 0.000000 4 H 1.765634 1.089546 1.774458 0.000000 5 C 2.150065 1.517829 2.162382 2.156093 0.000000 6 H 2.476381 2.147468 3.059993 2.487407 1.092305 7 C 2.798354 2.530014 2.768028 3.473302 1.524458 8 H 3.192933 2.789458 2.585068 3.765770 2.142792 9 H 2.535460 2.712893 3.010093 3.729212 2.145523 10 C 4.180363 3.893946 4.212618 4.698041 2.549780 11 H 4.690303 4.175529 4.474478 4.814463 2.716337 12 C 5.238323 5.064114 5.179228 5.983727 3.899543 13 H 5.533441 5.235118 5.131905 6.167216 4.183102 14 H 5.140383 5.185183 5.298214 6.180643 4.225264 15 H 6.164299 5.976082 6.168842 6.831554 4.692218 16 O 3.372510 2.446277 2.803130 2.655357 1.426878 17 O 3.891742 2.881287 2.666502 3.199031 2.323491 18 H 4.063112 2.984191 2.709282 3.004939 2.813919 19 O 4.354156 4.293481 4.907325 4.971247 2.974867 20 O 5.585750 5.449094 6.075742 6.022917 4.038785 6 7 8 9 10 6 H 0.000000 7 C 2.150962 0.000000 8 H 3.044074 1.090353 0.000000 9 H 2.530252 1.092434 1.755270 0.000000 10 C 2.746961 1.514912 2.128539 2.137685 0.000000 11 H 2.912483 2.158135 2.576248 3.044035 1.089224 12 C 4.202566 2.534727 2.694317 2.821142 1.512600 13 H 4.714671 2.825789 2.548967 3.268390 2.139434 14 H 4.498857 2.756948 2.949690 2.606873 2.156359 15 H 4.832462 3.468443 3.720172 3.771062 2.147821 16 O 1.952001 2.440022 2.717981 3.368618 2.966101 17 O 3.202980 2.834213 2.521457 3.810101 3.485121 18 H 3.626253 3.617326 3.323459 4.507207 4.385853 19 O 2.607690 2.369890 3.315969 2.540602 1.463082 20 O 3.570194 3.539715 4.384522 3.819941 2.296127 11 12 13 14 15 11 H 0.000000 12 C 2.159445 0.000000 13 H 2.490732 1.089566 0.000000 14 H 3.066083 1.090583 1.770498 0.000000 15 H 2.494020 1.088176 1.767626 1.774140 0.000000 16 O 2.570657 4.318779 4.415460 4.936676 4.964994 17 O 3.072139 4.502714 4.247769 5.150153 5.242257 18 H 3.965140 5.452823 5.195820 6.064791 6.196532 19 O 2.049939 2.426716 3.370758 2.713557 2.657300 20 O 2.430660 2.916197 3.862032 3.377773 2.632656 16 17 18 19 20 16 O 0.000000 17 O 1.428079 0.000000 18 H 1.871364 0.961708 0.000000 19 O 3.595539 4.519760 5.313830 0.000000 20 O 4.337910 5.283523 6.081656 1.299487 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 2.096868 -1.590895 1.804859 2 6 0 2.389666 -0.960190 0.965825 3 1 0 2.835957 -0.050443 1.366965 4 1 0 3.138050 -1.495252 0.382095 5 6 0 1.177950 -0.639293 0.109918 6 1 0 0.737261 -1.565870 -0.264756 7 6 0 0.121003 0.155444 0.868355 8 1 0 0.541055 1.120281 1.153864 9 1 0 -0.126504 -0.372284 1.792290 10 6 0 -1.150560 0.399279 0.081823 11 1 0 -0.923304 0.732517 -0.929965 12 6 0 -2.115473 1.343742 0.763651 13 1 0 -1.673302 2.337933 0.820431 14 1 0 -2.340059 1.004554 1.775523 15 1 0 -3.042425 1.409532 0.197471 16 8 0 1.533919 0.000304 -1.114901 17 8 0 2.097867 1.279474 -0.823189 18 1 0 3.018892 1.137822 -1.060949 19 8 0 -1.779337 -0.914219 -0.059495 20 8 0 -2.702199 -0.923283 -0.974323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5237446 0.8851642 0.8517522 ********************************************************************** 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 -- -19.36727 -19.31934 -19.31715 -19.31655 -10.35216 Alpha occ. eigenvalues -- -10.35186 -10.29795 -10.28731 -10.28655 -1.30257 Alpha occ. eigenvalues -- -1.24243 -1.02950 -0.98877 -0.88670 -0.85604 Alpha occ. eigenvalues -- -0.80363 -0.71316 -0.69834 -0.63034 -0.61836 Alpha occ. eigenvalues -- -0.60308 -0.58310 -0.57679 -0.55081 -0.53742 Alpha occ. eigenvalues -- -0.50700 -0.50161 -0.49000 -0.48114 -0.47975 Alpha occ. eigenvalues -- -0.45188 -0.44083 -0.43060 -0.39603 -0.36371 Alpha occ. eigenvalues -- -0.36125 -0.35878 Alpha virt. eigenvalues -- 0.02521 0.03452 0.03711 0.04275 0.05306 Alpha virt. eigenvalues -- 0.05537 0.05716 0.06497 0.07186 0.08019 Alpha virt. eigenvalues -- 0.08132 0.08850 0.10334 0.10749 0.11285 Alpha virt. eigenvalues -- 0.11659 0.12430 0.12515 0.12955 0.13374 Alpha virt. eigenvalues -- 0.13401 0.13847 0.14588 0.14766 0.15336 Alpha virt. eigenvalues -- 0.16033 0.16140 0.16591 0.17165 0.17356 Alpha virt. eigenvalues -- 0.18526 0.19299 0.19655 0.19838 0.20622 Alpha virt. eigenvalues -- 0.20977 0.21586 0.21941 0.22172 0.22617 Alpha virt. eigenvalues -- 0.23481 0.24303 0.24560 0.25045 0.25713 Alpha virt. eigenvalues -- 0.25946 0.26879 0.27144 0.27411 0.28336 Alpha virt. eigenvalues -- 0.28632 0.28906 0.29249 0.29624 0.30117 Alpha virt. eigenvalues -- 0.30959 0.31917 0.32263 0.32459 0.32838 Alpha virt. eigenvalues -- 0.33603 0.34077 0.34726 0.35114 0.35642 Alpha virt. eigenvalues -- 0.35775 0.36633 0.37133 0.37411 0.37945 Alpha virt. eigenvalues -- 0.38542 0.39150 0.39202 0.39592 0.39839 Alpha virt. eigenvalues -- 0.40279 0.40502 0.41382 0.41506 0.42365 Alpha virt. eigenvalues -- 0.42633 0.42952 0.44195 0.44322 0.44777 Alpha virt. eigenvalues -- 0.44937 0.45110 0.45808 0.46439 0.47186 Alpha virt. eigenvalues -- 0.47728 0.47805 0.48400 0.48725 0.49774 Alpha virt. eigenvalues -- 0.50543 0.51394 0.51518 0.51958 0.52265 Alpha virt. eigenvalues -- 0.52285 0.53562 0.54127 0.54193 0.54978 Alpha virt. eigenvalues -- 0.55540 0.56102 0.57203 0.57905 0.58607 Alpha virt. eigenvalues -- 0.58891 0.59254 0.60111 0.60528 0.61014 Alpha virt. eigenvalues -- 0.62381 0.63023 0.64101 0.64263 0.64979 Alpha virt. eigenvalues -- 0.66251 0.66869 0.67499 0.69138 0.69663 Alpha virt. eigenvalues -- 0.69970 0.71598 0.72089 0.73172 0.73779 Alpha virt. eigenvalues -- 0.73976 0.74982 0.75365 0.75704 0.75770 Alpha virt. eigenvalues -- 0.76770 0.77336 0.78456 0.78912 0.79095 Alpha virt. eigenvalues -- 0.79545 0.80665 0.81530 0.81961 0.82243 Alpha virt. eigenvalues -- 0.82803 0.83422 0.84129 0.85376 0.85781 Alpha virt. eigenvalues -- 0.85815 0.86611 0.87568 0.88055 0.88909 Alpha virt. eigenvalues -- 0.89278 0.89959 0.90294 0.90778 0.91900 Alpha virt. eigenvalues -- 0.92734 0.92903 0.93469 0.94129 0.94287 Alpha virt. eigenvalues -- 0.95485 0.96085 0.96417 0.97648 0.97973 Alpha virt. eigenvalues -- 0.98393 0.98875 0.99924 1.00395 1.01318 Alpha virt. eigenvalues -- 1.01813 1.02156 1.03412 1.03998 1.04687 Alpha virt. eigenvalues -- 1.04907 1.05621 1.06289 1.06674 1.06936 Alpha virt. eigenvalues -- 1.08220 1.08789 1.08876 1.09781 1.10670 Alpha virt. eigenvalues -- 1.10945 1.11477 1.12422 1.13177 1.13648 Alpha virt. eigenvalues -- 1.14288 1.15239 1.16064 1.17299 1.17577 Alpha virt. eigenvalues -- 1.18214 1.19256 1.19473 1.19873 1.21097 Alpha virt. eigenvalues -- 1.22239 1.22371 1.23927 1.24954 1.25621 Alpha virt. eigenvalues -- 1.26197 1.27284 1.28640 1.29079 1.29877 Alpha virt. eigenvalues -- 1.30347 1.31253 1.32355 1.33162 1.33644 Alpha virt. eigenvalues -- 1.34973 1.35328 1.36364 1.36725 1.37284 Alpha virt. eigenvalues -- 1.38352 1.39013 1.40419 1.40902 1.41366 Alpha virt. eigenvalues -- 1.42710 1.42988 1.44154 1.44495 1.45941 Alpha virt. eigenvalues -- 1.46447 1.47556 1.47911 1.48701 1.49222 Alpha virt. eigenvalues -- 1.50277 1.51751 1.52719 1.53422 1.54645 Alpha virt. eigenvalues -- 1.54860 1.55794 1.56102 1.56660 1.57281 Alpha virt. eigenvalues -- 1.58414 1.58927 1.59504 1.60112 1.61091 Alpha virt. eigenvalues -- 1.61667 1.61798 1.62316 1.63949 1.64333 Alpha virt. eigenvalues -- 1.65625 1.66253 1.66772 1.67795 1.67991 Alpha virt. eigenvalues -- 1.69017 1.70293 1.71064 1.71958 1.72126 Alpha virt. eigenvalues -- 1.73514 1.74335 1.75008 1.75767 1.76509 Alpha virt. eigenvalues -- 1.77316 1.78487 1.78707 1.79875 1.80396 Alpha virt. eigenvalues -- 1.81217 1.81997 1.82304 1.83314 1.83547 Alpha virt. eigenvalues -- 1.86332 1.86783 1.88526 1.88966 1.89775 Alpha virt. eigenvalues -- 1.90113 1.91191 1.92143 1.93114 1.94314 Alpha virt. eigenvalues -- 1.95697 1.96489 1.97915 1.98579 1.99733 Alpha virt. eigenvalues -- 2.00331 2.01639 2.03022 2.04366 2.04982 Alpha virt. eigenvalues -- 2.05630 2.07341 2.07844 2.08681 2.09166 Alpha virt. eigenvalues -- 2.10230 2.11308 2.11830 2.12712 2.13951 Alpha virt. eigenvalues -- 2.14649 2.15691 2.16122 2.17348 2.18260 Alpha virt. eigenvalues -- 2.20254 2.21070 2.22312 2.22933 2.23808 Alpha virt. eigenvalues -- 2.24690 2.25613 2.26952 2.27302 2.28894 Alpha virt. eigenvalues -- 2.31345 2.31781 2.34122 2.34864 2.36335 Alpha virt. eigenvalues -- 2.37138 2.38169 2.39421 2.41516 2.43230 Alpha virt. eigenvalues -- 2.43784 2.44616 2.44934 2.46849 2.47303 Alpha virt. eigenvalues -- 2.49503 2.51995 2.53440 2.53886 2.55039 Alpha virt. eigenvalues -- 2.56664 2.56811 2.59666 2.63344 2.65428 Alpha virt. eigenvalues -- 2.65992 2.67358 2.68910 2.69757 2.72927 Alpha virt. eigenvalues -- 2.74065 2.75127 2.77258 2.79227 2.79994 Alpha virt. eigenvalues -- 2.83406 2.83906 2.85969 2.87141 2.89344 Alpha virt. eigenvalues -- 2.90381 2.91582 2.93549 2.98027 3.00238 Alpha virt. eigenvalues -- 3.01783 3.02714 3.03747 3.06632 3.08362 Alpha virt. eigenvalues -- 3.10784 3.13516 3.13936 3.17317 3.19361 Alpha virt. eigenvalues -- 3.20396 3.23044 3.23283 3.26854 3.28276 Alpha virt. eigenvalues -- 3.28665 3.31020 3.32197 3.33010 3.35709 Alpha virt. eigenvalues -- 3.37353 3.40110 3.41068 3.41390 3.42509 Alpha virt. eigenvalues -- 3.44325 3.45340 3.46251 3.46666 3.48461 Alpha virt. eigenvalues -- 3.48827 3.49645 3.50228 3.51849 3.54539 Alpha virt. eigenvalues -- 3.55534 3.57123 3.58153 3.59632 3.60308 Alpha virt. eigenvalues -- 3.62204 3.63837 3.64665 3.65371 3.66897 Alpha virt. eigenvalues -- 3.67289 3.69324 3.71394 3.71737 3.72079 Alpha virt. eigenvalues -- 3.73482 3.75224 3.76036 3.79464 3.80647 Alpha virt. eigenvalues -- 3.81457 3.82905 3.84559 3.85784 3.88730 Alpha virt. eigenvalues -- 3.89745 3.90238 3.92229 3.92817 3.94337 Alpha virt. eigenvalues -- 3.95419 3.96758 3.97786 3.98879 3.99813 Alpha virt. eigenvalues -- 4.01775 4.02479 4.04943 4.05166 4.07098 Alpha virt. eigenvalues -- 4.08144 4.09584 4.10644 4.11995 4.12580 Alpha virt. eigenvalues -- 4.13225 4.14051 4.16370 4.18284 4.19134 Alpha virt. eigenvalues -- 4.20362 4.22510 4.23353 4.24609 4.25388 Alpha virt. eigenvalues -- 4.29303 4.29342 4.32066 4.33864 4.35046 Alpha virt. eigenvalues -- 4.35850 4.38469 4.40604 4.42246 4.43333 Alpha virt. eigenvalues -- 4.43922 4.46470 4.46653 4.48700 4.50499 Alpha virt. eigenvalues -- 4.51078 4.51429 4.52118 4.53448 4.55739 Alpha virt. eigenvalues -- 4.56081 4.58249 4.59342 4.61627 4.62649 Alpha virt. eigenvalues -- 4.64296 4.64537 4.65628 4.67628 4.70546 Alpha virt. eigenvalues -- 4.73357 4.73996 4.75284 4.76915 4.80265 Alpha virt. eigenvalues -- 4.82364 4.83504 4.84897 4.86455 4.90710 Alpha virt. eigenvalues -- 4.92234 4.94731 4.95289 4.96297 4.98730 Alpha virt. eigenvalues -- 4.99682 5.00256 5.02601 5.03408 5.04837 Alpha virt. eigenvalues -- 5.07308 5.07730 5.09373 5.10685 5.14264 Alpha virt. eigenvalues -- 5.15216 5.15669 5.16920 5.18809 5.19393 Alpha virt. eigenvalues -- 5.21715 5.22379 5.23408 5.24395 5.27077 Alpha virt. eigenvalues -- 5.30682 5.31803 5.32191 5.33638 5.38161 Alpha virt. eigenvalues -- 5.39497 5.40894 5.42238 5.44824 5.47493 Alpha virt. eigenvalues -- 5.50225 5.53373 5.53957 5.56764 5.60016 Alpha virt. eigenvalues -- 5.62328 5.62997 5.65739 5.67152 5.72664 Alpha virt. eigenvalues -- 5.79135 5.81028 5.84454 5.86150 5.86848 Alpha virt. eigenvalues -- 5.88830 5.91178 5.93527 5.93863 5.97144 Alpha virt. eigenvalues -- 5.97564 6.03232 6.06176 6.10315 6.11707 Alpha virt. eigenvalues -- 6.18602 6.21598 6.23098 6.24206 6.26155 Alpha virt. eigenvalues -- 6.29560 6.32602 6.35225 6.37508 6.41119 Alpha virt. eigenvalues -- 6.43692 6.45916 6.49411 6.51894 6.54401 Alpha virt. eigenvalues -- 6.55576 6.57180 6.59058 6.61951 6.64452 Alpha virt. eigenvalues -- 6.65659 6.70160 6.72453 6.72668 6.75391 Alpha virt. eigenvalues -- 6.78705 6.79183 6.81597 6.89203 6.91122 Alpha virt. eigenvalues -- 6.91623 6.97575 6.99749 7.00565 7.02543 Alpha virt. eigenvalues -- 7.04476 7.09128 7.11452 7.15642 7.18085 Alpha virt. eigenvalues -- 7.19230 7.25913 7.28021 7.29966 7.36911 Alpha virt. eigenvalues -- 7.40028 7.47405 7.50623 7.58970 7.73956 Alpha virt. eigenvalues -- 7.81701 7.84073 7.97359 8.20047 8.32263 Alpha virt. eigenvalues -- 8.35180 13.43048 15.07824 15.14312 15.42364 Alpha virt. eigenvalues -- 17.31701 17.67430 17.81432 18.20617 19.18562 Beta occ. eigenvalues -- -19.35837 -19.31933 -19.31715 -19.29972 -10.35250 Beta occ. eigenvalues -- -10.35185 -10.29793 -10.28731 -10.28629 -1.27409 Beta occ. eigenvalues -- -1.24240 -1.02906 -0.96489 -0.87836 -0.84621 Beta occ. eigenvalues -- -0.80279 -0.71079 -0.69336 -0.62679 -0.60904 Beta occ. eigenvalues -- -0.59007 -0.57546 -0.55252 -0.54784 -0.51925 Beta occ. eigenvalues -- -0.50429 -0.49530 -0.48378 -0.47989 -0.47294 Beta occ. eigenvalues -- -0.44214 -0.43292 -0.42653 -0.39541 -0.36265 Beta occ. eigenvalues -- -0.34284 Beta virt. eigenvalues -- -0.02599 0.02523 0.03479 0.03712 0.04313 Beta virt. eigenvalues -- 0.05314 0.05576 0.05746 0.06521 0.07257 Beta virt. eigenvalues -- 0.08050 0.08189 0.08864 0.10351 0.10766 Beta virt. eigenvalues -- 0.11321 0.11716 0.12465 0.12569 0.12996 Beta virt. eigenvalues -- 0.13403 0.13428 0.14047 0.14653 0.14852 Beta virt. eigenvalues -- 0.15347 0.16042 0.16241 0.16633 0.17216 Beta virt. eigenvalues -- 0.17437 0.18574 0.19376 0.19713 0.19972 Beta virt. eigenvalues -- 0.20834 0.21164 0.21686 0.22012 0.22223 Beta virt. eigenvalues -- 0.22884 0.24037 0.24327 0.24614 0.25188 Beta virt. eigenvalues -- 0.25729 0.26050 0.27024 0.27226 0.27662 Beta virt. eigenvalues -- 0.28370 0.28725 0.29056 0.29353 0.29765 Beta virt. eigenvalues -- 0.30238 0.31047 0.31955 0.32272 0.32481 Beta virt. eigenvalues -- 0.33005 0.33662 0.34101 0.34757 0.35151 Beta virt. eigenvalues -- 0.35688 0.35846 0.36654 0.37143 0.37446 Beta virt. eigenvalues -- 0.37987 0.38596 0.39184 0.39269 0.39607 Beta virt. eigenvalues -- 0.39855 0.40358 0.40523 0.41410 0.41592 Beta virt. eigenvalues -- 0.42417 0.42649 0.43020 0.44258 0.44338 Beta virt. eigenvalues -- 0.44858 0.44981 0.45170 0.45849 0.46471 Beta virt. eigenvalues -- 0.47223 0.47785 0.47807 0.48430 0.48734 Beta virt. eigenvalues -- 0.49802 0.50565 0.51410 0.51542 0.51976 Beta virt. eigenvalues -- 0.52305 0.52315 0.53617 0.54178 0.54204 Beta virt. eigenvalues -- 0.55025 0.55614 0.56128 0.57227 0.57942 Beta virt. eigenvalues -- 0.58667 0.58927 0.59307 0.60160 0.60594 Beta virt. eigenvalues -- 0.61037 0.62415 0.63052 0.64225 0.64282 Beta virt. eigenvalues -- 0.65076 0.66279 0.66904 0.67549 0.69298 Beta virt. eigenvalues -- 0.69726 0.70096 0.71624 0.72205 0.73209 Beta virt. eigenvalues -- 0.73807 0.74000 0.75020 0.75467 0.75785 Beta virt. eigenvalues -- 0.75844 0.76861 0.77488 0.78476 0.79042 Beta virt. eigenvalues -- 0.79250 0.79707 0.80756 0.81771 0.82163 Beta virt. eigenvalues -- 0.82320 0.82876 0.83455 0.84264 0.85471 Beta virt. eigenvalues -- 0.85811 0.85879 0.86689 0.87761 0.88131 Beta virt. eigenvalues -- 0.88985 0.89384 0.90037 0.90342 0.90822 Beta virt. eigenvalues -- 0.92016 0.92874 0.93032 0.93514 0.94165 Beta virt. eigenvalues -- 0.94374 0.95566 0.96137 0.96501 0.97703 Beta virt. eigenvalues -- 0.98086 0.98492 0.98938 1.00035 1.00460 Beta virt. eigenvalues -- 1.01375 1.01851 1.02261 1.03487 1.04052 Beta virt. eigenvalues -- 1.04710 1.04959 1.05749 1.06336 1.06733 Beta virt. eigenvalues -- 1.07059 1.08280 1.08832 1.08939 1.09827 Beta virt. eigenvalues -- 1.10759 1.10972 1.11501 1.12537 1.13225 Beta virt. eigenvalues -- 1.13688 1.14330 1.15258 1.16150 1.17361 Beta virt. eigenvalues -- 1.17615 1.18244 1.19298 1.19490 1.19898 Beta virt. eigenvalues -- 1.21179 1.22278 1.22394 1.24009 1.25009 Beta virt. eigenvalues -- 1.25647 1.26202 1.27311 1.28669 1.29161 Beta virt. eigenvalues -- 1.29946 1.30405 1.31299 1.32394 1.33205 Beta virt. eigenvalues -- 1.33664 1.35136 1.35362 1.36412 1.36754 Beta virt. eigenvalues -- 1.37348 1.38674 1.39067 1.40546 1.41087 Beta virt. eigenvalues -- 1.41422 1.42983 1.43289 1.44219 1.44542 Beta virt. eigenvalues -- 1.46010 1.46514 1.47690 1.47969 1.48808 Beta virt. eigenvalues -- 1.49420 1.50335 1.51823 1.52846 1.53472 Beta virt. eigenvalues -- 1.54707 1.54922 1.55865 1.56196 1.56720 Beta virt. eigenvalues -- 1.57303 1.58483 1.58959 1.59640 1.60152 Beta virt. eigenvalues -- 1.61120 1.61716 1.61847 1.62356 1.64001 Beta virt. eigenvalues -- 1.64413 1.65671 1.66298 1.66880 1.67845 Beta virt. eigenvalues -- 1.68082 1.69056 1.70329 1.71129 1.72015 Beta virt. eigenvalues -- 1.72196 1.73595 1.74412 1.75080 1.75836 Beta virt. eigenvalues -- 1.76619 1.77403 1.78604 1.78755 1.79943 Beta virt. eigenvalues -- 1.80456 1.81315 1.82058 1.82399 1.83438 Beta virt. eigenvalues -- 1.83646 1.86389 1.86863 1.88613 1.89036 Beta virt. eigenvalues -- 1.89906 1.90187 1.91335 1.92178 1.93271 Beta virt. eigenvalues -- 1.94403 1.95732 1.96597 1.98113 1.98776 Beta virt. eigenvalues -- 1.99819 2.00465 2.01840 2.03176 2.04471 Beta virt. eigenvalues -- 2.05290 2.05959 2.07500 2.08244 2.08740 Beta virt. eigenvalues -- 2.09335 2.10426 2.11634 2.12205 2.12856 Beta virt. eigenvalues -- 2.14580 2.14994 2.16211 2.16594 2.17577 Beta virt. eigenvalues -- 2.18700 2.20502 2.21380 2.22578 2.23395 Beta virt. eigenvalues -- 2.24191 2.25041 2.25794 2.27177 2.28272 Beta virt. eigenvalues -- 2.29379 2.31576 2.32134 2.34199 2.34951 Beta virt. eigenvalues -- 2.36557 2.37322 2.38493 2.39615 2.41760 Beta virt. eigenvalues -- 2.43332 2.43908 2.45072 2.45346 2.46948 Beta virt. eigenvalues -- 2.47633 2.49736 2.52212 2.53662 2.54056 Beta virt. eigenvalues -- 2.55212 2.56884 2.57430 2.59841 2.63497 Beta virt. eigenvalues -- 2.65627 2.66108 2.67625 2.69180 2.69943 Beta virt. eigenvalues -- 2.73051 2.74232 2.75507 2.77551 2.79420 Beta virt. eigenvalues -- 2.80089 2.83764 2.84166 2.86085 2.87405 Beta virt. eigenvalues -- 2.89634 2.90532 2.91776 2.93705 2.98257 Beta virt. eigenvalues -- 3.00320 3.02270 3.02969 3.03871 3.06841 Beta virt. eigenvalues -- 3.08693 3.10863 3.13591 3.14035 3.17553 Beta virt. eigenvalues -- 3.19660 3.20568 3.23138 3.23452 3.27053 Beta virt. eigenvalues -- 3.28458 3.29379 3.31283 3.32557 3.33267 Beta virt. eigenvalues -- 3.35931 3.37417 3.40257 3.41166 3.41602 Beta virt. eigenvalues -- 3.42677 3.44415 3.45437 3.46290 3.46736 Beta virt. eigenvalues -- 3.48535 3.48951 3.49693 3.50280 3.51936 Beta virt. eigenvalues -- 3.54621 3.55763 3.57231 3.58224 3.59764 Beta virt. eigenvalues -- 3.60343 3.62253 3.63970 3.64736 3.65437 Beta virt. eigenvalues -- 3.66926 3.67335 3.69358 3.71433 3.71803 Beta virt. eigenvalues -- 3.72099 3.73499 3.75269 3.76101 3.79609 Beta virt. eigenvalues -- 3.80670 3.81509 3.82939 3.84616 3.85876 Beta virt. eigenvalues -- 3.88755 3.89772 3.90338 3.92283 3.92832 Beta virt. eigenvalues -- 3.94408 3.95486 3.96799 3.97853 3.98952 Beta virt. eigenvalues -- 3.99835 4.01863 4.02536 4.05064 4.05239 Beta virt. eigenvalues -- 4.07168 4.08238 4.09634 4.10691 4.12106 Beta virt. eigenvalues -- 4.12612 4.13325 4.14143 4.16470 4.18326 Beta virt. eigenvalues -- 4.19324 4.20456 4.22680 4.23432 4.24710 Beta virt. eigenvalues -- 4.25685 4.29389 4.29523 4.32523 4.34115 Beta virt. eigenvalues -- 4.35599 4.35884 4.38778 4.41022 4.42463 Beta virt. eigenvalues -- 4.43766 4.44059 4.46542 4.46959 4.48749 Beta virt. eigenvalues -- 4.50703 4.51483 4.51703 4.52641 4.54372 Beta virt. eigenvalues -- 4.55935 4.56131 4.58483 4.59492 4.61685 Beta virt. eigenvalues -- 4.62824 4.64402 4.64798 4.65967 4.67984 Beta virt. eigenvalues -- 4.70906 4.73434 4.74493 4.75654 4.77005 Beta virt. eigenvalues -- 4.80331 4.82456 4.83751 4.85326 4.86614 Beta virt. eigenvalues -- 4.90976 4.92354 4.95151 4.95444 4.96468 Beta virt. eigenvalues -- 4.98775 4.99719 5.00282 5.02722 5.03481 Beta virt. eigenvalues -- 5.04884 5.07429 5.07772 5.09456 5.10704 Beta virt. eigenvalues -- 5.14305 5.15267 5.15773 5.16976 5.18870 Beta virt. eigenvalues -- 5.19435 5.21767 5.22410 5.23469 5.24433 Beta virt. eigenvalues -- 5.27128 5.30735 5.31864 5.32279 5.33680 Beta virt. eigenvalues -- 5.38270 5.39544 5.40931 5.42274 5.44880 Beta virt. eigenvalues -- 5.47523 5.50268 5.53462 5.53976 5.56834 Beta virt. eigenvalues -- 5.60069 5.62390 5.63051 5.65849 5.67218 Beta virt. eigenvalues -- 5.72877 5.80081 5.81120 5.84529 5.86187 Beta virt. eigenvalues -- 5.87019 5.89149 5.91272 5.93674 5.94434 Beta virt. eigenvalues -- 5.97611 5.98757 6.03943 6.07054 6.10603 Beta virt. eigenvalues -- 6.11891 6.18922 6.23774 6.25311 6.25760 Beta virt. eigenvalues -- 6.29396 6.30119 6.32705 6.35777 6.38511 Beta virt. eigenvalues -- 6.41555 6.44941 6.46442 6.50716 6.52875 Beta virt. eigenvalues -- 6.55017 6.55763 6.57932 6.59174 6.63876 Beta virt. eigenvalues -- 6.65116 6.66989 6.70890 6.72657 6.73898 Beta virt. eigenvalues -- 6.75620 6.81633 6.84228 6.84322 6.89308 Beta virt. eigenvalues -- 6.91345 6.92793 6.98556 7.00183 7.02742 Beta virt. eigenvalues -- 7.04388 7.06126 7.09330 7.11647 7.16387 Beta virt. eigenvalues -- 7.19919 7.22183 7.26542 7.28669 7.32478 Beta virt. eigenvalues -- 7.37201 7.41519 7.49462 7.51627 7.58995 Beta virt. eigenvalues -- 7.73978 7.82630 7.84156 7.98594 8.20053 Beta virt. eigenvalues -- 8.33273 8.35211 13.45943 15.09126 15.14366 Beta virt. eigenvalues -- 15.42411 17.31711 17.67447 17.81421 18.20629 Beta virt. eigenvalues -- 19.18564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375546 0.447649 -0.006473 -0.002341 -0.011874 -0.004333 2 C 0.447649 6.487467 0.394039 0.420368 -0.355556 -0.179401 3 H -0.006473 0.394039 0.428431 -0.020490 -0.031523 -0.000885 4 H -0.002341 0.420368 -0.020490 0.380977 -0.025876 -0.027388 5 C -0.011874 -0.355556 -0.031523 -0.025876 5.945620 0.215248 6 H -0.004333 -0.179401 -0.000885 -0.027388 0.215248 0.643045 7 C 0.007247 0.180582 -0.032152 0.007771 -0.127002 -0.095518 8 H 0.003270 -0.046880 -0.032633 -0.002965 -0.054386 -0.002608 9 H -0.016626 -0.085898 -0.011128 0.004863 0.030407 0.020237 10 C 0.000870 -0.047452 0.002745 0.000026 0.070165 -0.001742 11 H -0.000974 -0.009246 0.000600 -0.000565 0.004638 0.009816 12 C -0.000227 -0.001972 0.002708 -0.000401 -0.015136 0.005864 13 H -0.000214 0.000838 0.000933 0.000074 0.003532 0.000339 14 H 0.000236 0.000474 -0.000131 -0.000020 0.001802 0.001032 15 H 0.000296 0.001140 -0.000001 -0.000045 -0.002162 -0.000922 16 O -0.002863 0.064761 0.008020 0.004142 -0.303693 -0.007528 17 O -0.004460 -0.022888 0.017180 0.000509 -0.063802 0.009761 18 H 0.000931 0.005376 0.006814 -0.000901 -0.004988 0.002762 19 O 0.000723 0.006537 0.001163 -0.000260 0.007651 -0.038609 20 O 0.000003 -0.001333 0.000051 -0.000129 -0.002183 0.011043 7 8 9 10 11 12 1 H 0.007247 0.003270 -0.016626 0.000870 -0.000974 -0.000227 2 C 0.180582 -0.046880 -0.085898 -0.047452 -0.009246 -0.001972 3 H -0.032152 -0.032633 -0.011128 0.002745 0.000600 0.002708 4 H 0.007771 -0.002965 0.004863 0.000026 -0.000565 -0.000401 5 C -0.127002 -0.054386 0.030407 0.070165 0.004638 -0.015136 6 H -0.095518 -0.002608 0.020237 -0.001742 0.009816 0.005864 7 C 6.201681 0.384953 0.115253 -0.140372 -0.034739 0.020947 8 H 0.384953 0.608674 -0.083717 -0.025049 -0.019881 -0.015795 9 H 0.115253 -0.083717 0.831628 -0.118803 0.049039 -0.074279 10 C -0.140372 -0.025049 -0.118803 5.893551 0.298892 -0.233595 11 H -0.034739 -0.019881 0.049039 0.298892 0.574669 -0.144418 12 C 0.020947 -0.015795 -0.074279 -0.233595 -0.144418 6.272341 13 H 0.000063 -0.019490 0.007724 0.024545 0.014736 0.383686 14 H -0.027735 -0.003683 -0.033966 -0.026501 -0.021390 0.415571 15 H 0.001808 0.007581 -0.012003 -0.056999 -0.039109 0.441668 16 O 0.043347 0.018589 -0.025309 0.045605 -0.010785 0.002012 17 O -0.058646 -0.028176 0.028160 0.003720 0.009398 0.002713 18 H 0.013672 0.000957 -0.001646 -0.001226 -0.000214 -0.000717 19 O 0.035103 -0.000740 -0.016000 -0.047794 -0.053055 0.069601 20 O -0.016061 -0.003623 -0.001965 -0.155621 0.076971 0.019097 13 14 15 16 17 18 1 H -0.000214 0.000236 0.000296 -0.002863 -0.004460 0.000931 2 C 0.000838 0.000474 0.001140 0.064761 -0.022888 0.005376 3 H 0.000933 -0.000131 -0.000001 0.008020 0.017180 0.006814 4 H 0.000074 -0.000020 -0.000045 0.004142 0.000509 -0.000901 5 C 0.003532 0.001802 -0.002162 -0.303693 -0.063802 -0.004988 6 H 0.000339 0.001032 -0.000922 -0.007528 0.009761 0.002762 7 C 0.000063 -0.027735 0.001808 0.043347 -0.058646 0.013672 8 H -0.019490 -0.003683 0.007581 0.018589 -0.028176 0.000957 9 H 0.007724 -0.033966 -0.012003 -0.025309 0.028160 -0.001646 10 C 0.024545 -0.026501 -0.056999 0.045605 0.003720 -0.001226 11 H 0.014736 -0.021390 -0.039109 -0.010785 0.009398 -0.000214 12 C 0.383686 0.415571 0.441668 0.002012 0.002713 -0.000717 13 H 0.367669 -0.009060 -0.017408 -0.002655 0.002584 -0.000359 14 H -0.009060 0.439239 -0.014673 0.001225 0.000370 -0.000007 15 H -0.017408 -0.014673 0.403592 0.001151 -0.000205 -0.000021 16 O -0.002655 0.001225 0.001151 8.850958 -0.177434 0.014694 17 O 0.002584 0.000370 -0.000205 -0.177434 8.421254 0.154397 18 H -0.000359 -0.000007 -0.000021 0.014694 0.154397 0.679971 19 O -0.006318 0.027930 0.009680 -0.002844 -0.003585 0.000185 20 O -0.001499 0.011141 -0.009201 -0.002558 0.000511 0.000012 19 20 1 H 0.000723 0.000003 2 C 0.006537 -0.001333 3 H 0.001163 0.000051 4 H -0.000260 -0.000129 5 C 0.007651 -0.002183 6 H -0.038609 0.011043 7 C 0.035103 -0.016061 8 H -0.000740 -0.003623 9 H -0.016000 -0.001965 10 C -0.047794 -0.155621 11 H -0.053055 0.076971 12 C 0.069601 0.019097 13 H -0.006318 -0.001499 14 H 0.027930 0.011141 15 H 0.009680 -0.009201 16 O -0.002844 -0.002558 17 O -0.003585 0.000511 18 H 0.000185 0.000012 19 O 8.540121 -0.305037 20 O -0.305037 8.790008 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000274 -0.002281 -0.000877 0.000513 0.001119 0.000739 2 C -0.002281 0.028366 0.008186 -0.002144 -0.014090 -0.012416 3 H -0.000877 0.008186 0.004750 -0.001286 -0.003872 -0.002492 4 H 0.000513 -0.002144 -0.001286 0.000668 0.000459 0.000748 5 C 0.001119 -0.014090 -0.003872 0.000459 0.022013 0.002152 6 H 0.000739 -0.012416 -0.002492 0.000748 0.002152 0.015190 7 C -0.000129 0.010414 0.000682 0.000244 -0.008132 -0.011258 8 H 0.000283 0.001823 -0.000189 0.000164 -0.001163 -0.000949 9 H -0.000196 -0.012425 -0.002011 -0.000104 0.004899 0.008120 10 C 0.000687 -0.007705 -0.002748 0.000553 -0.002897 0.004722 11 H -0.000029 -0.001266 -0.000144 -0.000006 -0.006033 0.002634 12 C -0.000018 0.001039 0.000094 0.000024 0.003036 -0.000884 13 H -0.000012 0.000139 0.000075 -0.000015 -0.000147 -0.000091 14 H 0.000012 0.000145 -0.000019 0.000011 -0.000434 -0.000138 15 H -0.000002 0.000024 -0.000011 0.000013 0.001071 0.000088 16 O 0.000042 0.001557 0.000080 0.000134 -0.000170 -0.001025 17 O 0.000126 -0.001213 -0.000702 0.000066 -0.001139 0.000710 18 H 0.000003 -0.000356 -0.000014 -0.000012 0.000249 0.000136 19 O -0.000361 0.002551 0.000606 -0.000080 0.002842 -0.006425 20 O 0.000055 -0.000680 -0.000094 -0.000027 -0.003941 0.001812 7 8 9 10 11 12 1 H -0.000129 0.000283 -0.000196 0.000687 -0.000029 -0.000018 2 C 0.010414 0.001823 -0.012425 -0.007705 -0.001266 0.001039 3 H 0.000682 -0.000189 -0.002011 -0.002748 -0.000144 0.000094 4 H 0.000244 0.000164 -0.000104 0.000553 -0.000006 0.000024 5 C -0.008132 -0.001163 0.004899 -0.002897 -0.006033 0.003036 6 H -0.011258 -0.000949 0.008120 0.004722 0.002634 -0.000884 7 C 0.047249 -0.002499 -0.016682 -0.026656 -0.002438 -0.001933 8 H -0.002499 -0.001259 0.005878 0.001771 0.004125 -0.007723 9 H -0.016682 0.005878 0.007556 -0.002344 -0.001132 0.009499 10 C -0.026656 0.001771 -0.002344 -0.027252 -0.002494 0.030308 11 H -0.002438 0.004125 -0.001132 -0.002494 0.000100 0.016599 12 C -0.001933 -0.007723 0.009499 0.030308 0.016599 -0.016640 13 H 0.000458 0.000698 -0.001281 -0.010135 -0.003811 0.011787 14 H 0.003402 -0.000115 0.002058 0.008166 0.003014 -0.012814 15 H -0.002814 -0.001326 0.000740 0.012717 0.003746 -0.008594 16 O 0.001451 -0.000257 -0.000433 -0.001576 -0.000620 -0.000229 17 O 0.000275 -0.000451 0.000611 0.001746 0.000366 -0.000256 18 H -0.000237 0.000115 0.000025 0.000040 0.000001 0.000042 19 O 0.017984 0.001575 -0.004500 0.022139 -0.011491 -0.026750 20 O 0.000322 -0.000193 0.000190 -0.007390 0.003537 0.007155 13 14 15 16 17 18 1 H -0.000012 0.000012 -0.000002 0.000042 0.000126 0.000003 2 C 0.000139 0.000145 0.000024 0.001557 -0.001213 -0.000356 3 H 0.000075 -0.000019 -0.000011 0.000080 -0.000702 -0.000014 4 H -0.000015 0.000011 0.000013 0.000134 0.000066 -0.000012 5 C -0.000147 -0.000434 0.001071 -0.000170 -0.001139 0.000249 6 H -0.000091 -0.000138 0.000088 -0.001025 0.000710 0.000136 7 C 0.000458 0.003402 -0.002814 0.001451 0.000275 -0.000237 8 H 0.000698 -0.000115 -0.001326 -0.000257 -0.000451 0.000115 9 H -0.001281 0.002058 0.000740 -0.000433 0.000611 0.000025 10 C -0.010135 0.008166 0.012717 -0.001576 0.001746 0.000040 11 H -0.003811 0.003014 0.003746 -0.000620 0.000366 0.000001 12 C 0.011787 -0.012814 -0.008594 -0.000229 -0.000256 0.000042 13 H -0.003586 0.002173 0.003495 0.000079 -0.000058 0.000007 14 H 0.002173 -0.000408 -0.003418 -0.000058 -0.000013 0.000005 15 H 0.003495 -0.003418 -0.005368 -0.000034 0.000023 -0.000006 16 O 0.000079 -0.000058 -0.000034 0.000243 -0.000341 0.000104 17 O -0.000058 -0.000013 0.000023 -0.000341 0.000736 0.000007 18 H 0.000007 0.000005 -0.000006 0.000104 0.000007 -0.000053 19 O 0.001378 0.001566 -0.009699 0.001276 -0.000348 -0.000054 20 O 0.000335 -0.002845 0.006009 -0.000259 0.000117 0.000023 19 20 1 H -0.000361 0.000055 2 C 0.002551 -0.000680 3 H 0.000606 -0.000094 4 H -0.000080 -0.000027 5 C 0.002842 -0.003941 6 H -0.006425 0.001812 7 C 0.017984 0.000322 8 H 0.001575 -0.000193 9 H -0.004500 0.000190 10 C 0.022139 -0.007390 11 H -0.011491 0.003537 12 C -0.026750 0.007155 13 H 0.001378 0.000335 14 H 0.001566 -0.002845 15 H -0.009699 0.006009 16 O 0.001276 -0.000259 17 O -0.000348 0.000117 18 H -0.000054 0.000023 19 O 0.455022 -0.159986 20 O -0.159986 0.864654 Mulliken charges and spin densities: 1 2 1 H 0.213614 -0.000050 2 C -1.258604 -0.000333 3 H 0.272730 0.000014 4 H 0.262651 -0.000076 5 C 0.719116 -0.004177 6 H 0.439787 0.001371 7 C -0.480201 0.009702 8 H 0.315602 0.000307 9 H 0.394028 -0.001532 10 C 0.515037 -0.008349 11 H 0.295616 0.004657 12 C -1.149667 0.003743 13 H 0.250279 0.001487 14 H 0.238146 0.000290 15 H 0.285832 -0.003345 16 O -0.518836 -0.000035 17 O -0.291359 0.000262 18 H 0.130307 0.000025 19 O -0.224451 0.287244 20 O -0.409627 0.708795 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.509609 -0.000445 5 C 1.158903 -0.002805 7 C 0.229429 0.008476 10 C 0.810653 -0.003692 12 C -0.375410 0.002175 16 O -0.518836 -0.000035 17 O -0.161052 0.000287 19 O -0.224451 0.287244 20 O -0.409627 0.708795 Electronic spatial extent (au): = 1492.2970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9521 Y= 1.0473 Z= 2.2124 Tot= 3.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8097 YY= -55.1897 ZZ= -55.8453 XY= -4.4624 XZ= -3.1598 YZ= -0.8782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8052 YY= -0.5748 ZZ= -1.2304 XY= -4.4624 XZ= -3.1598 YZ= -0.8782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.3779 YYY= -0.9727 ZZZ= -6.5115 XYY= 4.9235 XXY= 17.6018 XXZ= -3.4120 XZZ= 1.5754 YZZ= -0.3293 YYZ= -1.6987 XYZ= -0.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.9671 YYYY= -344.4712 ZZZZ= -287.8479 XXXY= 29.8105 XXXZ= -64.4559 YYYX= 15.0716 YYYZ= 1.2128 ZZZX= -8.7581 ZZZY= -5.6858 XXYY= -262.3097 XXZZ= -250.6936 YYZZ= -105.4198 XXYZ= -17.8549 YYXZ= -4.8008 ZZXY= 10.1280 N-N= 4.975674575610D+02 E-N=-2.162194182189D+03 KE= 4.950197488594D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00693 -0.00247 -0.00231 2 C(13) 0.00002 0.02706 0.00966 0.00903 3 H(1) 0.00004 0.16297 0.05815 0.05436 4 H(1) 0.00001 0.05107 0.01822 0.01703 5 C(13) 0.00025 0.28620 0.10212 0.09546 6 H(1) 0.00011 0.51210 0.18273 0.17082 7 C(13) 0.00013 0.14909 0.05320 0.04973 8 H(1) -0.00038 -1.68122 -0.59990 -0.56079 9 H(1) -0.00016 -0.70687 -0.25223 -0.23578 10 C(13) -0.01000 -11.23803 -4.01001 -3.74860 11 H(1) 0.00300 13.42706 4.79111 4.47878 12 C(13) 0.00570 6.41217 2.28802 2.13887 13 H(1) -0.00012 -0.52635 -0.18781 -0.17557 14 H(1) -0.00020 -0.91064 -0.32494 -0.30376 15 H(1) -0.00029 -1.28425 -0.45825 -0.42838 16 O(17) 0.00071 -0.43276 -0.15442 -0.14435 17 O(17) -0.00001 0.00803 0.00287 0.00268 18 H(1) 0.00000 -0.01529 -0.00546 -0.00510 19 O(17) 0.04006 -24.28509 -8.66552 -8.10063 20 O(17) 0.03976 -24.10094 -8.59981 -8.03921 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001452 -0.001093 -0.000359 2 Atom 0.002135 -0.001343 -0.000791 3 Atom 0.001310 -0.000774 -0.000536 4 Atom 0.001615 -0.000835 -0.000780 5 Atom 0.006102 -0.002741 -0.003361 6 Atom 0.009301 -0.004320 -0.004981 7 Atom 0.003521 -0.003068 -0.000453 8 Atom 0.001433 -0.000379 -0.001055 9 Atom 0.001789 -0.004205 0.002416 10 Atom -0.000625 0.009404 -0.008779 11 Atom 0.001387 0.007909 -0.009297 12 Atom -0.000048 0.011611 -0.011563 13 Atom -0.002226 0.004957 -0.002731 14 Atom -0.004895 0.000710 0.004184 15 Atom -0.005761 0.010577 -0.004816 16 Atom 0.004599 -0.002237 -0.002363 17 Atom 0.001545 -0.000109 -0.001435 18 Atom 0.001216 -0.000459 -0.000756 19 Atom 0.322694 -0.621829 0.299135 20 Atom 0.597686 -1.169156 0.571470 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000425 0.001410 -0.000234 2 Atom -0.000010 0.001185 0.000029 3 Atom 0.000383 0.000818 0.000142 4 Atom -0.000286 0.000425 -0.000042 5 Atom 0.001786 0.002128 0.000663 6 Atom -0.003079 0.001045 0.000007 7 Atom 0.004665 0.006279 0.002678 8 Atom 0.002857 0.002192 0.001671 9 Atom 0.001655 0.006418 0.001937 10 Atom 0.010051 0.005179 0.006253 11 Atom 0.013524 -0.001069 -0.003442 12 Atom -0.014316 -0.003054 0.010816 13 Atom 0.001972 0.000621 0.002915 14 Atom -0.000519 -0.001180 0.006646 15 Atom -0.003893 0.000237 0.007215 16 Atom 0.001015 -0.001566 -0.000086 17 Atom 0.001583 -0.000196 -0.000285 18 Atom 0.000771 -0.000178 -0.000073 19 Atom -0.404793 -1.158609 0.439701 20 Atom -0.824029 -2.116410 0.812366 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.620 -0.221 -0.207 0.1039 0.9890 0.1056 1 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 -0.4844 -0.0424 0.8738 Bcc 0.0023 1.223 0.436 0.408 0.8686 -0.1419 0.4747 Baa -0.0014 -0.181 -0.065 -0.060 0.0725 0.9761 -0.2047 2 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 -0.3260 0.2172 0.9201 Bcc 0.0026 0.343 0.122 0.114 0.9426 0.0000 0.3340 Baa -0.0008 -0.453 -0.162 -0.151 -0.3850 0.4609 0.7996 3 H(1) Bbb -0.0008 -0.448 -0.160 -0.149 0.0303 0.8722 -0.4882 Bcc 0.0017 0.901 0.321 0.300 0.9224 0.1638 0.3498 Baa -0.0009 -0.464 -0.166 -0.155 0.1661 0.9219 -0.3500 4 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 -0.1158 0.3707 0.9215 Bcc 0.0017 0.918 0.328 0.306 0.9793 -0.1125 0.1683 Baa -0.0039 -0.524 -0.187 -0.175 -0.1435 -0.3138 0.9386 5 C(13) Bbb -0.0030 -0.405 -0.145 -0.135 -0.2458 0.9300 0.2733 Bcc 0.0069 0.929 0.332 0.310 0.9586 0.1915 0.2106 Baa -0.0052 -2.799 -0.999 -0.934 -0.1872 -0.6280 0.7554 6 H(1) Bbb -0.0048 -2.555 -0.912 -0.852 0.1155 0.7496 0.6517 Bcc 0.0100 5.354 1.910 1.786 0.9755 -0.2092 0.0678 Baa -0.0057 -0.764 -0.273 -0.255 -0.6073 0.7041 0.3680 7 C(13) Bbb -0.0046 -0.614 -0.219 -0.205 -0.2407 -0.6045 0.7594 Bcc 0.0103 1.378 0.492 0.460 0.7571 0.3726 0.5366 Baa -0.0025 -1.327 -0.474 -0.443 -0.4472 0.8430 -0.2990 8 H(1) Bbb -0.0023 -1.244 -0.444 -0.415 -0.5188 0.0278 0.8545 Bcc 0.0048 2.571 0.917 0.858 0.7286 0.5372 0.4249 Baa -0.0047 -2.528 -0.902 -0.843 0.1006 0.9339 -0.3431 9 H(1) Bbb -0.0043 -2.283 -0.815 -0.762 0.7302 -0.3035 -0.6122 Bcc 0.0090 4.811 1.717 1.605 0.6758 0.1889 0.7124 Baa -0.0114 -1.535 -0.548 -0.512 -0.3386 -0.1168 0.9337 10 C(13) Bbb -0.0066 -0.886 -0.316 -0.295 0.7876 -0.5780 0.2133 Bcc 0.0180 2.421 0.864 0.807 0.5148 0.8076 0.2877 Baa -0.0108 -5.752 -2.052 -1.919 -0.4532 0.4677 0.7589 11 H(1) Bbb -0.0082 -4.365 -1.558 -1.456 0.6499 -0.4093 0.6404 Bcc 0.0190 10.117 3.610 3.375 0.6101 0.7834 -0.1185 Baa -0.0164 -2.202 -0.786 -0.735 -0.2350 -0.4521 0.8604 12 C(13) Bbb -0.0080 -1.077 -0.384 -0.359 0.8275 0.3713 0.4211 Bcc 0.0244 3.279 1.170 1.094 -0.5099 0.8110 0.2869 Baa -0.0037 -1.981 -0.707 -0.661 0.0378 -0.3262 0.9445 13 H(1) Bbb -0.0027 -1.450 -0.518 -0.484 0.9719 -0.2077 -0.1106 Bcc 0.0064 3.431 1.224 1.145 0.2322 0.9222 0.3092 Baa -0.0051 -2.741 -0.978 -0.914 0.9147 -0.2654 0.3049 14 H(1) Bbb -0.0043 -2.288 -0.817 -0.763 0.3947 0.7488 -0.5324 Bcc 0.0094 5.029 1.795 1.678 -0.0871 0.6073 0.7897 Baa -0.0088 -4.684 -1.671 -1.562 -0.5558 -0.3862 0.7362 15 H(1) Bbb -0.0053 -2.819 -1.006 -0.940 0.8124 -0.0642 0.5796 Bcc 0.0141 7.504 2.677 2.503 -0.1765 0.9202 0.3494 Baa -0.0027 0.198 0.071 0.066 0.2400 -0.3248 0.9148 16 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.0585 0.9358 0.3476 Bcc 0.0051 -0.367 -0.131 -0.122 0.9690 0.1369 -0.2056 Baa -0.0015 0.109 0.039 0.036 -0.0960 0.3023 0.9484 17 O(17) Bbb -0.0010 0.074 0.026 0.025 -0.5164 0.7994 -0.3071 Bcc 0.0025 -0.183 -0.065 -0.061 0.8509 0.5192 -0.0794 Baa -0.0008 -0.413 -0.147 -0.138 -0.0201 0.2742 0.9615 18 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 -0.3713 0.8908 -0.2618 Bcc 0.0015 0.818 0.292 0.273 0.9283 0.3623 -0.0839 Baa -0.8571 62.020 22.130 20.688 0.6062 -0.3188 0.7286 19 O(17) Bbb -0.7709 55.783 19.905 18.607 0.4043 0.9124 0.0629 Bcc 1.6280 -117.803 -42.035 -39.295 0.6849 -0.2565 -0.6820 Baa -1.5323 110.879 39.564 36.985 0.7204 0.0989 0.6865 20 O(17) Bbb -1.4883 107.690 38.426 35.922 0.1156 0.9588 -0.2594 Bcc 3.0206 -218.569 -77.991 -72.907 0.6839 -0.2662 -0.6793 --------------------------------------------------------------------------------- 1\1\GINC-NODE372\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-2.100710 4234,-1.6184548221,-1.764862148\C,-2.3901717744,-0.9762700363,-0.93341 3336\H,-2.8399004484,-0.0729896736,-1.3451858551\H,-3.1347393766,-1.50 40376355,-0.3382730113\C,-1.1745816436,-0.6414316231,-0.0884104651\H,- 0.7305647405,-1.5619256035,0.2971682678\C,-0.1227471061,0.1439411592,- 0.8635272074\H,-0.5457301323,1.1039937551,-1.1606021421\H,0.1208325796 ,-0.3965552944,-1.7811027289\C,1.1524515125,0.400823311,-0.0870997869\ H,0.9298695351,0.7481317446,0.9209888331\C,2.1124167478,1.3368653689,- 0.7872782172\H,1.6684418094,2.3295000037,-0.8559549338\H,2.3323366711, 0.9836018264,-1.795351241\H,3.042152968,1.4120754119,-0.2268665412\O,- 1.5252520403,0.015057221,1.1289777377\O,-2.0926409407,1.2891135139,0.8 219581444\H,-3.0122188846,1.1495279429,1.0664454402\O,1.7839506989,-0. 909608801,0.0697005932\O,2.7114969885,-0.9042757692,0.9798075976\\Vers ion=EM64L-G09RevD.01\State=2-A\HF=-497.8670554\S2=0.754605\S2-1=0.\S2A =0.750014\RMSD=4.062e-09\RMSF=8.983e-06\Dipole=-1.1665223,0.3979045,-0 .8702174\Quadrupole=1.3078584,-0.399285,-0.9085734,3.2895883,-2.408766 2,0.6253002\PG=C01 [X(C5H11O4)]\\@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 1 days 19 hours 18 minutes 3.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 01:21:23 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r019.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-2.1007104234,-1.6184548221,-1.764862148 C,0,-2.3901717744,-0.9762700363,-0.933413336 H,0,-2.8399004484,-0.0729896736,-1.3451858551 H,0,-3.1347393766,-1.5040376355,-0.3382730113 C,0,-1.1745816436,-0.6414316231,-0.0884104651 H,0,-0.7305647405,-1.5619256035,0.2971682678 C,0,-0.1227471061,0.1439411592,-0.8635272074 H,0,-0.5457301323,1.1039937551,-1.1606021421 H,0,0.1208325796,-0.3965552944,-1.7811027289 C,0,1.1524515125,0.400823311,-0.0870997869 H,0,0.9298695351,0.7481317446,0.9209888331 C,0,2.1124167478,1.3368653689,-0.7872782172 H,0,1.6684418094,2.3295000037,-0.8559549338 H,0,2.3323366711,0.9836018264,-1.795351241 H,0,3.042152968,1.4120754119,-0.2268665412 O,0,-1.5252520403,0.015057221,1.1289777377 O,0,-2.0926409407,1.2891135139,0.8219581444 H,0,-3.0122188846,1.1495279429,1.0664454402 O,0,1.7839506989,-0.909608801,0.0697005932 O,0,2.7114969885,-0.9042757692,0.9798075976 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5178 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0923 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5245 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4269 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0924 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5149 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5126 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4631 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4281 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9617 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2995 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.0452 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.23 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0012 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.0176 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9769 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.491 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.6435 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 112.53 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 112.3124 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4606 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 100.7457 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 111.4903 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.9344 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.0273 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 114.0516 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.0549 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.4745 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.0683 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 110.8793 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.6977 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 105.4487 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 111.1485 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.9384 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.2655 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.533 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.8181 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.2807 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6032 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.5205 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.0342 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.9465 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.2891 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.3006 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -59.4194 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 62.6565 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -170.5488 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.9314 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -56.8555 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 69.9392 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.0149 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -177.9091 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -51.1144 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 63.3082 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -53.1977 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -175.3618 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -174.5125 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 68.9817 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) -53.1825 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -63.9249 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 179.5693 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) 57.4051 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) -65.3934 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 178.0078 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 61.9575 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -46.0124 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -172.1075 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 68.2137 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 75.5721 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -50.5231 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -170.2018 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -168.154 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 65.7508 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -53.928 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 65.6948 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -54.1087 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -174.9376 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -60.2582 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 179.9384 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 59.1095 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -176.8166 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 63.38 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -57.4489 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -164.5133 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -46.9022 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 72.9184 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 110.2844 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 -2.100710 -1.618455 -1.764862 2 6 0 -2.390172 -0.976270 -0.933413 3 1 0 -2.839900 -0.072990 -1.345186 4 1 0 -3.134739 -1.504038 -0.338273 5 6 0 -1.174582 -0.641432 -0.088410 6 1 0 -0.730565 -1.561926 0.297168 7 6 0 -0.122747 0.143941 -0.863527 8 1 0 -0.545730 1.103994 -1.160602 9 1 0 0.120833 -0.396555 -1.781103 10 6 0 1.152452 0.400823 -0.087100 11 1 0 0.929870 0.748132 0.920989 12 6 0 2.112417 1.336865 -0.787278 13 1 0 1.668442 2.329500 -0.855955 14 1 0 2.332337 0.983602 -1.795351 15 1 0 3.042153 1.412075 -0.226867 16 8 0 -1.525252 0.015057 1.128978 17 8 0 -2.092641 1.289114 0.821958 18 1 0 -3.012219 1.149528 1.066445 19 8 0 1.783951 -0.909609 0.069701 20 8 0 2.711497 -0.904276 0.979808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089723 0.000000 3 H 1.763801 1.089829 0.000000 4 H 1.765634 1.089546 1.774458 0.000000 5 C 2.150065 1.517829 2.162382 2.156093 0.000000 6 H 2.476381 2.147468 3.059993 2.487407 1.092305 7 C 2.798354 2.530014 2.768028 3.473302 1.524458 8 H 3.192933 2.789458 2.585068 3.765770 2.142792 9 H 2.535460 2.712893 3.010093 3.729212 2.145523 10 C 4.180363 3.893946 4.212618 4.698041 2.549780 11 H 4.690303 4.175529 4.474478 4.814463 2.716337 12 C 5.238323 5.064114 5.179228 5.983727 3.899543 13 H 5.533441 5.235118 5.131905 6.167216 4.183102 14 H 5.140383 5.185183 5.298214 6.180643 4.225264 15 H 6.164299 5.976082 6.168842 6.831554 4.692218 16 O 3.372510 2.446277 2.803130 2.655357 1.426878 17 O 3.891742 2.881287 2.666502 3.199031 2.323491 18 H 4.063112 2.984191 2.709282 3.004939 2.813919 19 O 4.354156 4.293481 4.907325 4.971247 2.974867 20 O 5.585750 5.449094 6.075742 6.022917 4.038785 6 7 8 9 10 6 H 0.000000 7 C 2.150962 0.000000 8 H 3.044074 1.090353 0.000000 9 H 2.530252 1.092434 1.755270 0.000000 10 C 2.746961 1.514912 2.128539 2.137685 0.000000 11 H 2.912483 2.158135 2.576248 3.044035 1.089224 12 C 4.202566 2.534727 2.694317 2.821142 1.512600 13 H 4.714671 2.825789 2.548967 3.268390 2.139434 14 H 4.498857 2.756948 2.949690 2.606873 2.156359 15 H 4.832462 3.468443 3.720172 3.771062 2.147821 16 O 1.952001 2.440022 2.717981 3.368618 2.966101 17 O 3.202980 2.834213 2.521457 3.810101 3.485121 18 H 3.626253 3.617326 3.323459 4.507207 4.385853 19 O 2.607690 2.369890 3.315969 2.540602 1.463082 20 O 3.570194 3.539715 4.384522 3.819941 2.296127 11 12 13 14 15 11 H 0.000000 12 C 2.159445 0.000000 13 H 2.490732 1.089566 0.000000 14 H 3.066083 1.090583 1.770498 0.000000 15 H 2.494020 1.088176 1.767626 1.774140 0.000000 16 O 2.570657 4.318779 4.415460 4.936676 4.964994 17 O 3.072139 4.502714 4.247769 5.150153 5.242257 18 H 3.965140 5.452823 5.195820 6.064791 6.196532 19 O 2.049939 2.426716 3.370758 2.713557 2.657300 20 O 2.430660 2.916197 3.862032 3.377773 2.632656 16 17 18 19 20 16 O 0.000000 17 O 1.428079 0.000000 18 H 1.871364 0.961708 0.000000 19 O 3.595539 4.519760 5.313830 0.000000 20 O 4.337910 5.283523 6.081656 1.299487 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 2.096868 -1.590895 1.804859 2 6 0 2.389666 -0.960190 0.965825 3 1 0 2.835957 -0.050443 1.366965 4 1 0 3.138050 -1.495252 0.382095 5 6 0 1.177950 -0.639293 0.109918 6 1 0 0.737261 -1.565870 -0.264756 7 6 0 0.121003 0.155444 0.868355 8 1 0 0.541055 1.120281 1.153864 9 1 0 -0.126504 -0.372284 1.792290 10 6 0 -1.150560 0.399279 0.081823 11 1 0 -0.923304 0.732517 -0.929965 12 6 0 -2.115473 1.343742 0.763651 13 1 0 -1.673302 2.337933 0.820431 14 1 0 -2.340059 1.004554 1.775523 15 1 0 -3.042425 1.409532 0.197471 16 8 0 1.533919 0.000304 -1.114901 17 8 0 2.097867 1.279474 -0.823189 18 1 0 3.018892 1.137822 -1.060949 19 8 0 -1.779337 -0.914219 -0.059495 20 8 0 -2.702199 -0.923283 -0.974323 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5237446 0.8851642 0.8517522 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 497.5792694001 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 = 497.5674575610 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.54D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r019.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) = -497.867055393 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.85739496D+02 **** Warning!!: The largest beta MO coefficient is 0.85827772D+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= 6.02D+01 1.13D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.13D+00 4.10D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.64D-01 1.26D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.08D-02 8.35D-03. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-04 1.15D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.40D-06 1.10D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.42D-08 1.23D-05. 38 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-10 7.74D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.48D-12 6.77D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.51D-14 8.48D-09. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.05D-15 4.27D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 6.23D-15 5.03D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 4.27D-15 3.72D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 3.01D-15 3.25D-09. 2 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.52D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 480 with 63 vectors. Isotropic polarizability for W= 0.000000 83.14 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 -- -19.36727 -19.31934 -19.31715 -19.31655 -10.35216 Alpha occ. eigenvalues -- -10.35186 -10.29795 -10.28731 -10.28655 -1.30257 Alpha occ. eigenvalues -- -1.24243 -1.02950 -0.98877 -0.88670 -0.85604 Alpha occ. eigenvalues -- -0.80363 -0.71316 -0.69834 -0.63034 -0.61836 Alpha occ. eigenvalues -- -0.60308 -0.58310 -0.57679 -0.55081 -0.53742 Alpha occ. eigenvalues -- -0.50700 -0.50161 -0.49000 -0.48114 -0.47975 Alpha occ. eigenvalues -- -0.45188 -0.44083 -0.43060 -0.39603 -0.36371 Alpha occ. eigenvalues -- -0.36125 -0.35878 Alpha virt. eigenvalues -- 0.02521 0.03452 0.03711 0.04275 0.05306 Alpha virt. eigenvalues -- 0.05537 0.05716 0.06497 0.07186 0.08019 Alpha virt. eigenvalues -- 0.08132 0.08850 0.10334 0.10749 0.11285 Alpha virt. eigenvalues -- 0.11659 0.12430 0.12515 0.12955 0.13374 Alpha virt. eigenvalues -- 0.13401 0.13847 0.14588 0.14766 0.15336 Alpha virt. eigenvalues -- 0.16033 0.16140 0.16591 0.17165 0.17356 Alpha virt. eigenvalues -- 0.18526 0.19299 0.19655 0.19838 0.20622 Alpha virt. eigenvalues -- 0.20977 0.21586 0.21941 0.22172 0.22617 Alpha virt. eigenvalues -- 0.23481 0.24303 0.24560 0.25045 0.25713 Alpha virt. eigenvalues -- 0.25946 0.26879 0.27144 0.27411 0.28336 Alpha virt. eigenvalues -- 0.28632 0.28906 0.29249 0.29624 0.30117 Alpha virt. eigenvalues -- 0.30959 0.31917 0.32263 0.32459 0.32838 Alpha virt. eigenvalues -- 0.33603 0.34077 0.34726 0.35114 0.35642 Alpha virt. eigenvalues -- 0.35775 0.36633 0.37133 0.37411 0.37945 Alpha virt. eigenvalues -- 0.38542 0.39150 0.39202 0.39592 0.39839 Alpha virt. eigenvalues -- 0.40279 0.40502 0.41382 0.41506 0.42365 Alpha virt. eigenvalues -- 0.42633 0.42952 0.44195 0.44322 0.44777 Alpha virt. eigenvalues -- 0.44937 0.45110 0.45808 0.46439 0.47186 Alpha virt. eigenvalues -- 0.47728 0.47805 0.48400 0.48725 0.49774 Alpha virt. eigenvalues -- 0.50543 0.51394 0.51518 0.51958 0.52265 Alpha virt. eigenvalues -- 0.52285 0.53562 0.54127 0.54193 0.54978 Alpha virt. eigenvalues -- 0.55540 0.56102 0.57203 0.57905 0.58607 Alpha virt. eigenvalues -- 0.58891 0.59254 0.60111 0.60528 0.61014 Alpha virt. eigenvalues -- 0.62381 0.63023 0.64101 0.64263 0.64979 Alpha virt. eigenvalues -- 0.66251 0.66869 0.67499 0.69138 0.69663 Alpha virt. eigenvalues -- 0.69970 0.71598 0.72089 0.73172 0.73779 Alpha virt. eigenvalues -- 0.73976 0.74982 0.75365 0.75704 0.75770 Alpha virt. eigenvalues -- 0.76770 0.77336 0.78456 0.78912 0.79095 Alpha virt. eigenvalues -- 0.79545 0.80665 0.81530 0.81961 0.82243 Alpha virt. eigenvalues -- 0.82803 0.83422 0.84129 0.85376 0.85781 Alpha virt. eigenvalues -- 0.85815 0.86611 0.87568 0.88055 0.88909 Alpha virt. eigenvalues -- 0.89278 0.89959 0.90294 0.90778 0.91900 Alpha virt. eigenvalues -- 0.92734 0.92903 0.93469 0.94129 0.94287 Alpha virt. eigenvalues -- 0.95485 0.96085 0.96417 0.97648 0.97973 Alpha virt. eigenvalues -- 0.98393 0.98875 0.99924 1.00395 1.01318 Alpha virt. eigenvalues -- 1.01813 1.02156 1.03412 1.03998 1.04687 Alpha virt. eigenvalues -- 1.04907 1.05621 1.06289 1.06674 1.06936 Alpha virt. eigenvalues -- 1.08220 1.08789 1.08876 1.09781 1.10670 Alpha virt. eigenvalues -- 1.10945 1.11477 1.12422 1.13177 1.13648 Alpha virt. eigenvalues -- 1.14288 1.15239 1.16064 1.17299 1.17577 Alpha virt. eigenvalues -- 1.18214 1.19256 1.19473 1.19873 1.21097 Alpha virt. eigenvalues -- 1.22239 1.22371 1.23927 1.24954 1.25621 Alpha virt. eigenvalues -- 1.26197 1.27284 1.28640 1.29079 1.29877 Alpha virt. eigenvalues -- 1.30347 1.31253 1.32355 1.33162 1.33644 Alpha virt. eigenvalues -- 1.34973 1.35328 1.36364 1.36725 1.37284 Alpha virt. eigenvalues -- 1.38352 1.39013 1.40419 1.40902 1.41366 Alpha virt. eigenvalues -- 1.42710 1.42988 1.44154 1.44495 1.45941 Alpha virt. eigenvalues -- 1.46447 1.47556 1.47911 1.48701 1.49222 Alpha virt. eigenvalues -- 1.50277 1.51751 1.52719 1.53422 1.54645 Alpha virt. eigenvalues -- 1.54860 1.55794 1.56102 1.56660 1.57281 Alpha virt. eigenvalues -- 1.58414 1.58927 1.59504 1.60112 1.61091 Alpha virt. eigenvalues -- 1.61667 1.61798 1.62316 1.63949 1.64333 Alpha virt. eigenvalues -- 1.65625 1.66253 1.66772 1.67795 1.67991 Alpha virt. eigenvalues -- 1.69017 1.70293 1.71064 1.71958 1.72126 Alpha virt. eigenvalues -- 1.73514 1.74335 1.75008 1.75767 1.76509 Alpha virt. eigenvalues -- 1.77316 1.78487 1.78707 1.79875 1.80396 Alpha virt. eigenvalues -- 1.81217 1.81997 1.82304 1.83314 1.83547 Alpha virt. eigenvalues -- 1.86332 1.86783 1.88526 1.88966 1.89775 Alpha virt. eigenvalues -- 1.90113 1.91191 1.92143 1.93114 1.94314 Alpha virt. eigenvalues -- 1.95697 1.96489 1.97915 1.98579 1.99733 Alpha virt. eigenvalues -- 2.00331 2.01639 2.03022 2.04366 2.04982 Alpha virt. eigenvalues -- 2.05630 2.07341 2.07844 2.08681 2.09166 Alpha virt. eigenvalues -- 2.10230 2.11308 2.11830 2.12712 2.13951 Alpha virt. eigenvalues -- 2.14649 2.15691 2.16122 2.17348 2.18260 Alpha virt. eigenvalues -- 2.20254 2.21070 2.22312 2.22933 2.23808 Alpha virt. eigenvalues -- 2.24690 2.25613 2.26952 2.27302 2.28894 Alpha virt. eigenvalues -- 2.31345 2.31781 2.34122 2.34864 2.36335 Alpha virt. eigenvalues -- 2.37138 2.38169 2.39421 2.41516 2.43230 Alpha virt. eigenvalues -- 2.43784 2.44616 2.44934 2.46849 2.47303 Alpha virt. eigenvalues -- 2.49503 2.51995 2.53440 2.53886 2.55039 Alpha virt. eigenvalues -- 2.56664 2.56811 2.59666 2.63344 2.65428 Alpha virt. eigenvalues -- 2.65992 2.67358 2.68910 2.69757 2.72927 Alpha virt. eigenvalues -- 2.74065 2.75127 2.77258 2.79227 2.79994 Alpha virt. eigenvalues -- 2.83406 2.83906 2.85969 2.87141 2.89344 Alpha virt. eigenvalues -- 2.90381 2.91582 2.93549 2.98027 3.00238 Alpha virt. eigenvalues -- 3.01783 3.02714 3.03747 3.06632 3.08362 Alpha virt. eigenvalues -- 3.10784 3.13516 3.13936 3.17317 3.19361 Alpha virt. eigenvalues -- 3.20396 3.23044 3.23283 3.26854 3.28276 Alpha virt. eigenvalues -- 3.28665 3.31020 3.32197 3.33010 3.35709 Alpha virt. eigenvalues -- 3.37353 3.40110 3.41068 3.41390 3.42509 Alpha virt. eigenvalues -- 3.44325 3.45340 3.46251 3.46666 3.48461 Alpha virt. eigenvalues -- 3.48827 3.49645 3.50228 3.51849 3.54539 Alpha virt. eigenvalues -- 3.55534 3.57123 3.58153 3.59632 3.60308 Alpha virt. eigenvalues -- 3.62204 3.63837 3.64665 3.65371 3.66897 Alpha virt. eigenvalues -- 3.67289 3.69324 3.71394 3.71737 3.72079 Alpha virt. eigenvalues -- 3.73482 3.75224 3.76036 3.79464 3.80647 Alpha virt. eigenvalues -- 3.81457 3.82905 3.84559 3.85784 3.88730 Alpha virt. eigenvalues -- 3.89745 3.90238 3.92229 3.92817 3.94337 Alpha virt. eigenvalues -- 3.95419 3.96758 3.97786 3.98879 3.99813 Alpha virt. eigenvalues -- 4.01775 4.02479 4.04943 4.05166 4.07098 Alpha virt. eigenvalues -- 4.08144 4.09584 4.10644 4.11995 4.12580 Alpha virt. eigenvalues -- 4.13225 4.14051 4.16370 4.18284 4.19134 Alpha virt. eigenvalues -- 4.20362 4.22510 4.23353 4.24609 4.25388 Alpha virt. eigenvalues -- 4.29303 4.29342 4.32066 4.33864 4.35046 Alpha virt. eigenvalues -- 4.35850 4.38469 4.40604 4.42246 4.43333 Alpha virt. eigenvalues -- 4.43922 4.46470 4.46653 4.48700 4.50499 Alpha virt. eigenvalues -- 4.51078 4.51429 4.52118 4.53448 4.55739 Alpha virt. eigenvalues -- 4.56081 4.58249 4.59342 4.61627 4.62649 Alpha virt. eigenvalues -- 4.64296 4.64537 4.65628 4.67628 4.70546 Alpha virt. eigenvalues -- 4.73357 4.73996 4.75284 4.76915 4.80265 Alpha virt. eigenvalues -- 4.82364 4.83504 4.84897 4.86455 4.90710 Alpha virt. eigenvalues -- 4.92234 4.94731 4.95289 4.96297 4.98730 Alpha virt. eigenvalues -- 4.99682 5.00256 5.02601 5.03408 5.04837 Alpha virt. eigenvalues -- 5.07308 5.07730 5.09373 5.10685 5.14264 Alpha virt. eigenvalues -- 5.15216 5.15669 5.16920 5.18809 5.19393 Alpha virt. eigenvalues -- 5.21715 5.22379 5.23408 5.24395 5.27077 Alpha virt. eigenvalues -- 5.30682 5.31803 5.32191 5.33638 5.38161 Alpha virt. eigenvalues -- 5.39497 5.40894 5.42238 5.44824 5.47493 Alpha virt. eigenvalues -- 5.50225 5.53373 5.53957 5.56764 5.60016 Alpha virt. eigenvalues -- 5.62328 5.62997 5.65739 5.67152 5.72664 Alpha virt. eigenvalues -- 5.79135 5.81028 5.84454 5.86150 5.86848 Alpha virt. eigenvalues -- 5.88830 5.91178 5.93527 5.93863 5.97144 Alpha virt. eigenvalues -- 5.97564 6.03232 6.06176 6.10315 6.11707 Alpha virt. eigenvalues -- 6.18602 6.21598 6.23098 6.24206 6.26155 Alpha virt. eigenvalues -- 6.29560 6.32602 6.35225 6.37508 6.41119 Alpha virt. eigenvalues -- 6.43692 6.45916 6.49411 6.51894 6.54401 Alpha virt. eigenvalues -- 6.55576 6.57180 6.59058 6.61951 6.64452 Alpha virt. eigenvalues -- 6.65659 6.70160 6.72453 6.72668 6.75391 Alpha virt. eigenvalues -- 6.78705 6.79183 6.81597 6.89203 6.91122 Alpha virt. eigenvalues -- 6.91623 6.97575 6.99749 7.00565 7.02543 Alpha virt. eigenvalues -- 7.04476 7.09128 7.11452 7.15642 7.18085 Alpha virt. eigenvalues -- 7.19230 7.25913 7.28021 7.29966 7.36911 Alpha virt. eigenvalues -- 7.40028 7.47405 7.50623 7.58970 7.73956 Alpha virt. eigenvalues -- 7.81701 7.84073 7.97359 8.20047 8.32263 Alpha virt. eigenvalues -- 8.35180 13.43048 15.07824 15.14312 15.42364 Alpha virt. eigenvalues -- 17.31701 17.67430 17.81432 18.20617 19.18562 Beta occ. eigenvalues -- -19.35837 -19.31933 -19.31715 -19.29972 -10.35250 Beta occ. eigenvalues -- -10.35185 -10.29793 -10.28731 -10.28629 -1.27409 Beta occ. eigenvalues -- -1.24240 -1.02906 -0.96489 -0.87836 -0.84621 Beta occ. eigenvalues -- -0.80279 -0.71079 -0.69336 -0.62679 -0.60904 Beta occ. eigenvalues -- -0.59007 -0.57546 -0.55252 -0.54784 -0.51925 Beta occ. eigenvalues -- -0.50429 -0.49530 -0.48378 -0.47989 -0.47294 Beta occ. eigenvalues -- -0.44214 -0.43292 -0.42653 -0.39541 -0.36265 Beta occ. eigenvalues -- -0.34284 Beta virt. eigenvalues -- -0.02599 0.02523 0.03479 0.03712 0.04313 Beta virt. eigenvalues -- 0.05314 0.05576 0.05746 0.06521 0.07257 Beta virt. eigenvalues -- 0.08050 0.08189 0.08864 0.10351 0.10766 Beta virt. eigenvalues -- 0.11321 0.11716 0.12465 0.12569 0.12996 Beta virt. eigenvalues -- 0.13403 0.13428 0.14047 0.14653 0.14852 Beta virt. eigenvalues -- 0.15347 0.16042 0.16241 0.16633 0.17216 Beta virt. eigenvalues -- 0.17437 0.18574 0.19376 0.19713 0.19972 Beta virt. eigenvalues -- 0.20834 0.21164 0.21686 0.22012 0.22223 Beta virt. eigenvalues -- 0.22884 0.24037 0.24327 0.24614 0.25188 Beta virt. eigenvalues -- 0.25729 0.26050 0.27024 0.27226 0.27662 Beta virt. eigenvalues -- 0.28370 0.28725 0.29056 0.29353 0.29765 Beta virt. eigenvalues -- 0.30238 0.31047 0.31955 0.32272 0.32481 Beta virt. eigenvalues -- 0.33005 0.33662 0.34101 0.34757 0.35151 Beta virt. eigenvalues -- 0.35688 0.35846 0.36654 0.37143 0.37446 Beta virt. eigenvalues -- 0.37987 0.38596 0.39184 0.39269 0.39607 Beta virt. eigenvalues -- 0.39855 0.40358 0.40523 0.41410 0.41592 Beta virt. eigenvalues -- 0.42417 0.42649 0.43020 0.44258 0.44338 Beta virt. eigenvalues -- 0.44858 0.44981 0.45170 0.45849 0.46471 Beta virt. eigenvalues -- 0.47223 0.47785 0.47807 0.48430 0.48734 Beta virt. eigenvalues -- 0.49802 0.50565 0.51410 0.51542 0.51976 Beta virt. eigenvalues -- 0.52305 0.52315 0.53617 0.54178 0.54204 Beta virt. eigenvalues -- 0.55025 0.55614 0.56128 0.57227 0.57942 Beta virt. eigenvalues -- 0.58667 0.58927 0.59307 0.60160 0.60594 Beta virt. eigenvalues -- 0.61037 0.62415 0.63052 0.64225 0.64282 Beta virt. eigenvalues -- 0.65076 0.66279 0.66904 0.67549 0.69298 Beta virt. eigenvalues -- 0.69726 0.70096 0.71624 0.72205 0.73209 Beta virt. eigenvalues -- 0.73807 0.74000 0.75020 0.75467 0.75785 Beta virt. eigenvalues -- 0.75844 0.76861 0.77488 0.78476 0.79042 Beta virt. eigenvalues -- 0.79250 0.79707 0.80756 0.81771 0.82163 Beta virt. eigenvalues -- 0.82320 0.82876 0.83455 0.84264 0.85471 Beta virt. eigenvalues -- 0.85811 0.85879 0.86689 0.87761 0.88131 Beta virt. eigenvalues -- 0.88985 0.89384 0.90037 0.90342 0.90822 Beta virt. eigenvalues -- 0.92016 0.92874 0.93032 0.93514 0.94165 Beta virt. eigenvalues -- 0.94374 0.95566 0.96137 0.96501 0.97703 Beta virt. eigenvalues -- 0.98086 0.98492 0.98938 1.00035 1.00460 Beta virt. eigenvalues -- 1.01375 1.01851 1.02261 1.03487 1.04052 Beta virt. eigenvalues -- 1.04710 1.04959 1.05749 1.06336 1.06733 Beta virt. eigenvalues -- 1.07059 1.08280 1.08832 1.08939 1.09827 Beta virt. eigenvalues -- 1.10759 1.10972 1.11501 1.12537 1.13225 Beta virt. eigenvalues -- 1.13688 1.14330 1.15258 1.16150 1.17361 Beta virt. eigenvalues -- 1.17615 1.18244 1.19298 1.19490 1.19898 Beta virt. eigenvalues -- 1.21179 1.22278 1.22394 1.24009 1.25009 Beta virt. eigenvalues -- 1.25647 1.26202 1.27311 1.28669 1.29161 Beta virt. eigenvalues -- 1.29946 1.30405 1.31299 1.32394 1.33205 Beta virt. eigenvalues -- 1.33664 1.35136 1.35362 1.36412 1.36754 Beta virt. eigenvalues -- 1.37348 1.38674 1.39067 1.40546 1.41087 Beta virt. eigenvalues -- 1.41422 1.42983 1.43289 1.44219 1.44542 Beta virt. eigenvalues -- 1.46010 1.46514 1.47690 1.47969 1.48808 Beta virt. eigenvalues -- 1.49420 1.50335 1.51823 1.52846 1.53472 Beta virt. eigenvalues -- 1.54707 1.54922 1.55865 1.56196 1.56720 Beta virt. eigenvalues -- 1.57303 1.58483 1.58959 1.59640 1.60152 Beta virt. eigenvalues -- 1.61120 1.61716 1.61847 1.62356 1.64001 Beta virt. eigenvalues -- 1.64413 1.65671 1.66298 1.66880 1.67845 Beta virt. eigenvalues -- 1.68082 1.69056 1.70329 1.71129 1.72015 Beta virt. eigenvalues -- 1.72196 1.73595 1.74412 1.75080 1.75836 Beta virt. eigenvalues -- 1.76619 1.77403 1.78604 1.78755 1.79943 Beta virt. eigenvalues -- 1.80456 1.81315 1.82058 1.82399 1.83438 Beta virt. eigenvalues -- 1.83646 1.86389 1.86863 1.88613 1.89036 Beta virt. eigenvalues -- 1.89906 1.90187 1.91335 1.92178 1.93271 Beta virt. eigenvalues -- 1.94403 1.95732 1.96597 1.98113 1.98776 Beta virt. eigenvalues -- 1.99819 2.00465 2.01840 2.03176 2.04471 Beta virt. eigenvalues -- 2.05290 2.05959 2.07500 2.08244 2.08740 Beta virt. eigenvalues -- 2.09335 2.10426 2.11634 2.12205 2.12856 Beta virt. eigenvalues -- 2.14580 2.14994 2.16211 2.16594 2.17577 Beta virt. eigenvalues -- 2.18700 2.20502 2.21380 2.22578 2.23395 Beta virt. eigenvalues -- 2.24191 2.25041 2.25794 2.27177 2.28272 Beta virt. eigenvalues -- 2.29379 2.31576 2.32134 2.34199 2.34951 Beta virt. eigenvalues -- 2.36557 2.37322 2.38493 2.39615 2.41760 Beta virt. eigenvalues -- 2.43332 2.43908 2.45072 2.45346 2.46948 Beta virt. eigenvalues -- 2.47633 2.49736 2.52212 2.53662 2.54056 Beta virt. eigenvalues -- 2.55212 2.56884 2.57430 2.59841 2.63497 Beta virt. eigenvalues -- 2.65627 2.66108 2.67625 2.69180 2.69943 Beta virt. eigenvalues -- 2.73051 2.74232 2.75507 2.77551 2.79420 Beta virt. eigenvalues -- 2.80089 2.83764 2.84166 2.86085 2.87405 Beta virt. eigenvalues -- 2.89634 2.90532 2.91776 2.93705 2.98257 Beta virt. eigenvalues -- 3.00320 3.02270 3.02969 3.03871 3.06841 Beta virt. eigenvalues -- 3.08693 3.10863 3.13591 3.14035 3.17553 Beta virt. eigenvalues -- 3.19660 3.20568 3.23138 3.23452 3.27053 Beta virt. eigenvalues -- 3.28458 3.29379 3.31283 3.32557 3.33267 Beta virt. eigenvalues -- 3.35931 3.37417 3.40257 3.41166 3.41602 Beta virt. eigenvalues -- 3.42677 3.44415 3.45437 3.46290 3.46736 Beta virt. eigenvalues -- 3.48535 3.48951 3.49693 3.50280 3.51936 Beta virt. eigenvalues -- 3.54621 3.55763 3.57231 3.58224 3.59764 Beta virt. eigenvalues -- 3.60343 3.62253 3.63970 3.64736 3.65437 Beta virt. eigenvalues -- 3.66926 3.67335 3.69358 3.71433 3.71803 Beta virt. eigenvalues -- 3.72099 3.73499 3.75269 3.76101 3.79609 Beta virt. eigenvalues -- 3.80670 3.81509 3.82939 3.84616 3.85876 Beta virt. eigenvalues -- 3.88755 3.89772 3.90338 3.92283 3.92832 Beta virt. eigenvalues -- 3.94408 3.95486 3.96799 3.97853 3.98952 Beta virt. eigenvalues -- 3.99835 4.01863 4.02536 4.05064 4.05239 Beta virt. eigenvalues -- 4.07168 4.08238 4.09634 4.10691 4.12106 Beta virt. eigenvalues -- 4.12612 4.13325 4.14143 4.16470 4.18326 Beta virt. eigenvalues -- 4.19324 4.20456 4.22680 4.23432 4.24710 Beta virt. eigenvalues -- 4.25685 4.29389 4.29523 4.32523 4.34115 Beta virt. eigenvalues -- 4.35599 4.35884 4.38778 4.41022 4.42463 Beta virt. eigenvalues -- 4.43766 4.44059 4.46542 4.46959 4.48749 Beta virt. eigenvalues -- 4.50703 4.51483 4.51703 4.52641 4.54372 Beta virt. eigenvalues -- 4.55935 4.56131 4.58483 4.59492 4.61685 Beta virt. eigenvalues -- 4.62824 4.64402 4.64798 4.65967 4.67984 Beta virt. eigenvalues -- 4.70906 4.73434 4.74493 4.75654 4.77005 Beta virt. eigenvalues -- 4.80331 4.82456 4.83751 4.85326 4.86614 Beta virt. eigenvalues -- 4.90976 4.92354 4.95151 4.95444 4.96468 Beta virt. eigenvalues -- 4.98775 4.99719 5.00282 5.02722 5.03481 Beta virt. eigenvalues -- 5.04884 5.07429 5.07772 5.09456 5.10704 Beta virt. eigenvalues -- 5.14305 5.15267 5.15773 5.16976 5.18870 Beta virt. eigenvalues -- 5.19435 5.21767 5.22410 5.23469 5.24433 Beta virt. eigenvalues -- 5.27128 5.30735 5.31864 5.32279 5.33680 Beta virt. eigenvalues -- 5.38270 5.39544 5.40931 5.42274 5.44880 Beta virt. eigenvalues -- 5.47523 5.50268 5.53462 5.53976 5.56834 Beta virt. eigenvalues -- 5.60069 5.62390 5.63051 5.65849 5.67218 Beta virt. eigenvalues -- 5.72877 5.80081 5.81120 5.84529 5.86187 Beta virt. eigenvalues -- 5.87019 5.89149 5.91272 5.93674 5.94434 Beta virt. eigenvalues -- 5.97611 5.98757 6.03942 6.07054 6.10603 Beta virt. eigenvalues -- 6.11891 6.18922 6.23774 6.25311 6.25760 Beta virt. eigenvalues -- 6.29396 6.30119 6.32705 6.35777 6.38511 Beta virt. eigenvalues -- 6.41555 6.44941 6.46442 6.50716 6.52875 Beta virt. eigenvalues -- 6.55017 6.55763 6.57932 6.59174 6.63876 Beta virt. eigenvalues -- 6.65116 6.66989 6.70890 6.72657 6.73898 Beta virt. eigenvalues -- 6.75620 6.81633 6.84228 6.84322 6.89308 Beta virt. eigenvalues -- 6.91345 6.92793 6.98556 7.00183 7.02742 Beta virt. eigenvalues -- 7.04388 7.06126 7.09330 7.11647 7.16387 Beta virt. eigenvalues -- 7.19919 7.22183 7.26542 7.28669 7.32478 Beta virt. eigenvalues -- 7.37201 7.41519 7.49462 7.51627 7.58995 Beta virt. eigenvalues -- 7.73978 7.82630 7.84156 7.98594 8.20053 Beta virt. eigenvalues -- 8.33273 8.35211 13.45943 15.09126 15.14366 Beta virt. eigenvalues -- 15.42411 17.31711 17.67447 17.81421 18.20629 Beta virt. eigenvalues -- 19.18564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.375546 0.447649 -0.006473 -0.002341 -0.011874 -0.004333 2 C 0.447649 6.487467 0.394040 0.420368 -0.355556 -0.179401 3 H -0.006473 0.394040 0.428431 -0.020490 -0.031523 -0.000885 4 H -0.002341 0.420368 -0.020490 0.380977 -0.025876 -0.027388 5 C -0.011874 -0.355556 -0.031523 -0.025876 5.945621 0.215248 6 H -0.004333 -0.179401 -0.000885 -0.027388 0.215248 0.643045 7 C 0.007247 0.180582 -0.032152 0.007771 -0.127002 -0.095518 8 H 0.003270 -0.046880 -0.032633 -0.002965 -0.054386 -0.002608 9 H -0.016626 -0.085898 -0.011128 0.004862 0.030407 0.020237 10 C 0.000870 -0.047452 0.002745 0.000026 0.070165 -0.001742 11 H -0.000974 -0.009246 0.000600 -0.000565 0.004638 0.009816 12 C -0.000227 -0.001972 0.002708 -0.000401 -0.015136 0.005864 13 H -0.000214 0.000838 0.000933 0.000074 0.003532 0.000339 14 H 0.000236 0.000474 -0.000131 -0.000020 0.001802 0.001032 15 H 0.000296 0.001140 -0.000001 -0.000045 -0.002162 -0.000922 16 O -0.002863 0.064761 0.008020 0.004142 -0.303693 -0.007528 17 O -0.004460 -0.022888 0.017180 0.000509 -0.063802 0.009761 18 H 0.000931 0.005376 0.006814 -0.000901 -0.004987 0.002762 19 O 0.000723 0.006537 0.001163 -0.000260 0.007651 -0.038609 20 O 0.000003 -0.001333 0.000051 -0.000129 -0.002183 0.011043 7 8 9 10 11 12 1 H 0.007247 0.003270 -0.016626 0.000870 -0.000974 -0.000227 2 C 0.180582 -0.046880 -0.085898 -0.047452 -0.009246 -0.001972 3 H -0.032152 -0.032633 -0.011128 0.002745 0.000600 0.002708 4 H 0.007771 -0.002965 0.004862 0.000026 -0.000565 -0.000401 5 C -0.127002 -0.054386 0.030407 0.070165 0.004638 -0.015136 6 H -0.095518 -0.002608 0.020237 -0.001742 0.009816 0.005864 7 C 6.201682 0.384953 0.115253 -0.140372 -0.034739 0.020947 8 H 0.384953 0.608674 -0.083717 -0.025049 -0.019881 -0.015795 9 H 0.115253 -0.083717 0.831628 -0.118803 0.049039 -0.074279 10 C -0.140372 -0.025049 -0.118803 5.893550 0.298892 -0.233595 11 H -0.034739 -0.019881 0.049039 0.298892 0.574669 -0.144418 12 C 0.020947 -0.015795 -0.074279 -0.233595 -0.144418 6.272341 13 H 0.000063 -0.019490 0.007724 0.024545 0.014736 0.383686 14 H -0.027735 -0.003683 -0.033966 -0.026501 -0.021390 0.415571 15 H 0.001808 0.007581 -0.012003 -0.056999 -0.039109 0.441668 16 O 0.043347 0.018589 -0.025309 0.045605 -0.010785 0.002012 17 O -0.058646 -0.028176 0.028160 0.003720 0.009398 0.002713 18 H 0.013672 0.000957 -0.001646 -0.001226 -0.000214 -0.000717 19 O 0.035103 -0.000740 -0.016000 -0.047794 -0.053055 0.069601 20 O -0.016061 -0.003623 -0.001965 -0.155621 0.076971 0.019097 13 14 15 16 17 18 1 H -0.000214 0.000236 0.000296 -0.002863 -0.004460 0.000931 2 C 0.000838 0.000474 0.001140 0.064761 -0.022888 0.005376 3 H 0.000933 -0.000131 -0.000001 0.008020 0.017180 0.006814 4 H 0.000074 -0.000020 -0.000045 0.004142 0.000509 -0.000901 5 C 0.003532 0.001802 -0.002162 -0.303693 -0.063802 -0.004987 6 H 0.000339 0.001032 -0.000922 -0.007528 0.009761 0.002762 7 C 0.000063 -0.027735 0.001808 0.043347 -0.058646 0.013672 8 H -0.019490 -0.003683 0.007581 0.018589 -0.028176 0.000957 9 H 0.007724 -0.033966 -0.012003 -0.025309 0.028160 -0.001646 10 C 0.024545 -0.026501 -0.056999 0.045605 0.003720 -0.001226 11 H 0.014736 -0.021390 -0.039109 -0.010785 0.009398 -0.000214 12 C 0.383686 0.415571 0.441668 0.002012 0.002713 -0.000717 13 H 0.367669 -0.009060 -0.017408 -0.002655 0.002584 -0.000359 14 H -0.009060 0.439239 -0.014673 0.001225 0.000370 -0.000007 15 H -0.017408 -0.014673 0.403592 0.001151 -0.000205 -0.000021 16 O -0.002655 0.001225 0.001151 8.850958 -0.177434 0.014694 17 O 0.002584 0.000370 -0.000205 -0.177434 8.421254 0.154397 18 H -0.000359 -0.000007 -0.000021 0.014694 0.154397 0.679971 19 O -0.006318 0.027930 0.009680 -0.002844 -0.003585 0.000185 20 O -0.001499 0.011141 -0.009201 -0.002558 0.000511 0.000012 19 20 1 H 0.000723 0.000003 2 C 0.006537 -0.001333 3 H 0.001163 0.000051 4 H -0.000260 -0.000129 5 C 0.007651 -0.002183 6 H -0.038609 0.011043 7 C 0.035103 -0.016061 8 H -0.000740 -0.003623 9 H -0.016000 -0.001965 10 C -0.047794 -0.155621 11 H -0.053055 0.076971 12 C 0.069601 0.019097 13 H -0.006318 -0.001499 14 H 0.027930 0.011141 15 H 0.009680 -0.009201 16 O -0.002844 -0.002558 17 O -0.003585 0.000511 18 H 0.000185 0.000012 19 O 8.540121 -0.305037 20 O -0.305037 8.790008 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000274 -0.002281 -0.000877 0.000513 0.001119 0.000739 2 C -0.002281 0.028366 0.008186 -0.002144 -0.014090 -0.012416 3 H -0.000877 0.008186 0.004750 -0.001286 -0.003872 -0.002492 4 H 0.000513 -0.002144 -0.001286 0.000668 0.000459 0.000748 5 C 0.001119 -0.014090 -0.003872 0.000459 0.022013 0.002152 6 H 0.000739 -0.012416 -0.002492 0.000748 0.002152 0.015190 7 C -0.000129 0.010414 0.000682 0.000244 -0.008132 -0.011258 8 H 0.000283 0.001823 -0.000189 0.000164 -0.001163 -0.000949 9 H -0.000196 -0.012425 -0.002011 -0.000104 0.004899 0.008120 10 C 0.000687 -0.007705 -0.002748 0.000553 -0.002897 0.004722 11 H -0.000029 -0.001266 -0.000144 -0.000006 -0.006033 0.002634 12 C -0.000018 0.001039 0.000094 0.000024 0.003036 -0.000884 13 H -0.000012 0.000139 0.000075 -0.000015 -0.000147 -0.000091 14 H 0.000012 0.000145 -0.000019 0.000011 -0.000434 -0.000138 15 H -0.000002 0.000024 -0.000011 0.000013 0.001071 0.000088 16 O 0.000042 0.001557 0.000080 0.000134 -0.000170 -0.001025 17 O 0.000126 -0.001213 -0.000702 0.000066 -0.001139 0.000710 18 H 0.000003 -0.000356 -0.000014 -0.000012 0.000249 0.000136 19 O -0.000361 0.002551 0.000606 -0.000080 0.002842 -0.006425 20 O 0.000055 -0.000680 -0.000094 -0.000027 -0.003941 0.001812 7 8 9 10 11 12 1 H -0.000129 0.000283 -0.000196 0.000687 -0.000029 -0.000018 2 C 0.010414 0.001823 -0.012425 -0.007705 -0.001266 0.001039 3 H 0.000682 -0.000189 -0.002011 -0.002748 -0.000144 0.000094 4 H 0.000244 0.000164 -0.000104 0.000553 -0.000006 0.000024 5 C -0.008132 -0.001163 0.004899 -0.002897 -0.006033 0.003036 6 H -0.011258 -0.000949 0.008120 0.004722 0.002634 -0.000884 7 C 0.047249 -0.002499 -0.016682 -0.026656 -0.002438 -0.001933 8 H -0.002499 -0.001259 0.005878 0.001771 0.004125 -0.007723 9 H -0.016682 0.005878 0.007556 -0.002344 -0.001132 0.009499 10 C -0.026656 0.001771 -0.002344 -0.027252 -0.002494 0.030308 11 H -0.002438 0.004125 -0.001132 -0.002494 0.000100 0.016599 12 C -0.001933 -0.007723 0.009499 0.030308 0.016599 -0.016640 13 H 0.000458 0.000698 -0.001281 -0.010135 -0.003811 0.011787 14 H 0.003402 -0.000115 0.002058 0.008166 0.003014 -0.012814 15 H -0.002814 -0.001326 0.000740 0.012717 0.003746 -0.008594 16 O 0.001451 -0.000257 -0.000433 -0.001576 -0.000620 -0.000229 17 O 0.000275 -0.000451 0.000611 0.001746 0.000366 -0.000256 18 H -0.000237 0.000115 0.000025 0.000040 0.000001 0.000042 19 O 0.017984 0.001575 -0.004500 0.022139 -0.011491 -0.026750 20 O 0.000322 -0.000193 0.000190 -0.007390 0.003537 0.007155 13 14 15 16 17 18 1 H -0.000012 0.000012 -0.000002 0.000042 0.000126 0.000003 2 C 0.000139 0.000145 0.000024 0.001557 -0.001213 -0.000356 3 H 0.000075 -0.000019 -0.000011 0.000080 -0.000702 -0.000014 4 H -0.000015 0.000011 0.000013 0.000134 0.000066 -0.000012 5 C -0.000147 -0.000434 0.001071 -0.000170 -0.001139 0.000249 6 H -0.000091 -0.000138 0.000088 -0.001025 0.000710 0.000136 7 C 0.000458 0.003402 -0.002814 0.001451 0.000275 -0.000237 8 H 0.000698 -0.000115 -0.001326 -0.000257 -0.000451 0.000115 9 H -0.001281 0.002058 0.000740 -0.000433 0.000611 0.000025 10 C -0.010135 0.008166 0.012717 -0.001576 0.001746 0.000040 11 H -0.003811 0.003014 0.003746 -0.000620 0.000366 0.000001 12 C 0.011787 -0.012814 -0.008594 -0.000229 -0.000256 0.000042 13 H -0.003586 0.002173 0.003495 0.000079 -0.000058 0.000007 14 H 0.002173 -0.000408 -0.003418 -0.000058 -0.000013 0.000005 15 H 0.003495 -0.003418 -0.005368 -0.000034 0.000023 -0.000006 16 O 0.000079 -0.000058 -0.000034 0.000243 -0.000341 0.000104 17 O -0.000058 -0.000013 0.000023 -0.000341 0.000736 0.000007 18 H 0.000007 0.000005 -0.000006 0.000104 0.000007 -0.000053 19 O 0.001378 0.001566 -0.009699 0.001276 -0.000348 -0.000054 20 O 0.000335 -0.002845 0.006009 -0.000259 0.000117 0.000023 19 20 1 H -0.000361 0.000055 2 C 0.002551 -0.000680 3 H 0.000606 -0.000094 4 H -0.000080 -0.000027 5 C 0.002842 -0.003941 6 H -0.006425 0.001812 7 C 0.017984 0.000322 8 H 0.001575 -0.000193 9 H -0.004500 0.000190 10 C 0.022139 -0.007390 11 H -0.011491 0.003537 12 C -0.026750 0.007155 13 H 0.001378 0.000335 14 H 0.001566 -0.002845 15 H -0.009699 0.006009 16 O 0.001276 -0.000259 17 O -0.000348 0.000117 18 H -0.000054 0.000023 19 O 0.455022 -0.159986 20 O -0.159986 0.864654 Mulliken charges and spin densities: 1 2 1 H 0.213614 -0.000050 2 C -1.258604 -0.000333 3 H 0.272730 0.000014 4 H 0.262651 -0.000076 5 C 0.719116 -0.004177 6 H 0.439787 0.001371 7 C -0.480201 0.009702 8 H 0.315602 0.000307 9 H 0.394028 -0.001532 10 C 0.515037 -0.008349 11 H 0.295616 0.004657 12 C -1.149667 0.003743 13 H 0.250279 0.001487 14 H 0.238146 0.000290 15 H 0.285832 -0.003345 16 O -0.518836 -0.000035 17 O -0.291359 0.000262 18 H 0.130307 0.000025 19 O -0.224451 0.287244 20 O -0.409627 0.708795 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.509609 -0.000445 5 C 1.158903 -0.002805 7 C 0.229429 0.008476 10 C 0.810653 -0.003692 12 C -0.375410 0.002175 16 O -0.518836 -0.000035 17 O -0.161052 0.000287 19 O -0.224451 0.287244 20 O -0.409627 0.708795 APT charges: 1 1 H 0.008629 2 C -0.021367 3 H 0.004286 4 H -0.014811 5 C 0.453928 6 H -0.013474 7 C -0.024831 8 H 0.013403 9 H -0.001342 10 C 0.421359 11 H -0.007429 12 C -0.016372 13 H 0.013640 14 H -0.000523 15 H 0.008707 16 O -0.332749 17 O -0.304814 18 H 0.251406 19 O -0.333676 20 O -0.103970 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.023263 5 C 0.440454 7 C -0.012771 10 C 0.413930 12 C 0.005453 16 O -0.332749 17 O -0.053408 19 O -0.333676 20 O -0.103970 Electronic spatial extent (au): = 1492.2970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9521 Y= 1.0473 Z= 2.2124 Tot= 3.8349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8097 YY= -55.1897 ZZ= -55.8453 XY= -4.4624 XZ= -3.1598 YZ= -0.8782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8052 YY= -0.5748 ZZ= -1.2304 XY= -4.4624 XZ= -3.1598 YZ= -0.8782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 45.3779 YYY= -0.9727 ZZZ= -6.5115 XYY= 4.9235 XXY= 17.6018 XXZ= -3.4120 XZZ= 1.5754 YZZ= -0.3293 YYZ= -1.6987 XYZ= -0.0186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1144.9671 YYYY= -344.4712 ZZZZ= -287.8479 XXXY= 29.8105 XXXZ= -64.4559 YYYX= 15.0716 YYYZ= 1.2128 ZZZX= -8.7581 ZZZY= -5.6858 XXYY= -262.3097 XXZZ= -250.6936 YYZZ= -105.4198 XXYZ= -17.8549 YYXZ= -4.8008 ZZXY= 10.1280 N-N= 4.975674575610D+02 E-N=-2.162194182478D+03 KE= 4.950197488897D+02 Exact polarizability: 93.419 1.516 79.449 4.419 0.995 76.558 Approx polarizability: 88.328 5.298 87.840 4.984 1.132 85.300 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00693 -0.00247 -0.00231 2 C(13) 0.00002 0.02706 0.00966 0.00903 3 H(1) 0.00004 0.16297 0.05815 0.05436 4 H(1) 0.00001 0.05107 0.01822 0.01703 5 C(13) 0.00025 0.28619 0.10212 0.09546 6 H(1) 0.00011 0.51210 0.18273 0.17082 7 C(13) 0.00013 0.14909 0.05320 0.04973 8 H(1) -0.00038 -1.68122 -0.59990 -0.56079 9 H(1) -0.00016 -0.70687 -0.25223 -0.23579 10 C(13) -0.01000 -11.23804 -4.01001 -3.74861 11 H(1) 0.00300 13.42706 4.79111 4.47879 12 C(13) 0.00570 6.41218 2.28802 2.13887 13 H(1) -0.00012 -0.52635 -0.18782 -0.17557 14 H(1) -0.00020 -0.91064 -0.32494 -0.30376 15 H(1) -0.00029 -1.28425 -0.45825 -0.42838 16 O(17) 0.00071 -0.43276 -0.15442 -0.14435 17 O(17) -0.00001 0.00803 0.00287 0.00268 18 H(1) 0.00000 -0.01529 -0.00546 -0.00510 19 O(17) 0.04006 -24.28510 -8.66553 -8.10064 20 O(17) 0.03976 -24.10093 -8.59981 -8.03921 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001452 -0.001093 -0.000359 2 Atom 0.002135 -0.001343 -0.000791 3 Atom 0.001310 -0.000774 -0.000536 4 Atom 0.001615 -0.000835 -0.000780 5 Atom 0.006102 -0.002741 -0.003361 6 Atom 0.009301 -0.004320 -0.004981 7 Atom 0.003521 -0.003068 -0.000453 8 Atom 0.001433 -0.000379 -0.001055 9 Atom 0.001789 -0.004205 0.002416 10 Atom -0.000625 0.009404 -0.008779 11 Atom 0.001387 0.007909 -0.009297 12 Atom -0.000048 0.011611 -0.011563 13 Atom -0.002226 0.004957 -0.002731 14 Atom -0.004895 0.000710 0.004184 15 Atom -0.005761 0.010577 -0.004816 16 Atom 0.004599 -0.002237 -0.002363 17 Atom 0.001545 -0.000109 -0.001435 18 Atom 0.001216 -0.000459 -0.000756 19 Atom 0.322694 -0.621829 0.299135 20 Atom 0.597687 -1.169156 0.571469 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000425 0.001410 -0.000234 2 Atom -0.000010 0.001185 0.000029 3 Atom 0.000383 0.000818 0.000142 4 Atom -0.000286 0.000425 -0.000042 5 Atom 0.001786 0.002128 0.000663 6 Atom -0.003079 0.001045 0.000007 7 Atom 0.004665 0.006279 0.002678 8 Atom 0.002857 0.002192 0.001671 9 Atom 0.001655 0.006418 0.001937 10 Atom 0.010051 0.005179 0.006253 11 Atom 0.013524 -0.001069 -0.003442 12 Atom -0.014316 -0.003054 0.010816 13 Atom 0.001972 0.000621 0.002915 14 Atom -0.000519 -0.001180 0.006646 15 Atom -0.003893 0.000237 0.007215 16 Atom 0.001015 -0.001566 -0.000086 17 Atom 0.001583 -0.000196 -0.000285 18 Atom 0.000771 -0.000178 -0.000073 19 Atom -0.404794 -1.158609 0.439701 20 Atom -0.824029 -2.116410 0.812365 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0012 -0.620 -0.221 -0.207 0.1039 0.9890 0.1056 1 H(1) Bbb -0.0011 -0.603 -0.215 -0.201 -0.4844 -0.0424 0.8738 Bcc 0.0023 1.223 0.436 0.408 0.8686 -0.1419 0.4747 Baa -0.0014 -0.181 -0.065 -0.060 0.0725 0.9761 -0.2047 2 C(13) Bbb -0.0012 -0.162 -0.058 -0.054 -0.3260 0.2172 0.9201 Bcc 0.0026 0.343 0.122 0.114 0.9426 0.0000 0.3340 Baa -0.0008 -0.453 -0.162 -0.151 -0.3850 0.4609 0.7996 3 H(1) Bbb -0.0008 -0.448 -0.160 -0.149 0.0303 0.8722 -0.4882 Bcc 0.0017 0.901 0.321 0.300 0.9224 0.1638 0.3498 Baa -0.0009 -0.464 -0.166 -0.155 0.1661 0.9219 -0.3500 4 H(1) Bbb -0.0009 -0.454 -0.162 -0.151 -0.1158 0.3707 0.9215 Bcc 0.0017 0.918 0.328 0.306 0.9793 -0.1125 0.1683 Baa -0.0039 -0.524 -0.187 -0.175 -0.1435 -0.3138 0.9386 5 C(13) Bbb -0.0030 -0.405 -0.145 -0.135 -0.2458 0.9300 0.2733 Bcc 0.0069 0.929 0.332 0.310 0.9586 0.1915 0.2106 Baa -0.0052 -2.799 -0.999 -0.934 -0.1872 -0.6280 0.7554 6 H(1) Bbb -0.0048 -2.555 -0.912 -0.852 0.1155 0.7496 0.6517 Bcc 0.0100 5.354 1.910 1.786 0.9755 -0.2092 0.0678 Baa -0.0057 -0.764 -0.273 -0.255 -0.6073 0.7041 0.3680 7 C(13) Bbb -0.0046 -0.614 -0.219 -0.205 -0.2407 -0.6045 0.7594 Bcc 0.0103 1.378 0.492 0.460 0.7571 0.3726 0.5366 Baa -0.0025 -1.327 -0.474 -0.443 -0.4472 0.8430 -0.2990 8 H(1) Bbb -0.0023 -1.244 -0.444 -0.415 -0.5188 0.0278 0.8545 Bcc 0.0048 2.571 0.917 0.858 0.7286 0.5372 0.4249 Baa -0.0047 -2.528 -0.902 -0.843 0.1006 0.9339 -0.3431 9 H(1) Bbb -0.0043 -2.283 -0.815 -0.762 0.7302 -0.3035 -0.6122 Bcc 0.0090 4.811 1.717 1.605 0.6758 0.1889 0.7124 Baa -0.0114 -1.535 -0.548 -0.512 -0.3386 -0.1168 0.9337 10 C(13) Bbb -0.0066 -0.886 -0.316 -0.295 0.7876 -0.5780 0.2133 Bcc 0.0180 2.421 0.864 0.807 0.5148 0.8076 0.2877 Baa -0.0108 -5.752 -2.052 -1.919 -0.4532 0.4677 0.7589 11 H(1) Bbb -0.0082 -4.365 -1.558 -1.456 0.6499 -0.4093 0.6404 Bcc 0.0190 10.117 3.610 3.375 0.6101 0.7834 -0.1185 Baa -0.0164 -2.202 -0.786 -0.735 -0.2350 -0.4521 0.8604 12 C(13) Bbb -0.0080 -1.077 -0.384 -0.359 0.8275 0.3713 0.4211 Bcc 0.0244 3.279 1.170 1.094 -0.5099 0.8110 0.2869 Baa -0.0037 -1.981 -0.707 -0.661 0.0378 -0.3262 0.9445 13 H(1) Bbb -0.0027 -1.450 -0.518 -0.484 0.9719 -0.2077 -0.1106 Bcc 0.0064 3.431 1.224 1.145 0.2322 0.9222 0.3092 Baa -0.0051 -2.741 -0.978 -0.914 0.9147 -0.2654 0.3049 14 H(1) Bbb -0.0043 -2.288 -0.817 -0.763 0.3947 0.7488 -0.5324 Bcc 0.0094 5.029 1.795 1.678 -0.0871 0.6073 0.7897 Baa -0.0088 -4.684 -1.671 -1.563 -0.5558 -0.3862 0.7362 15 H(1) Bbb -0.0053 -2.819 -1.006 -0.940 0.8124 -0.0642 0.5796 Bcc 0.0141 7.504 2.677 2.503 -0.1765 0.9202 0.3494 Baa -0.0027 0.198 0.071 0.066 0.2400 -0.3248 0.9148 16 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.0585 0.9358 0.3476 Bcc 0.0051 -0.367 -0.131 -0.122 0.9690 0.1369 -0.2056 Baa -0.0015 0.109 0.039 0.036 -0.0960 0.3023 0.9484 17 O(17) Bbb -0.0010 0.074 0.026 0.025 -0.5164 0.7994 -0.3071 Bcc 0.0025 -0.183 -0.065 -0.061 0.8509 0.5192 -0.0794 Baa -0.0008 -0.413 -0.147 -0.138 -0.0201 0.2742 0.9615 18 H(1) Bbb -0.0008 -0.405 -0.145 -0.135 -0.3713 0.8908 -0.2618 Bcc 0.0015 0.818 0.292 0.273 0.9283 0.3623 -0.0839 Baa -0.8571 62.020 22.130 20.688 0.6062 -0.3188 0.7286 19 O(17) Bbb -0.7709 55.783 19.905 18.607 0.4043 0.9124 0.0629 Bcc 1.6280 -117.803 -42.035 -39.295 0.6849 -0.2565 -0.6820 Baa -1.5323 110.879 39.564 36.985 0.7204 0.0989 0.6865 20 O(17) Bbb -1.4883 107.690 38.426 35.921 0.1156 0.9588 -0.2594 Bcc 3.0206 -218.569 -77.991 -72.907 0.6839 -0.2662 -0.6793 --------------------------------------------------------------------------------- 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 --- 0.0010 0.0012 0.0013 2.3102 5.6264 9.8614 Low frequencies --- 39.3906 75.0903 87.8974 Diagonal vibrational polarizability: 15.3345977 15.6829571 69.8744738 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 -- 39.3433 75.0867 87.8968 Red. masses -- 5.5994 4.1875 6.7900 Frc consts -- 0.0051 0.0139 0.0309 IR Inten -- 1.1441 2.4767 0.1924 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.25 -0.20 0.17 0.05 0.05 0.02 -0.15 -0.13 2 6 -0.08 -0.13 -0.08 0.12 0.05 0.03 -0.01 -0.13 -0.12 3 1 -0.08 -0.21 0.10 0.04 0.10 0.00 0.06 -0.17 -0.11 4 1 -0.06 -0.07 -0.11 0.16 0.09 0.05 -0.08 -0.13 -0.20 5 6 -0.01 0.04 -0.12 0.09 -0.07 0.02 -0.05 -0.03 -0.02 6 1 -0.03 0.11 -0.26 0.18 -0.11 0.00 -0.11 0.01 -0.06 7 6 -0.01 0.02 -0.10 0.01 -0.18 0.02 0.00 -0.03 0.07 8 1 -0.03 0.03 -0.13 -0.02 -0.21 0.17 0.04 -0.06 0.10 9 1 0.02 0.03 -0.09 -0.07 -0.29 -0.07 0.00 -0.07 0.05 10 6 -0.04 -0.05 -0.08 0.08 -0.08 -0.06 0.01 0.00 0.07 11 1 -0.08 -0.18 -0.13 0.17 -0.15 -0.06 0.03 -0.17 0.02 12 6 0.01 0.07 -0.16 0.16 0.07 -0.16 0.10 0.20 -0.08 13 1 0.03 0.07 -0.33 0.27 0.03 -0.23 0.19 0.17 -0.24 14 1 0.06 0.22 -0.10 0.10 0.18 -0.14 0.07 0.38 -0.02 15 1 -0.02 0.00 -0.12 0.18 0.13 -0.19 0.11 0.19 -0.09 16 8 0.11 0.18 -0.02 0.05 -0.02 0.03 -0.11 0.05 0.00 17 8 0.22 0.08 0.18 -0.24 0.10 0.06 -0.15 0.05 0.05 18 1 0.22 0.01 0.23 -0.20 0.30 0.07 -0.16 0.11 -0.01 19 8 -0.07 -0.05 0.12 -0.06 -0.02 -0.03 -0.13 0.05 0.26 20 8 -0.15 -0.15 0.20 -0.16 0.09 0.07 0.34 -0.16 -0.21 4 5 6 A A A Frequencies -- 149.8539 175.8796 226.6068 Red. masses -- 4.2541 3.5790 1.0790 Frc consts -- 0.0563 0.0652 0.0326 IR Inten -- 1.7873 6.1638 14.2524 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.10 -0.04 -0.26 0.04 0.13 0.06 -0.44 -0.29 2 6 0.09 0.23 0.02 -0.10 -0.03 0.13 -0.02 0.00 0.01 3 1 -0.15 0.31 0.10 -0.11 -0.03 0.14 -0.32 -0.04 0.46 4 1 0.25 0.45 0.01 -0.03 -0.11 0.28 0.21 0.46 -0.12 5 6 0.05 0.01 -0.01 0.04 -0.02 -0.07 -0.01 0.00 0.00 6 1 0.19 -0.06 0.00 0.05 -0.01 -0.09 0.00 -0.01 0.00 7 6 -0.05 -0.13 0.00 0.02 0.04 -0.16 0.01 0.01 0.00 8 1 -0.12 -0.13 0.09 0.03 0.06 -0.24 0.02 0.00 -0.01 9 1 -0.03 -0.22 -0.04 0.08 0.11 -0.10 0.01 0.01 0.01 10 6 -0.07 -0.09 0.03 -0.05 0.01 -0.03 0.01 0.01 0.00 11 1 -0.10 -0.13 0.02 -0.20 0.02 -0.06 0.02 0.02 0.00 12 6 0.05 0.01 0.08 0.06 -0.01 0.17 0.00 0.01 0.00 13 1 0.14 -0.02 0.01 0.04 0.01 0.07 0.02 0.00 0.04 14 1 0.10 0.07 0.10 0.31 -0.01 0.22 -0.04 -0.02 -0.02 15 1 0.01 0.07 0.14 -0.07 -0.04 0.38 0.03 0.05 -0.04 16 8 -0.02 0.03 -0.02 0.23 -0.07 -0.04 -0.01 -0.01 -0.01 17 8 0.21 -0.07 -0.02 -0.11 0.08 -0.06 -0.03 -0.01 -0.03 18 1 0.17 -0.22 -0.08 0.01 0.22 0.31 0.05 -0.09 0.32 19 8 -0.24 -0.02 0.08 -0.10 0.02 0.05 0.03 0.01 0.00 20 8 -0.04 0.02 -0.14 0.00 -0.04 -0.06 0.01 0.00 0.02 7 8 9 A A A Frequencies -- 236.1560 252.0539 280.3715 Red. masses -- 1.0713 1.1251 3.3118 Frc consts -- 0.0352 0.0421 0.1534 IR Inten -- 1.3132 99.2488 1.3290 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.05 0.04 -0.04 -0.15 -0.08 0.04 -0.31 -0.12 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.06 -0.14 0.02 3 1 0.03 0.00 -0.05 -0.15 -0.01 0.18 0.10 -0.24 0.20 4 1 -0.02 -0.06 0.03 0.07 0.16 0.02 0.04 -0.04 -0.10 5 6 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.07 0.05 0.05 6 1 0.01 0.01 -0.02 0.00 -0.01 -0.01 0.03 0.08 0.02 7 6 0.00 0.00 -0.01 0.01 0.01 -0.03 0.04 0.03 0.07 8 1 0.01 0.00 -0.01 0.02 0.01 -0.05 -0.02 0.08 0.00 9 1 0.02 0.00 0.00 0.01 0.04 -0.02 0.13 0.06 0.12 10 6 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.07 0.09 11 1 0.00 -0.01 0.00 -0.02 0.01 -0.02 0.02 -0.13 0.07 12 6 -0.01 0.00 -0.01 0.02 0.01 0.02 -0.16 -0.09 -0.10 13 1 0.21 -0.13 0.52 0.06 -0.02 0.10 -0.32 -0.01 -0.20 14 1 -0.44 -0.33 -0.21 -0.01 -0.06 -0.01 -0.21 0.02 -0.07 15 1 0.20 0.42 -0.30 0.03 0.08 0.01 -0.11 -0.31 -0.21 16 8 0.03 0.00 -0.01 0.00 -0.01 0.00 0.11 0.00 0.03 17 8 0.00 0.01 -0.02 0.00 -0.01 0.06 0.02 0.08 -0.14 18 1 0.03 0.00 0.08 -0.20 0.25 -0.86 -0.03 0.17 -0.37 19 8 -0.03 0.01 0.03 0.01 0.01 0.00 -0.11 -0.03 0.09 20 8 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 0.15 -0.03 10 11 12 A A A Frequencies -- 299.7475 345.9895 360.1627 Red. masses -- 3.1781 2.5836 3.6769 Frc consts -- 0.1682 0.1822 0.2810 IR Inten -- 2.6196 3.6159 3.1880 Atom AN X Y Z X Y Z X Y Z 1 1 -0.38 0.01 0.10 0.05 -0.12 -0.03 0.34 -0.24 -0.11 2 6 -0.15 -0.06 0.13 0.04 -0.06 0.01 0.16 -0.09 -0.06 3 1 -0.10 -0.10 0.19 0.14 -0.14 0.07 0.28 -0.17 -0.01 4 1 -0.11 -0.18 0.29 -0.05 -0.07 -0.09 0.01 0.00 -0.34 5 6 -0.02 0.05 0.00 0.00 0.05 0.11 0.04 0.04 0.12 6 1 0.01 0.08 -0.11 -0.06 0.07 0.14 0.03 0.04 0.11 7 6 -0.05 -0.12 0.09 0.03 0.15 -0.01 -0.09 -0.01 0.05 8 1 -0.10 -0.18 0.37 -0.02 0.28 -0.39 -0.15 -0.05 0.30 9 1 -0.13 -0.36 -0.07 0.12 0.47 0.19 -0.24 -0.17 -0.08 10 6 0.03 -0.03 0.02 0.01 -0.10 -0.05 -0.08 0.13 -0.04 11 1 0.11 -0.01 0.05 -0.02 -0.14 -0.07 -0.06 0.21 -0.01 12 6 0.10 0.03 0.02 0.16 -0.03 0.03 -0.04 0.12 0.08 13 1 0.19 0.00 -0.04 0.34 -0.11 0.06 -0.01 0.11 0.09 14 1 0.11 0.09 0.04 0.21 -0.05 0.03 0.02 0.09 0.08 15 1 0.09 0.10 0.05 0.12 0.17 0.13 -0.09 0.18 0.15 16 8 -0.06 0.10 0.00 -0.11 0.05 0.07 0.10 -0.05 0.09 17 8 0.07 0.10 -0.21 0.00 0.03 -0.03 0.02 0.03 -0.07 18 1 0.05 -0.04 -0.20 0.00 -0.09 0.05 0.01 0.07 -0.11 19 8 0.06 -0.04 -0.04 -0.06 -0.09 -0.05 -0.02 0.07 -0.11 20 8 0.01 -0.03 0.02 -0.06 0.00 -0.06 -0.09 -0.21 -0.03 13 14 15 A A A Frequencies -- 449.4884 501.8604 585.8126 Red. masses -- 3.2396 2.9170 4.0723 Frc consts -- 0.3856 0.4329 0.8234 IR Inten -- 7.8698 8.3682 8.6103 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.05 -0.04 -0.14 0.02 0.11 -0.16 0.09 -0.05 2 6 -0.06 0.05 -0.07 0.10 -0.06 0.13 -0.12 0.06 -0.06 3 1 -0.09 0.09 -0.12 0.05 -0.06 0.18 -0.19 0.10 -0.06 4 1 -0.06 0.09 -0.10 0.21 -0.16 0.37 -0.06 0.08 0.01 5 6 -0.06 0.02 -0.04 0.14 -0.09 -0.06 -0.05 0.06 -0.03 6 1 -0.09 0.04 -0.04 0.22 -0.13 -0.06 -0.21 0.12 0.02 7 6 -0.01 0.02 0.07 0.13 -0.04 -0.04 0.16 0.06 0.21 8 1 -0.02 0.08 -0.12 0.23 0.00 -0.31 0.18 0.07 0.16 9 1 0.23 0.10 0.17 0.28 0.17 0.12 0.29 0.01 0.21 10 6 -0.11 -0.10 0.20 -0.02 0.04 0.10 0.20 0.05 0.11 11 1 -0.07 -0.03 0.23 -0.03 0.14 0.13 0.41 0.08 0.17 12 6 -0.03 0.16 0.03 -0.10 0.10 0.02 0.08 -0.07 -0.03 13 1 0.29 0.04 -0.18 -0.13 0.12 -0.06 -0.18 0.04 0.00 14 1 -0.22 0.50 0.10 -0.25 0.23 0.03 0.02 -0.12 -0.06 15 1 0.06 0.36 -0.09 -0.02 0.03 -0.12 0.14 -0.33 -0.15 16 8 0.13 -0.06 -0.03 -0.13 0.08 -0.06 0.06 -0.03 -0.05 17 8 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.02 18 1 0.00 0.12 -0.04 0.00 -0.10 0.07 0.00 0.06 0.01 19 8 0.08 -0.18 -0.09 -0.02 0.02 -0.06 -0.13 0.07 -0.06 20 8 -0.01 0.03 -0.02 -0.06 -0.08 -0.03 -0.14 -0.15 -0.08 16 17 18 A A A Frequencies -- 597.4072 811.7688 836.1298 Red. masses -- 2.5114 3.0224 3.0772 Frc consts -- 0.5281 1.1735 1.2675 IR Inten -- 0.7941 1.7276 6.5285 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.07 -0.12 0.09 0.04 0.06 0.29 0.04 0.24 2 6 0.05 -0.01 0.04 -0.03 -0.01 -0.01 0.10 -0.09 0.08 3 1 0.28 -0.23 0.29 -0.17 0.11 -0.12 -0.19 0.14 -0.09 4 1 -0.03 -0.19 0.09 0.05 0.09 0.00 0.32 0.07 0.22 5 6 0.11 0.22 -0.03 0.00 -0.04 0.00 -0.07 -0.14 0.00 6 1 0.03 0.16 0.19 -0.15 0.04 -0.01 -0.24 -0.04 -0.02 7 6 0.00 0.09 0.02 0.16 0.08 -0.07 -0.08 0.10 0.18 8 1 -0.24 0.06 0.46 0.29 -0.13 0.45 -0.02 0.08 0.15 9 1 -0.05 -0.32 -0.21 -0.12 -0.29 -0.35 -0.24 0.16 0.18 10 6 -0.02 -0.01 -0.01 0.09 0.14 -0.05 -0.01 0.04 -0.06 11 1 -0.07 -0.05 -0.03 -0.18 -0.09 -0.17 0.14 -0.13 -0.08 12 6 0.00 0.00 0.00 -0.05 0.10 0.03 -0.02 0.02 -0.03 13 1 0.07 -0.03 0.00 -0.24 0.18 0.19 0.01 0.00 0.14 14 1 0.01 0.01 0.01 -0.02 -0.07 -0.02 0.24 -0.19 -0.03 15 1 -0.01 0.07 0.03 -0.06 0.00 0.04 -0.16 0.13 0.23 16 8 -0.02 -0.03 -0.14 -0.03 0.00 0.10 0.02 0.01 -0.22 17 8 -0.05 -0.11 0.08 0.00 0.01 -0.02 0.03 0.07 0.02 18 1 -0.04 -0.02 0.08 -0.01 -0.06 -0.01 0.04 0.11 0.03 19 8 -0.01 -0.05 0.00 -0.05 -0.24 0.02 -0.01 -0.07 0.01 20 8 0.00 0.02 -0.01 -0.02 0.03 -0.03 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 902.1461 919.5687 960.5197 Red. masses -- 1.6361 1.9671 2.7066 Frc consts -- 0.7845 0.9801 1.4713 IR Inten -- 3.9880 4.6227 14.1203 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.04 -0.19 -0.09 0.15 0.05 0.04 0.08 0.09 2 6 -0.02 0.05 -0.07 0.02 -0.05 -0.06 0.07 -0.05 0.00 3 1 0.04 -0.07 0.12 -0.35 0.16 -0.11 -0.14 0.07 -0.04 4 1 -0.02 -0.11 0.07 0.35 0.03 0.30 0.29 0.01 0.22 5 6 0.07 0.02 -0.02 0.05 -0.01 -0.08 0.00 0.02 -0.09 6 1 0.23 -0.04 -0.07 -0.17 0.14 -0.18 -0.01 0.14 -0.36 7 6 -0.03 -0.07 0.09 0.09 0.07 0.07 -0.17 0.04 -0.01 8 1 0.03 0.01 -0.25 0.02 0.05 0.24 -0.23 0.10 -0.11 9 1 0.05 0.21 0.27 0.09 -0.13 -0.04 -0.28 0.20 0.04 10 6 0.03 0.01 -0.07 -0.09 -0.07 -0.04 0.05 0.08 0.07 11 1 0.26 -0.19 -0.08 -0.09 -0.03 -0.04 -0.01 0.12 0.07 12 6 -0.06 0.10 -0.01 -0.06 -0.05 -0.04 0.11 -0.01 0.03 13 1 -0.19 0.14 0.28 0.32 -0.21 -0.11 -0.19 0.12 -0.01 14 1 0.23 -0.25 -0.06 0.13 0.06 0.05 -0.16 -0.01 -0.04 15 1 -0.24 0.10 0.29 -0.17 0.29 0.19 0.26 -0.32 -0.28 16 8 0.02 0.01 0.04 0.01 0.03 0.11 0.07 0.13 0.07 17 8 -0.02 -0.04 -0.01 -0.03 -0.06 -0.02 -0.07 -0.16 -0.04 18 1 -0.01 0.00 -0.01 -0.03 -0.04 -0.02 -0.04 0.02 -0.04 19 8 0.00 -0.05 0.01 0.01 0.08 0.00 -0.01 -0.06 0.00 20 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 985.7282 1028.0041 1071.9545 Red. masses -- 2.1361 1.7421 2.7297 Frc consts -- 1.2229 1.0847 1.8481 IR Inten -- 1.0923 7.4344 10.4069 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.14 0.23 -0.13 -0.07 -0.14 -0.15 0.06 -0.05 2 6 -0.03 -0.02 0.13 -0.03 0.06 -0.01 -0.08 -0.01 -0.08 3 1 0.16 0.01 -0.15 0.20 -0.11 0.12 -0.26 0.09 -0.10 4 1 -0.26 0.15 -0.33 -0.22 -0.07 -0.13 -0.01 0.02 -0.01 5 6 -0.07 0.05 0.02 0.01 -0.08 0.04 0.09 -0.08 0.18 6 1 -0.07 0.12 -0.12 0.29 -0.19 0.00 0.00 -0.07 0.27 7 6 0.07 -0.05 -0.02 0.01 0.02 0.06 0.06 0.01 0.03 8 1 0.09 -0.05 -0.05 0.39 -0.15 0.07 -0.19 0.09 0.12 9 1 0.32 -0.13 0.00 -0.24 0.14 0.06 -0.33 0.10 -0.02 10 6 0.00 -0.05 -0.02 -0.02 0.13 0.00 0.04 -0.15 -0.12 11 1 0.15 -0.13 -0.01 -0.20 0.20 -0.01 -0.20 -0.10 -0.16 12 6 -0.05 0.04 -0.02 -0.01 -0.10 -0.03 -0.02 0.06 0.13 13 1 -0.02 0.02 0.11 0.35 -0.25 -0.23 -0.22 0.16 -0.05 14 1 0.13 -0.10 -0.02 0.05 0.15 0.06 -0.42 0.25 0.10 15 1 -0.16 0.11 0.18 0.00 0.19 -0.01 0.14 -0.12 -0.18 16 8 0.05 0.14 -0.03 0.04 0.08 -0.02 0.04 0.10 -0.08 17 8 -0.05 -0.13 -0.02 -0.02 -0.06 -0.02 -0.02 -0.06 -0.01 18 1 -0.03 0.05 -0.02 0.00 0.06 -0.01 0.02 0.13 0.02 19 8 0.01 0.02 0.00 -0.02 -0.04 0.01 0.02 0.05 0.00 20 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1137.7129 1149.7261 1172.0353 Red. masses -- 2.0770 2.1473 2.0419 Frc consts -- 1.5840 1.6724 1.6526 IR Inten -- 17.3620 16.0065 12.4170 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.02 0.09 0.27 -0.01 0.18 -0.11 -0.05 -0.11 2 6 0.00 -0.03 0.02 -0.15 -0.07 0.01 0.02 0.04 -0.01 3 1 -0.04 0.04 -0.07 -0.29 0.18 -0.41 0.11 -0.06 0.10 4 1 0.05 0.06 0.00 -0.14 0.23 -0.27 -0.08 -0.09 -0.01 5 6 0.00 0.09 -0.04 0.24 0.01 0.01 -0.01 -0.13 -0.01 6 1 -0.07 0.16 -0.12 0.41 -0.05 -0.04 0.07 -0.22 0.09 7 6 -0.03 -0.06 0.00 -0.04 0.02 0.00 -0.05 0.13 -0.11 8 1 -0.09 0.03 -0.21 -0.28 0.13 0.03 -0.27 0.13 0.18 9 1 -0.09 0.12 0.08 -0.05 0.07 0.02 -0.18 -0.12 -0.28 10 6 0.19 0.03 -0.11 -0.02 0.06 0.07 0.12 -0.07 0.12 11 1 0.35 0.19 -0.03 0.06 0.09 0.10 0.58 -0.14 0.20 12 6 -0.12 -0.05 0.09 0.01 -0.02 -0.05 -0.07 0.01 -0.02 13 1 0.25 -0.17 -0.24 0.07 -0.05 0.03 0.11 -0.07 0.07 14 1 -0.21 0.47 0.24 0.16 -0.10 -0.04 0.12 0.03 0.04 15 1 -0.03 0.33 -0.01 -0.05 0.03 0.06 -0.16 0.18 0.17 16 8 -0.02 -0.04 0.00 -0.04 -0.03 -0.02 0.01 0.04 0.02 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 0.00 -0.02 0.01 0.00 -0.02 0.03 0.00 -0.01 -0.01 19 8 -0.04 -0.03 0.02 -0.01 -0.02 0.00 0.00 0.03 0.01 20 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 28 29 30 A A A Frequencies -- 1182.4979 1273.2283 1287.6897 Red. masses -- 2.1194 3.1636 2.1223 Frc consts -- 1.7460 3.0217 2.0734 IR Inten -- 16.9463 5.2673 12.1140 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.16 -0.01 -0.01 0.11 0.09 0.01 -0.07 -0.05 2 6 0.02 -0.04 -0.09 0.01 -0.05 -0.02 -0.01 0.02 0.01 3 1 -0.31 0.08 0.02 -0.13 0.04 -0.04 0.05 -0.02 0.02 4 1 0.25 -0.04 0.22 0.13 0.07 0.04 -0.07 -0.05 -0.01 5 6 -0.02 0.04 0.19 -0.01 0.11 0.06 0.01 -0.08 -0.03 6 1 -0.32 0.10 0.44 0.12 0.14 -0.14 -0.05 -0.13 0.16 7 6 0.00 -0.10 -0.11 -0.01 -0.04 -0.05 -0.01 0.01 0.04 8 1 -0.14 -0.02 -0.18 0.51 -0.26 -0.08 -0.42 0.20 0.00 9 1 0.25 -0.08 -0.03 -0.54 0.22 -0.05 0.61 -0.25 0.06 10 6 -0.01 0.10 0.07 0.03 -0.04 0.07 -0.06 0.06 -0.11 11 1 0.13 0.20 0.13 -0.06 -0.16 0.02 0.19 0.34 0.03 12 6 -0.02 -0.02 -0.06 -0.02 0.01 -0.03 0.02 -0.01 0.03 13 1 0.14 -0.09 0.01 0.07 -0.04 0.07 -0.03 0.02 -0.13 14 1 0.21 -0.09 -0.03 0.07 -0.04 -0.01 -0.08 0.01 0.01 15 1 -0.09 0.10 0.08 -0.08 -0.01 0.07 0.10 -0.02 -0.10 16 8 0.02 0.05 -0.05 -0.01 -0.03 -0.02 0.01 0.02 0.02 17 8 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 0.02 0.12 0.02 0.01 0.06 0.02 -0.01 -0.04 -0.01 19 8 -0.02 -0.04 0.00 0.18 0.03 0.16 0.11 -0.04 0.14 20 8 0.02 0.00 0.02 -0.17 -0.01 -0.17 -0.10 0.01 -0.10 31 32 33 A A A Frequencies -- 1308.3735 1364.2655 1367.1244 Red. masses -- 1.2961 1.3129 1.2225 Frc consts -- 1.3072 1.4398 1.3462 IR Inten -- 1.2842 0.8084 6.4097 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.09 0.08 0.12 0.06 0.10 -0.10 0.00 -0.05 2 6 0.00 -0.05 -0.03 -0.01 -0.03 -0.03 0.02 0.02 0.01 3 1 -0.13 0.02 -0.03 -0.02 -0.05 0.04 -0.01 0.03 0.01 4 1 0.14 0.03 0.09 0.15 0.01 0.13 -0.08 -0.02 -0.07 5 6 -0.04 0.04 0.04 -0.09 0.04 -0.02 0.02 -0.01 0.05 6 1 0.50 -0.20 0.02 0.49 -0.31 0.16 -0.09 0.21 -0.38 7 6 -0.06 0.07 -0.01 0.02 0.01 0.02 0.02 0.02 -0.01 8 1 0.44 -0.17 0.06 -0.14 0.09 -0.01 0.16 -0.06 0.04 9 1 0.32 -0.20 -0.06 0.02 -0.04 -0.01 -0.14 0.01 -0.06 10 6 -0.05 0.00 -0.04 0.08 -0.06 0.00 -0.05 -0.08 -0.04 11 1 0.42 -0.16 0.01 -0.41 0.50 0.08 0.29 0.68 0.28 12 6 0.02 -0.01 0.05 0.00 0.02 -0.05 0.03 0.02 -0.02 13 1 -0.03 0.02 -0.10 -0.07 0.04 0.16 -0.09 0.07 0.04 14 1 -0.12 0.04 0.03 0.04 0.04 -0.03 -0.07 -0.06 -0.06 15 1 0.09 -0.06 -0.09 -0.12 0.07 0.15 -0.06 -0.04 0.10 16 8 0.00 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 18 1 0.01 0.03 0.00 -0.02 -0.06 -0.03 0.05 0.17 0.04 19 8 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.02 0.01 20 8 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.01 0.01 34 35 36 A A A Frequencies -- 1384.9286 1400.0792 1414.8761 Red. masses -- 1.1887 1.1934 1.2671 Frc consts -- 1.3433 1.3783 1.4945 IR Inten -- 23.3397 50.9237 15.1964 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 -0.02 0.04 -0.14 0.03 -0.04 0.39 0.01 0.10 2 6 -0.03 -0.01 0.00 0.04 0.00 0.00 -0.08 0.03 -0.06 3 1 0.08 -0.04 -0.04 -0.14 0.07 0.02 0.22 -0.23 0.22 4 1 0.06 0.06 0.05 -0.08 -0.06 -0.08 0.16 -0.06 0.32 5 6 0.04 0.02 -0.07 -0.03 -0.01 0.09 0.01 -0.01 0.03 6 1 -0.23 -0.08 0.52 0.15 0.12 -0.45 0.02 0.07 -0.18 7 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 8 1 0.24 -0.11 -0.03 -0.14 0.04 0.08 -0.07 0.03 0.03 9 1 -0.24 0.09 0.00 0.10 0.01 0.02 -0.02 0.02 0.00 10 6 -0.04 -0.03 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 11 1 0.23 0.19 0.12 -0.05 -0.04 -0.03 0.02 0.06 0.02 12 6 0.02 0.01 0.00 -0.01 0.00 0.00 -0.06 0.07 0.04 13 1 -0.03 0.02 -0.01 0.01 -0.01 -0.01 0.37 -0.12 -0.17 14 1 -0.06 -0.03 -0.03 0.03 0.00 0.01 0.20 -0.33 -0.04 15 1 -0.01 -0.04 0.03 0.01 0.01 -0.02 0.09 -0.29 -0.24 16 8 0.04 0.03 0.01 0.04 0.00 -0.03 0.00 -0.01 -0.01 17 8 -0.02 0.02 0.01 -0.03 0.03 0.02 0.00 0.00 0.00 18 1 -0.16 -0.57 -0.13 -0.21 -0.75 -0.16 -0.01 -0.02 -0.01 19 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1417.8439 1427.7292 1469.4660 Red. masses -- 1.3184 1.7480 1.0934 Frc consts -- 1.5615 2.0993 1.3911 IR Inten -- 12.9189 14.5607 6.5372 Atom AN X Y Z X Y Z X Y Z 1 1 0.38 0.01 0.09 -0.03 0.08 0.06 -0.01 -0.07 -0.05 2 6 -0.08 0.03 -0.06 0.02 -0.02 0.01 0.00 0.00 0.01 3 1 0.22 -0.23 0.22 -0.04 0.00 0.03 0.05 0.01 -0.08 4 1 0.15 -0.06 0.31 0.02 0.04 -0.05 0.05 0.01 0.06 5 6 0.03 -0.01 0.04 -0.10 0.04 -0.03 -0.01 0.00 -0.01 6 1 -0.03 0.11 -0.19 0.31 -0.18 0.03 -0.02 -0.01 0.04 7 6 0.01 -0.01 -0.01 0.18 -0.06 -0.01 -0.03 -0.02 -0.08 8 1 -0.05 0.01 0.01 -0.44 0.18 0.10 -0.03 -0.22 0.65 9 1 0.00 0.01 -0.01 -0.45 0.27 0.02 0.27 0.53 0.34 10 6 -0.03 0.03 0.01 -0.12 0.05 -0.01 0.02 -0.01 0.00 11 1 0.07 -0.13 -0.02 0.42 -0.14 0.05 -0.03 0.04 0.00 12 6 0.07 -0.08 -0.04 0.02 -0.01 0.02 0.00 0.00 0.00 13 1 -0.37 0.11 0.14 -0.02 0.02 -0.20 0.01 0.00 -0.05 14 1 -0.20 0.33 0.04 -0.09 -0.12 -0.04 -0.08 -0.03 -0.03 15 1 -0.08 0.31 0.23 0.04 0.03 -0.01 -0.04 0.01 0.07 16 8 0.00 -0.01 -0.01 0.00 -0.01 0.01 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 -0.03 -0.01 0.02 0.09 0.01 0.01 0.04 0.01 19 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1494.3379 1496.7142 1506.4610 Red. masses -- 1.0638 1.0464 1.0473 Frc consts -- 1.3996 1.3810 1.4003 IR Inten -- 3.9019 8.3638 8.5948 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.04 -0.03 -0.19 0.55 0.36 -0.11 -0.06 -0.07 2 6 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.01 0.01 3 1 0.02 0.01 -0.04 0.14 -0.25 0.35 0.19 -0.01 -0.19 4 1 0.02 0.00 0.02 0.04 0.41 -0.36 0.14 0.16 0.05 5 6 -0.01 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.00 0.01 6 1 0.02 -0.01 0.00 -0.08 0.01 -0.01 0.00 0.01 -0.02 7 6 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.04 0.00 0.08 -0.02 -0.02 0.07 0.02 -0.02 0.03 9 1 -0.01 0.07 0.03 0.07 0.03 0.04 -0.03 0.02 0.00 10 6 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.03 0.01 11 1 0.13 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.07 0.04 12 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 -0.03 -0.03 0.02 13 1 0.13 -0.11 0.63 0.00 0.00 0.03 -0.35 0.13 -0.08 14 1 0.26 0.49 0.21 0.03 0.03 0.02 0.50 -0.07 0.11 15 1 0.09 -0.34 -0.23 0.01 0.00 -0.02 0.26 0.44 -0.40 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1510.2125 3056.1571 3056.6553 Red. masses -- 1.0555 1.0362 1.0363 Frc consts -- 1.4183 5.7023 5.7045 IR Inten -- 0.2117 12.1502 12.0261 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 -0.10 -0.15 -0.15 -0.31 0.41 0.02 0.04 -0.05 2 6 -0.04 -0.01 0.03 -0.04 0.01 -0.03 0.01 0.00 0.00 3 1 0.47 -0.06 -0.42 0.23 0.48 0.21 -0.03 -0.06 -0.03 4 1 0.35 0.42 0.10 0.39 -0.28 -0.32 -0.05 0.04 0.04 5 6 -0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.02 -0.09 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 1 -0.05 0.05 -0.08 -0.04 -0.08 -0.02 -0.03 -0.06 -0.02 9 1 0.01 -0.09 -0.05 0.04 0.08 -0.14 0.02 0.04 -0.07 10 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.04 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 12 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 -0.03 13 1 0.14 -0.05 0.00 0.02 0.05 0.00 0.22 0.49 0.02 14 1 -0.21 0.01 -0.05 -0.01 -0.02 0.06 -0.13 -0.22 0.62 15 1 -0.11 -0.16 0.17 -0.04 0.00 -0.03 -0.40 0.03 -0.26 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.03 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 46 47 48 A A A Frequencies -- 3065.6153 3079.7930 3109.3390 Red. masses -- 1.0625 1.0856 1.0871 Frc consts -- 5.8834 6.0670 6.1925 IR Inten -- 15.9545 3.5702 1.3479 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.04 0.06 -0.02 -0.03 0.04 -0.01 -0.01 0.01 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.05 0.10 0.04 -0.05 -0.10 -0.04 -0.01 -0.03 -0.01 4 1 0.08 -0.06 -0.06 0.05 -0.03 -0.04 0.02 -0.01 -0.01 5 6 0.00 0.00 0.00 -0.03 -0.07 -0.03 0.00 -0.01 0.00 6 1 -0.02 -0.04 -0.02 0.39 0.82 0.32 0.04 0.09 0.03 7 6 0.00 0.00 -0.07 0.01 0.01 -0.01 -0.01 -0.03 0.00 8 1 0.19 0.43 0.11 -0.05 -0.11 -0.03 0.13 0.30 0.09 9 1 -0.19 -0.41 0.70 -0.03 -0.06 0.11 0.02 0.03 -0.06 10 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.07 11 1 0.02 0.03 -0.09 0.01 0.02 -0.05 -0.18 -0.27 0.82 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 13 1 0.02 0.06 0.00 0.00 -0.01 0.00 0.08 0.16 0.01 14 1 -0.02 -0.03 0.09 0.00 0.00 0.00 0.03 0.06 -0.17 15 1 -0.05 0.00 -0.03 0.00 0.00 0.00 -0.12 0.00 -0.07 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 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 -- 3120.4754 3135.9168 3137.2081 Red. masses -- 1.0995 1.1017 1.1029 Frc consts -- 6.3082 6.3830 6.3955 IR Inten -- 1.6729 7.3449 18.6343 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.07 0.10 -0.21 -0.45 0.59 -0.01 -0.04 0.02 2 6 0.01 0.01 0.00 0.05 0.04 -0.06 0.02 -0.07 -0.05 3 1 -0.05 -0.11 -0.05 -0.12 -0.25 -0.13 0.27 0.53 0.23 4 1 0.00 0.00 0.00 -0.28 0.21 0.22 -0.47 0.33 0.37 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 6 1 0.05 0.11 0.04 -0.03 -0.06 -0.02 0.06 0.11 0.05 7 6 -0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.30 0.68 0.20 -0.01 -0.03 -0.01 0.00 0.01 0.00 9 1 0.10 0.21 -0.38 -0.01 -0.02 0.04 0.00 -0.01 0.01 10 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.05 0.08 -0.24 0.02 0.03 -0.09 -0.02 -0.03 0.11 12 6 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.01 13 1 -0.09 -0.19 -0.01 0.10 0.22 0.02 -0.09 -0.20 -0.01 14 1 -0.04 -0.06 0.19 0.05 0.07 -0.21 -0.04 -0.06 0.18 15 1 0.04 0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 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 52 53 54 A A A Frequencies -- 3138.0712 3150.2862 3840.8609 Red. masses -- 1.1006 1.1025 1.0685 Frc consts -- 6.3854 6.4463 9.2869 IR Inten -- 33.3016 9.3928 42.8821 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.15 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.14 0.28 0.12 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.06 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.08 0.03 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.08 0.17 0.05 0.01 0.02 0.01 0.00 0.00 0.00 9 1 0.03 0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.07 0.09 -0.30 -0.02 -0.03 0.09 0.00 0.00 0.00 12 6 -0.02 -0.06 0.04 -0.07 -0.02 -0.06 0.00 0.00 0.00 13 1 0.24 0.53 0.04 0.16 0.39 0.01 0.00 0.00 0.00 14 1 0.11 0.16 -0.50 -0.07 -0.09 0.24 0.00 0.00 0.00 15 1 -0.09 -0.01 -0.04 0.73 -0.05 0.45 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.95 -0.16 -0.25 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 -- 715.104542038.877242118.85701 X 0.99904 -0.04376 0.00254 Y 0.04379 0.99897 -0.01222 Z -0.00201 0.01232 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12112 0.04248 0.04088 Rotational constants (GHZ): 2.52374 0.88516 0.85175 Zero-point vibrational energy 435651.3 (Joules/Mol) 104.12317 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.61 108.03 126.46 215.61 253.05 (Kelvin) 326.04 339.78 362.65 403.39 431.27 497.80 518.19 646.71 722.06 842.85 859.53 1167.95 1203.00 1297.99 1323.05 1381.97 1418.24 1479.07 1542.30 1636.91 1654.20 1686.30 1701.35 1831.89 1852.70 1882.46 1962.87 1966.98 1992.60 2014.40 2035.69 2039.96 2054.18 2114.23 2150.02 2153.44 2167.46 2172.86 4397.12 4397.84 4410.73 4431.13 4473.64 4489.66 4511.88 4513.74 4514.98 4532.55 5526.14 Zero-point correction= 0.165931 (Hartree/Particle) Thermal correction to Energy= 0.176895 Thermal correction to Enthalpy= 0.177839 Thermal correction to Gibbs Free Energy= 0.128364 Sum of electronic and zero-point Energies= -497.701125 Sum of electronic and thermal Energies= -497.690160 Sum of electronic and thermal Enthalpies= -497.689216 Sum of electronic and thermal Free Energies= -497.738692 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.003 38.402 104.131 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.514 Vibrational 109.226 32.441 32.625 Vibration 1 0.594 1.981 5.292 Vibration 2 0.599 1.966 4.015 Vibration 3 0.601 1.958 3.706 Vibration 4 0.618 1.903 2.674 Vibration 5 0.628 1.872 2.372 Vibration 6 0.650 1.800 1.906 Vibration 7 0.655 1.785 1.832 Vibration 8 0.664 1.759 1.716 Vibration 9 0.680 1.710 1.531 Vibration 10 0.692 1.674 1.418 Vibration 11 0.724 1.583 1.184 Vibration 12 0.735 1.554 1.121 Vibration 13 0.808 1.362 0.797 Vibration 14 0.857 1.246 0.653 Vibration 15 0.943 1.062 0.475 Vibration 16 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.905565D-59 -59.043080 -135.951717 Total V=0 0.190389D+18 17.279642 39.787846 Vib (Bot) 0.116638D-72 -72.933161 -167.934809 Vib (Bot) 1 0.525919D+01 0.720919 1.659977 Vib (Bot) 2 0.274477D+01 0.438506 1.009696 Vib (Bot) 3 0.234001D+01 0.369218 0.850156 Vib (Bot) 4 0.135317D+01 0.131352 0.302449 Vib (Bot) 5 0.114358D+01 0.058268 0.134168 Vib (Bot) 6 0.870446D+00 -0.060258 -0.138750 Vib (Bot) 7 0.831747D+00 -0.080009 -0.184227 Vib (Bot) 8 0.773569D+00 -0.111501 -0.256740 Vib (Bot) 9 0.685605D+00 -0.163926 -0.377453 Vib (Bot) 10 0.634547D+00 -0.197536 -0.454844 Vib (Bot) 11 0.534634D+00 -0.271943 -0.626172 Vib (Bot) 12 0.508856D+00 -0.293405 -0.675591 Vib (Bot) 13 0.381675D+00 -0.418306 -0.963186 Vib (Bot) 14 0.326947D+00 -0.485523 -1.117958 Vib (Bot) 15 0.258605D+00 -0.587363 -1.352453 Vib (Bot) 16 0.250613D+00 -0.600997 -1.383847 Vib (V=0) 0.245223D+04 3.389562 7.804754 Vib (V=0) 1 0.578290D+01 0.762146 1.754906 Vib (V=0) 2 0.328994D+01 0.517188 1.190869 Vib (V=0) 3 0.289284D+01 0.461324 1.062237 Vib (V=0) 4 0.194259D+01 0.288381 0.664022 Vib (V=0) 5 0.174811D+01 0.242570 0.558537 Vib (V=0) 6 0.150383D+01 0.177199 0.408015 Vib (V=0) 7 0.147047D+01 0.167455 0.385579 Vib (V=0) 8 0.142109D+01 0.152622 0.351425 Vib (V=0) 9 0.134856D+01 0.129870 0.299038 Vib (V=0) 10 0.130787D+01 0.116564 0.268398 Vib (V=0) 11 0.123201D+01 0.090613 0.208644 Vib (V=0) 12 0.121340D+01 0.084003 0.193423 Vib (V=0) 13 0.112903D+01 0.052705 0.121357 Vib (V=0) 14 0.109741D+01 0.040367 0.092949 Vib (V=0) 15 0.106292D+01 0.026500 0.061018 Vib (V=0) 16 0.105929D+01 0.025015 0.057600 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.629184D+06 5.798778 13.352179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000940 -0.000000521 0.000002353 2 6 0.000001591 0.000001309 -0.000001006 3 1 -0.000000255 -0.000002419 -0.000000351 4 1 0.000003577 0.000002740 -0.000002315 5 6 -0.000002840 -0.000002691 -0.000029542 6 1 -0.000001312 0.000000879 0.000005567 7 6 0.000000655 -0.000005236 0.000002345 8 1 0.000002415 -0.000001840 0.000002930 9 1 -0.000000254 0.000003163 -0.000003628 10 6 0.000019810 -0.000029404 0.000009331 11 1 -0.000004994 0.000004362 0.000001007 12 6 -0.000000434 0.000000391 -0.000002959 13 1 0.000001427 -0.000002762 0.000000696 14 1 0.000000190 0.000001348 0.000002123 15 1 -0.000002733 0.000000642 -0.000001098 16 8 -0.000007697 0.000016114 0.000018688 17 8 -0.000005781 -0.000006536 0.000000523 18 1 0.000012008 -0.000003259 -0.000001168 19 8 0.000004803 0.000023869 0.000014205 20 8 -0.000019234 -0.000000149 -0.000017703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029542 RMS 0.000008983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028051 RMS 0.000005204 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 --- 0.00194 0.00235 0.00278 0.00300 0.00456 Eigenvalues --- 0.00699 0.01399 0.03319 0.03681 0.03758 Eigenvalues --- 0.04050 0.04420 0.04492 0.04507 0.04562 Eigenvalues --- 0.05409 0.05567 0.06663 0.06802 0.07466 Eigenvalues --- 0.10891 0.12320 0.12481 0.13030 0.13244 Eigenvalues --- 0.14201 0.14356 0.17201 0.17885 0.18260 Eigenvalues --- 0.18641 0.20355 0.21021 0.24393 0.27656 Eigenvalues --- 0.28703 0.30204 0.30808 0.31984 0.32781 Eigenvalues --- 0.33598 0.33865 0.34137 0.34190 0.34286 Eigenvalues --- 0.34420 0.34643 0.34722 0.34751 0.35004 Eigenvalues --- 0.35040 0.44695 0.52889 0.53622 Angle between quadratic step and forces= 76.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019416 RMS(Int)= 0.00000002 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 2.05928 0.00000 0.00000 -0.00001 -0.00001 2.05927 R2 2.05948 0.00000 0.00000 -0.00001 -0.00001 2.05947 R3 2.05894 0.00000 0.00000 -0.00001 -0.00001 2.05893 R4 2.86828 0.00000 0.00000 -0.00003 -0.00003 2.86825 R5 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R6 2.88081 0.00000 0.00000 -0.00002 -0.00002 2.88078 R7 2.69641 0.00002 0.00000 0.00008 0.00008 2.69649 R8 2.06047 0.00000 0.00000 0.00000 0.00000 2.06046 R9 2.06440 0.00000 0.00000 0.00000 0.00000 2.06440 R10 2.86277 0.00000 0.00000 0.00001 0.00001 2.86278 R11 2.05833 0.00000 0.00000 0.00001 0.00001 2.05835 R12 2.85840 0.00000 0.00000 0.00001 0.00001 2.85841 R13 2.76482 -0.00003 0.00000 -0.00015 -0.00015 2.76468 R14 2.05898 0.00000 0.00000 -0.00001 -0.00001 2.05897 R15 2.06090 0.00000 0.00000 -0.00001 -0.00001 2.06090 R16 2.05635 0.00000 0.00000 -0.00001 -0.00001 2.05635 R17 2.69868 -0.00001 0.00000 -0.00003 -0.00003 2.69865 R18 1.81736 -0.00001 0.00000 -0.00002 -0.00002 1.81734 R19 2.45567 -0.00003 0.00000 -0.00004 -0.00004 2.45563 A1 1.88575 0.00000 0.00000 0.00002 0.00002 1.88577 A2 1.88897 0.00000 0.00000 -0.00002 -0.00002 1.88895 A3 1.91988 0.00000 0.00000 -0.00001 -0.00001 1.91987 A4 1.90272 0.00000 0.00000 -0.00001 -0.00001 1.90271 A5 1.93691 0.00000 0.00000 0.00004 0.00004 1.93695 A6 1.92843 0.00000 0.00000 -0.00003 -0.00003 1.92841 A7 1.91364 0.00000 0.00000 0.00000 0.00000 1.91364 A8 1.96402 0.00000 0.00000 0.00005 0.00005 1.96407 A9 1.96022 0.00000 0.00000 0.00002 0.00002 1.96024 A10 1.91045 0.00000 0.00000 0.00004 0.00004 1.91048 A11 1.75834 0.00000 0.00000 -0.00006 -0.00006 1.75828 A12 1.94587 0.00000 0.00000 -0.00005 -0.00005 1.94582 A13 1.90126 0.00000 0.00000 -0.00004 -0.00004 1.90122 A14 1.90289 0.00000 0.00000 0.00006 0.00006 1.90295 A15 1.99058 0.00000 0.00000 0.00001 0.00001 1.99058 A16 1.86846 0.00000 0.00000 -0.00002 -0.00002 1.86844 A17 1.89324 0.00000 0.00000 -0.00005 -0.00005 1.89319 A18 1.90360 0.00000 0.00000 0.00004 0.00004 1.90364 A19 1.93521 0.00000 0.00000 -0.00006 -0.00006 1.93515 A20 1.98440 0.00000 0.00000 -0.00006 -0.00006 1.98434 A21 1.84043 0.00000 0.00000 0.00003 0.00003 1.84045 A22 1.93991 0.00000 0.00000 -0.00001 -0.00001 1.93990 A23 1.84897 0.00000 0.00000 0.00007 0.00007 1.84905 A24 1.90704 0.00000 0.00000 0.00004 0.00004 1.90709 A25 1.91171 0.00000 0.00000 -0.00001 -0.00001 1.91170 A26 1.93414 0.00000 0.00000 0.00001 0.00001 1.93415 A27 1.92476 0.00000 0.00000 0.00002 0.00002 1.92478 A28 1.89548 0.00000 0.00000 0.00000 0.00000 1.89548 A29 1.89404 0.00000 0.00000 -0.00001 -0.00001 1.89403 A30 1.90301 0.00000 0.00000 0.00000 0.00000 1.90301 A31 1.90147 0.00000 0.00000 -0.00001 -0.00001 1.90146 A32 1.76783 -0.00001 0.00000 -0.00005 -0.00005 1.76778 A33 1.96002 0.00000 0.00000 0.00002 0.00002 1.96004 D1 -1.03706 0.00000 0.00000 0.00022 0.00022 -1.03685 D2 1.09356 0.00000 0.00000 0.00030 0.00030 1.09386 D3 -2.97664 0.00000 0.00000 0.00028 0.00028 -2.97635 D4 -3.12294 0.00000 0.00000 0.00017 0.00017 -3.12277 D5 -0.99232 0.00000 0.00000 0.00025 0.00025 -0.99206 D6 1.22067 0.00000 0.00000 0.00024 0.00024 1.22091 D7 1.04746 0.00000 0.00000 0.00017 0.00017 1.04763 D8 -3.10510 0.00000 0.00000 0.00025 0.00025 -3.10485 D9 -0.89212 0.00000 0.00000 0.00024 0.00024 -0.89188 D10 1.10494 0.00000 0.00000 0.00032 0.00032 1.10526 D11 -0.92847 0.00000 0.00000 0.00033 0.00033 -0.92814 D12 -3.06064 0.00000 0.00000 0.00023 0.00023 -3.06041 D13 -3.04582 0.00000 0.00000 0.00038 0.00038 -3.04544 D14 1.20396 0.00000 0.00000 0.00039 0.00039 1.20435 D15 -0.92821 0.00000 0.00000 0.00029 0.00029 -0.92792 D16 -1.11570 0.00000 0.00000 0.00030 0.00030 -1.11540 D17 3.13408 0.00000 0.00000 0.00031 0.00031 3.13438 D18 1.00191 0.00000 0.00000 0.00021 0.00021 1.00211 D19 -1.14133 0.00000 0.00000 0.00019 0.00019 -1.14114 D20 3.10682 0.00000 0.00000 0.00021 0.00021 3.10703 D21 1.08136 0.00000 0.00000 0.00023 0.00023 1.08159 D22 -0.80307 0.00000 0.00000 -0.00016 -0.00016 -0.80323 D23 -3.00384 0.00000 0.00000 -0.00005 -0.00005 -3.00389 D24 1.19055 0.00000 0.00000 -0.00008 -0.00008 1.19047 D25 1.31898 0.00000 0.00000 -0.00025 -0.00025 1.31874 D26 -0.88179 0.00000 0.00000 -0.00014 -0.00014 -0.88193 D27 -2.97058 0.00000 0.00000 -0.00017 -0.00017 -2.97075 D28 -2.93484 0.00000 0.00000 -0.00027 -0.00027 -2.93512 D29 1.14757 0.00000 0.00000 -0.00016 -0.00016 1.14741 D30 -0.94122 0.00000 0.00000 -0.00020 -0.00020 -0.94142 D31 1.14659 0.00000 0.00000 -0.00006 -0.00006 1.14653 D32 -0.94437 0.00000 0.00000 -0.00005 -0.00005 -0.94443 D33 -3.05324 0.00000 0.00000 -0.00007 -0.00007 -3.05331 D34 -1.05170 0.00000 0.00000 0.00007 0.00007 -1.05163 D35 3.14052 0.00000 0.00000 0.00008 0.00008 3.14060 D36 1.03166 0.00000 0.00000 0.00007 0.00007 1.03172 D37 -3.08603 0.00000 0.00000 -0.00003 -0.00003 -3.08607 D38 1.10619 0.00000 0.00000 -0.00003 -0.00003 1.10616 D39 -1.00267 0.00000 0.00000 -0.00004 -0.00004 -1.00272 D40 -2.87130 0.00000 0.00000 -0.00004 -0.00004 -2.87134 D41 -0.81860 0.00000 0.00000 -0.00006 -0.00006 -0.81866 D42 1.27267 0.00000 0.00000 -0.00001 -0.00001 1.27265 D43 1.92483 0.00000 0.00000 0.00016 0.00016 1.92498 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-8.467548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5178 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0923 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5245 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4269 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0904 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0924 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5149 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0892 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5126 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4631 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0896 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0882 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4281 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9617 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2995 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.0452 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.23 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0012 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.0176 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9769 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.491 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.6435 -DE/DX = 0.0 ! ! A8 A(2,5,7) 112.53 -DE/DX = 0.0 ! ! A9 A(2,5,16) 112.3124 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.4606 -DE/DX = 0.0 ! ! A11 A(6,5,16) 100.7457 -DE/DX = 0.0 ! ! A12 A(7,5,16) 111.4903 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.9344 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.0273 -DE/DX = 0.0 ! ! A15 A(5,7,10) 114.0516 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.0549 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.4745 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.0683 -DE/DX = 0.0 ! ! A19 A(7,10,11) 110.8793 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.6977 -DE/DX = 0.0 ! ! A21 A(7,10,19) 105.4487 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1485 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.9384 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.2655 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.533 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.8181 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.2807 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6032 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.5205 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.0342 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.9465 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.2891 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.3006 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -59.4194 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 62.6565 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -170.5488 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.9314 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -56.8555 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 69.9392 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.0149 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -177.9091 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -51.1144 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 63.3082 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -53.1977 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -175.3618 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -174.5125 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 68.9817 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) -53.1825 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -63.9249 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 179.5693 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) 57.4051 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) -65.3934 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 178.0078 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 61.9575 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -46.0124 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -172.1075 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 68.2137 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 75.5721 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -50.5231 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -170.2018 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -168.154 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 65.7508 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -53.928 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 65.6948 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -54.1087 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -174.9376 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -60.2582 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 179.9384 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 59.1095 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -176.8166 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 63.38 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -57.4489 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -164.5133 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -46.9022 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 72.9184 -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 16:39:02 2017.