Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224545/Gau-10836.inp" -scrdir="/scratch/7224545/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 10847. 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-r018.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 0.57491 2.44484 0.41078 6 1.42373 1.92895 -0.05073 1 1.42319 2.15608 -1.12261 1 2.3436 2.32718 0.3891 6 1.32449 0.4229 0.18592 1 1.35179 0.20699 1.26231 6 0.10084 -0.23858 -0.46816 1 0.20629 -1.3254 -0.37954 1 0.10658 0.00502 -1.53777 6 -1.24269 0.17609 0.13216 1 -1.44261 1.2427 -0.00875 6 -1.46889 -0.23021 1.58227 1 -0.80854 0.33771 2.24714 1 -1.26782 -1.29801 1.72478 1 -2.50284 -0.02045 1.87235 8 2.53133 -0.10083 -0.39319 8 2.62775 -1.50883 -0.01445 1 3.50256 -1.50286 0.41371 8 -2.245 -0.51137 -0.71548 8 -3.45308 0.00493 -0.57192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0953 estimate D2E/DX2 ! ! R2 R(2,3) 1.0957 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5278 estimate D2E/DX2 ! ! R5 R(5,6) 1.0982 estimate D2E/DX2 ! ! R6 R(5,7) 1.5371 estimate D2E/DX2 ! ! R7 R(5,16) 1.4374 estimate D2E/DX2 ! ! R8 R(7,8) 1.0955 estimate D2E/DX2 ! ! R9 R(7,9) 1.097 estimate D2E/DX2 ! ! R10 R(7,10) 1.5289 estimate D2E/DX2 ! ! R11 R(10,11) 1.0943 estimate D2E/DX2 ! ! R12 R(10,12) 1.5228 estimate D2E/DX2 ! ! R13 R(10,19) 1.4818 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.0959 estimate D2E/DX2 ! ! R16 R(12,15) 1.0942 estimate D2E/DX2 ! ! R17 R(16,17) 1.4612 estimate D2E/DX2 ! ! R18 R(17,18) 0.974 estimate D2E/DX2 ! ! R19 R(19,20) 1.3216 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3122 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.0955 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.4083 estimate D2E/DX2 ! ! A4 A(3,2,4) 108.5468 estimate D2E/DX2 ! ! A5 A(3,2,5) 110.8454 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.5475 estimate D2E/DX2 ! ! A7 A(2,5,6) 110.1223 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.206 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.0185 estimate D2E/DX2 ! ! A10 A(6,5,7) 110.6262 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.6012 estimate D2E/DX2 ! ! A12 A(7,5,16) 109.8861 estimate D2E/DX2 ! ! A13 A(5,7,8) 108.4137 estimate D2E/DX2 ! ! A14 A(5,7,9) 108.3718 estimate D2E/DX2 ! ! A15 A(5,7,10) 114.5677 estimate D2E/DX2 ! ! A16 A(8,7,9) 107.3771 estimate D2E/DX2 ! ! A17 A(8,7,10) 108.7774 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.1002 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.9841 estimate D2E/DX2 ! ! A20 A(7,10,12) 115.5994 estimate D2E/DX2 ! ! A21 A(7,10,19) 104.121 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.8261 estimate D2E/DX2 ! ! A23 A(11,10,19) 104.7712 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.6909 estimate D2E/DX2 ! ! A25 A(10,12,13) 110.4871 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.8882 estimate D2E/DX2 ! ! A27 A(10,12,15) 109.9785 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.3932 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.0149 estimate D2E/DX2 ! ! A30 A(14,12,15) 109.0078 estimate D2E/DX2 ! ! A31 A(5,16,17) 107.5813 estimate D2E/DX2 ! ! A32 A(16,17,18) 99.6309 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.0202 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -61.4115 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 63.7613 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -176.4616 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 178.5629 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -56.2644 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 63.5128 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 58.1514 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.6758 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -56.8987 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 171.0034 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 54.756 estimate D2E/DX2 ! ! D12 D(2,5,7,10) -67.313 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -64.0907 estimate D2E/DX2 ! ! D14 D(6,5,7,9) 179.6619 estimate D2E/DX2 ! ! D15 D(6,5,7,10) 57.5928 estimate D2E/DX2 ! ! D16 D(16,5,7,8) 54.5777 estimate D2E/DX2 ! ! D17 D(16,5,7,9) -61.6697 estimate D2E/DX2 ! ! D18 D(16,5,7,10) 176.2613 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 170.6357 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 53.8145 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -66.7002 estimate D2E/DX2 ! ! D22 D(5,7,10,11) 63.6093 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -64.6018 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 176.258 estimate D2E/DX2 ! ! D25 D(8,7,10,11) -174.9061 estimate D2E/DX2 ! ! D26 D(8,7,10,12) 56.8828 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -62.2574 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -58.0623 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 173.7265 estimate D2E/DX2 ! ! D30 D(9,7,10,19) 54.5864 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 69.0549 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -51.152 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -171.7938 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -59.727 estimate D2E/DX2 ! ! D35 D(11,10,12,14) -179.9338 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 59.4243 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -174.3506 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 65.4425 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -55.1993 estimate D2E/DX2 ! ! D40 D(7,10,19,20) -163.1481 estimate D2E/DX2 ! ! D41 D(11,10,19,20) -45.403 estimate D2E/DX2 ! ! D42 D(12,10,19,20) 73.1099 estimate D2E/DX2 ! ! D43 D(5,16,17,18) -123.9026 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.574907 2.444836 0.410779 2 6 0 1.423731 1.928952 -0.050731 3 1 0 1.423192 2.156076 -1.122610 4 1 0 2.343602 2.327181 0.389095 5 6 0 1.324493 0.422896 0.185917 6 1 0 1.351789 0.206988 1.262313 7 6 0 0.100843 -0.238575 -0.468164 8 1 0 0.206287 -1.325396 -0.379544 9 1 0 0.106575 0.005017 -1.537765 10 6 0 -1.242689 0.176090 0.132164 11 1 0 -1.442612 1.242703 -0.008748 12 6 0 -1.468887 -0.230205 1.582270 13 1 0 -0.808537 0.337710 2.247137 14 1 0 -1.267817 -1.298008 1.724782 15 1 0 -2.502841 -0.020450 1.872350 16 8 0 2.531328 -0.100825 -0.393185 17 8 0 2.627748 -1.508829 -0.014445 18 1 0 3.502555 -1.502860 0.413714 19 8 0 -2.245001 -0.511370 -0.715479 20 8 0 -3.453080 0.004930 -0.571921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.095276 0.000000 3 H 1.776021 1.095678 0.000000 4 H 1.772737 1.094621 1.778112 0.000000 5 C 2.168106 1.527761 2.173913 2.169370 0.000000 6 H 2.517264 2.166661 3.080893 2.498284 1.098176 7 C 2.863210 2.573413 2.812696 3.513967 1.537103 8 H 3.869773 3.490139 3.762134 4.301191 2.150966 9 H 3.157353 2.765447 2.555952 3.756265 2.151517 10 C 2.920358 3.196212 3.549891 4.189832 2.579579 11 H 2.385688 2.947647 3.207456 3.958508 2.892550 12 C 3.564454 3.961804 4.623293 4.743307 3.190504 13 H 3.118671 3.577048 4.431959 4.164888 2.967440 14 H 4.373913 4.561814 5.223013 5.288516 3.471266 15 H 4.205515 4.787105 5.396368 5.585645 4.205841 16 O 3.309733 2.337529 2.617944 2.557815 1.437391 17 O 4.475091 3.642707 4.013790 3.867629 2.338842 18 H 4.914818 4.039128 4.480162 4.001624 2.916227 19 O 4.237864 4.456081 4.553753 5.507516 3.798244 20 O 4.810771 5.268471 5.358052 6.318063 4.855329 6 7 8 9 10 6 H 0.000000 7 C 2.181271 0.000000 8 H 2.521125 1.095514 0.000000 9 H 3.071121 1.097003 1.766753 0.000000 10 C 2.830107 1.528862 2.148450 2.153704 0.000000 11 H 3.239904 2.188036 3.074328 2.503945 1.094298 12 C 2.872233 2.582325 2.802564 3.503145 1.522842 13 H 2.377809 2.920948 3.270358 3.908145 2.165114 14 H 3.056342 2.793679 2.569420 3.772405 2.170260 15 H 3.909226 3.507813 3.756765 4.294017 2.157512 16 O 2.055902 2.435540 2.627846 2.683411 3.820455 17 O 2.490424 2.864377 2.455691 3.311880 4.223829 18 H 2.875673 3.734671 3.395016 4.196980 5.041377 19 O 4.167085 2.374566 2.604670 2.544154 1.481799 20 O 5.147039 3.563766 3.898428 3.688360 2.326125 11 12 13 14 15 11 H 0.000000 12 C 2.168291 0.000000 13 H 2.511987 1.095736 0.000000 14 H 3.080729 1.095875 1.777461 0.000000 15 H 2.501634 1.094168 1.771838 1.783035 0.000000 16 O 4.212488 4.463281 4.279990 4.511378 5.521048 17 O 4.913124 4.578951 4.509159 4.271391 5.665528 18 H 5.671972 5.263118 5.033354 4.951496 6.355308 19 O 2.054281 2.441528 3.400215 2.743822 2.646572 20 O 2.427185 2.938171 3.879618 3.427516 2.622605 16 17 18 19 20 16 O 0.000000 17 O 1.461238 0.000000 18 H 1.886815 0.973983 0.000000 19 O 4.804762 5.022953 5.940752 0.000000 20 O 5.988011 6.291162 7.185107 1.321601 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.574907 2.444836 0.410779 2 6 0 1.423731 1.928952 -0.050731 3 1 0 1.423192 2.156076 -1.122610 4 1 0 2.343602 2.327181 0.389095 5 6 0 1.324493 0.422896 0.185917 6 1 0 1.351789 0.206988 1.262313 7 6 0 0.100843 -0.238575 -0.468164 8 1 0 0.206287 -1.325396 -0.379544 9 1 0 0.106575 0.005017 -1.537765 10 6 0 -1.242689 0.176090 0.132164 11 1 0 -1.442612 1.242703 -0.008748 12 6 0 -1.468887 -0.230205 1.582270 13 1 0 -0.808537 0.337710 2.247137 14 1 0 -1.267817 -1.298008 1.724782 15 1 0 -2.502841 -0.020450 1.872350 16 8 0 2.531328 -0.100825 -0.393185 17 8 0 2.627748 -1.508829 -0.014445 18 1 0 3.502555 -1.502860 0.413714 19 8 0 -2.245001 -0.511370 -0.715479 20 8 0 -3.453080 0.004930 -0.571921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8208454 0.7504058 0.7020944 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 484.1302168968 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 = 484.1182668466 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.27D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 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) = -497.862492695 A.U. after 20 cycles NFock= 20 Conv=0.45D-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 -- -19.36952 -19.32283 -19.32272 -19.31965 -10.36443 Alpha occ. eigenvalues -- -10.36135 -10.30007 -10.29680 -10.29530 -1.29003 Alpha occ. eigenvalues -- -1.22803 -1.03128 -0.98981 -0.89007 -0.84873 Alpha occ. eigenvalues -- -0.80687 -0.72504 -0.68209 -0.62919 -0.61980 Alpha occ. eigenvalues -- -0.60301 -0.58984 -0.56087 -0.55620 -0.53029 Alpha occ. eigenvalues -- -0.51410 -0.50213 -0.49113 -0.48993 -0.46313 Alpha occ. eigenvalues -- -0.46193 -0.44207 -0.42839 -0.41090 -0.37073 Alpha occ. eigenvalues -- -0.36697 -0.35863 Alpha virt. eigenvalues -- 0.02534 0.03253 0.03772 0.04350 0.05251 Alpha virt. eigenvalues -- 0.05634 0.05776 0.06157 0.06661 0.07820 Alpha virt. eigenvalues -- 0.08290 0.08557 0.10289 0.11028 0.11376 Alpha virt. eigenvalues -- 0.11565 0.11705 0.12463 0.12746 0.12865 Alpha virt. eigenvalues -- 0.12990 0.13659 0.14135 0.14475 0.14642 Alpha virt. eigenvalues -- 0.15196 0.15786 0.16076 0.17167 0.17366 Alpha virt. eigenvalues -- 0.17891 0.18186 0.19489 0.19717 0.20154 Alpha virt. eigenvalues -- 0.20419 0.21037 0.21344 0.22115 0.22673 Alpha virt. eigenvalues -- 0.23195 0.23884 0.24359 0.25041 0.25455 Alpha virt. eigenvalues -- 0.26156 0.26349 0.26963 0.27613 0.28232 Alpha virt. eigenvalues -- 0.28580 0.28792 0.29360 0.30219 0.30531 Alpha virt. eigenvalues -- 0.30788 0.31407 0.31650 0.32083 0.32367 Alpha virt. eigenvalues -- 0.32943 0.33359 0.33745 0.34461 0.35362 Alpha virt. eigenvalues -- 0.35694 0.36225 0.36782 0.37029 0.37149 Alpha virt. eigenvalues -- 0.38314 0.38485 0.39105 0.39457 0.39497 Alpha virt. eigenvalues -- 0.40244 0.40585 0.40954 0.41344 0.41721 Alpha virt. eigenvalues -- 0.42091 0.42584 0.43353 0.43470 0.44400 Alpha virt. eigenvalues -- 0.44893 0.45371 0.45594 0.46496 0.47247 Alpha virt. eigenvalues -- 0.47962 0.48085 0.48704 0.48935 0.49853 Alpha virt. eigenvalues -- 0.50473 0.50988 0.51936 0.52268 0.52915 Alpha virt. eigenvalues -- 0.53959 0.54139 0.54644 0.55476 0.55782 Alpha virt. eigenvalues -- 0.56423 0.56737 0.57120 0.57696 0.58522 Alpha virt. eigenvalues -- 0.59770 0.59964 0.60366 0.61187 0.61321 Alpha virt. eigenvalues -- 0.62293 0.63789 0.63952 0.64260 0.65000 Alpha virt. eigenvalues -- 0.66324 0.66578 0.67596 0.67929 0.68556 Alpha virt. eigenvalues -- 0.70072 0.70701 0.71403 0.72338 0.73016 Alpha virt. eigenvalues -- 0.74068 0.74359 0.75381 0.75667 0.76320 Alpha virt. eigenvalues -- 0.77349 0.77822 0.78213 0.78922 0.79827 Alpha virt. eigenvalues -- 0.80026 0.80436 0.81024 0.81351 0.82447 Alpha virt. eigenvalues -- 0.82452 0.83412 0.83948 0.84734 0.85330 Alpha virt. eigenvalues -- 0.85532 0.86559 0.86927 0.87928 0.88190 Alpha virt. eigenvalues -- 0.88981 0.89684 0.90157 0.90824 0.91484 Alpha virt. eigenvalues -- 0.91691 0.91898 0.92917 0.93216 0.94198 Alpha virt. eigenvalues -- 0.94755 0.95232 0.96063 0.96447 0.96900 Alpha virt. eigenvalues -- 0.97685 0.98183 0.98495 0.99367 1.00604 Alpha virt. eigenvalues -- 1.00845 1.01314 1.02409 1.02584 1.03440 Alpha virt. eigenvalues -- 1.03762 1.04196 1.04629 1.06114 1.06692 Alpha virt. eigenvalues -- 1.07453 1.07784 1.08574 1.09859 1.10754 Alpha virt. eigenvalues -- 1.11370 1.12013 1.12645 1.12941 1.13575 Alpha virt. eigenvalues -- 1.13963 1.15130 1.16272 1.16633 1.17702 Alpha virt. eigenvalues -- 1.18285 1.19178 1.19558 1.21419 1.21628 Alpha virt. eigenvalues -- 1.22492 1.23549 1.24385 1.24856 1.25152 Alpha virt. eigenvalues -- 1.26033 1.27172 1.27277 1.27878 1.29146 Alpha virt. eigenvalues -- 1.29830 1.30547 1.32119 1.33183 1.35333 Alpha virt. eigenvalues -- 1.36461 1.36732 1.37315 1.37601 1.39011 Alpha virt. eigenvalues -- 1.39724 1.40223 1.40414 1.41776 1.42401 Alpha virt. eigenvalues -- 1.43394 1.44638 1.45030 1.45261 1.46324 Alpha virt. eigenvalues -- 1.47021 1.47997 1.48421 1.49155 1.50213 Alpha virt. eigenvalues -- 1.50934 1.51945 1.52472 1.53104 1.53827 Alpha virt. eigenvalues -- 1.54635 1.55815 1.56459 1.57036 1.57635 Alpha virt. eigenvalues -- 1.58299 1.59303 1.59507 1.59946 1.61047 Alpha virt. eigenvalues -- 1.61907 1.62557 1.62798 1.63603 1.64152 Alpha virt. eigenvalues -- 1.64506 1.65780 1.66291 1.67716 1.68270 Alpha virt. eigenvalues -- 1.69032 1.70206 1.70804 1.72558 1.72685 Alpha virt. eigenvalues -- 1.73347 1.74547 1.75384 1.76545 1.77049 Alpha virt. eigenvalues -- 1.77458 1.77832 1.78397 1.79262 1.80692 Alpha virt. eigenvalues -- 1.81714 1.82434 1.83164 1.83928 1.84490 Alpha virt. eigenvalues -- 1.85449 1.85997 1.86633 1.87456 1.87744 Alpha virt. eigenvalues -- 1.88243 1.90025 1.90976 1.91616 1.93224 Alpha virt. eigenvalues -- 1.93315 1.94749 1.96076 1.98066 1.98976 Alpha virt. eigenvalues -- 1.99227 2.00902 2.02439 2.03032 2.05403 Alpha virt. eigenvalues -- 2.05565 2.06450 2.07620 2.08259 2.09305 Alpha virt. eigenvalues -- 2.09409 2.10679 2.11069 2.12235 2.12807 Alpha virt. eigenvalues -- 2.13259 2.14393 2.16312 2.17136 2.17272 Alpha virt. eigenvalues -- 2.18878 2.19395 2.21642 2.22368 2.23858 Alpha virt. eigenvalues -- 2.24546 2.25099 2.26001 2.26376 2.28443 Alpha virt. eigenvalues -- 2.29517 2.31227 2.32253 2.33151 2.34241 Alpha virt. eigenvalues -- 2.36663 2.37123 2.38243 2.39066 2.40334 Alpha virt. eigenvalues -- 2.41060 2.41655 2.43511 2.45600 2.46621 Alpha virt. eigenvalues -- 2.48465 2.49311 2.50026 2.52025 2.52803 Alpha virt. eigenvalues -- 2.55253 2.56529 2.57335 2.58261 2.59287 Alpha virt. eigenvalues -- 2.62221 2.65811 2.67210 2.69665 2.70451 Alpha virt. eigenvalues -- 2.70948 2.72221 2.75003 2.76186 2.77874 Alpha virt. eigenvalues -- 2.81329 2.82495 2.84026 2.87989 2.88615 Alpha virt. eigenvalues -- 2.90027 2.92192 2.93869 2.94809 2.96124 Alpha virt. eigenvalues -- 2.96432 3.02413 3.04097 3.04990 3.08101 Alpha virt. eigenvalues -- 3.08684 3.13024 3.13966 3.17805 3.19759 Alpha virt. eigenvalues -- 3.21247 3.21699 3.23247 3.23614 3.26422 Alpha virt. eigenvalues -- 3.27958 3.29670 3.32095 3.32517 3.32890 Alpha virt. eigenvalues -- 3.35092 3.35914 3.36400 3.40622 3.41864 Alpha virt. eigenvalues -- 3.43766 3.44260 3.45315 3.46930 3.47568 Alpha virt. eigenvalues -- 3.49469 3.51017 3.51536 3.52177 3.53674 Alpha virt. eigenvalues -- 3.55126 3.56128 3.57240 3.59777 3.60278 Alpha virt. eigenvalues -- 3.62119 3.64182 3.65028 3.65615 3.67287 Alpha virt. eigenvalues -- 3.68012 3.69102 3.70495 3.71192 3.73631 Alpha virt. eigenvalues -- 3.74320 3.74874 3.76566 3.77591 3.79106 Alpha virt. eigenvalues -- 3.79655 3.80539 3.81719 3.82537 3.83878 Alpha virt. eigenvalues -- 3.86558 3.88686 3.89802 3.91006 3.93088 Alpha virt. eigenvalues -- 3.93727 3.94832 3.95408 3.96830 3.97434 Alpha virt. eigenvalues -- 4.00245 4.01925 4.02107 4.03485 4.04185 Alpha virt. eigenvalues -- 4.04972 4.06249 4.07321 4.08773 4.09570 Alpha virt. eigenvalues -- 4.10947 4.13347 4.14997 4.16291 4.16988 Alpha virt. eigenvalues -- 4.18132 4.20411 4.20852 4.22276 4.25315 Alpha virt. eigenvalues -- 4.26634 4.28206 4.30327 4.31434 4.32842 Alpha virt. eigenvalues -- 4.33306 4.35530 4.38103 4.40812 4.41261 Alpha virt. eigenvalues -- 4.42210 4.42883 4.44009 4.46625 4.47692 Alpha virt. eigenvalues -- 4.48513 4.51050 4.51522 4.53808 4.54829 Alpha virt. eigenvalues -- 4.55587 4.59147 4.59443 4.61169 4.63140 Alpha virt. eigenvalues -- 4.64693 4.65888 4.67835 4.68087 4.69577 Alpha virt. eigenvalues -- 4.70457 4.71701 4.72044 4.73970 4.75613 Alpha virt. eigenvalues -- 4.79243 4.79754 4.81393 4.84390 4.87425 Alpha virt. eigenvalues -- 4.87968 4.91140 4.92128 4.93552 4.94862 Alpha virt. eigenvalues -- 4.96163 4.97649 4.99037 5.00878 5.02464 Alpha virt. eigenvalues -- 5.02817 5.06017 5.07445 5.07737 5.10640 Alpha virt. eigenvalues -- 5.12764 5.13314 5.15904 5.16997 5.18247 Alpha virt. eigenvalues -- 5.18549 5.19798 5.21257 5.23118 5.26169 Alpha virt. eigenvalues -- 5.26727 5.27846 5.28599 5.30198 5.32574 Alpha virt. eigenvalues -- 5.34178 5.36643 5.38567 5.41008 5.44156 Alpha virt. eigenvalues -- 5.48417 5.49293 5.51787 5.53166 5.55990 Alpha virt. eigenvalues -- 5.57921 5.61206 5.63657 5.64563 5.67162 Alpha virt. eigenvalues -- 5.72191 5.80058 5.80684 5.81403 5.84570 Alpha virt. eigenvalues -- 5.89124 5.89589 5.92010 5.93632 5.95256 Alpha virt. eigenvalues -- 5.96485 6.01218 6.02836 6.03349 6.09270 Alpha virt. eigenvalues -- 6.13597 6.19323 6.22783 6.24993 6.26599 Alpha virt. eigenvalues -- 6.29441 6.30403 6.32929 6.39556 6.40654 Alpha virt. eigenvalues -- 6.41730 6.44459 6.49584 6.51535 6.53484 Alpha virt. eigenvalues -- 6.55747 6.57655 6.58815 6.60858 6.62222 Alpha virt. eigenvalues -- 6.64087 6.66646 6.69067 6.71434 6.74724 Alpha virt. eigenvalues -- 6.76244 6.78209 6.80973 6.82638 6.86898 Alpha virt. eigenvalues -- 6.90561 6.92229 6.92649 6.94930 6.96996 Alpha virt. eigenvalues -- 6.99385 7.06078 7.08557 7.11883 7.14323 Alpha virt. eigenvalues -- 7.17651 7.19166 7.21980 7.26658 7.30779 Alpha virt. eigenvalues -- 7.35462 7.45507 7.46240 7.52888 7.66967 Alpha virt. eigenvalues -- 7.79606 7.82694 7.92360 8.13856 8.27823 Alpha virt. eigenvalues -- 8.32413 13.23598 14.58615 14.66311 15.36918 Alpha virt. eigenvalues -- 17.11543 17.23014 17.42377 18.05208 18.87556 Beta occ. eigenvalues -- -19.36071 -19.32272 -19.31965 -19.30585 -10.36477 Beta occ. eigenvalues -- -10.36137 -10.30005 -10.29680 -10.29508 -1.26129 Beta occ. eigenvalues -- -1.22803 -1.03117 -0.96445 -0.87890 -0.84225 Beta occ. eigenvalues -- -0.80599 -0.71980 -0.68059 -0.62812 -0.60667 Beta occ. eigenvalues -- -0.60115 -0.55972 -0.55488 -0.54853 -0.51516 Beta occ. eigenvalues -- -0.50880 -0.49870 -0.48980 -0.47452 -0.46213 Beta occ. eigenvalues -- -0.44765 -0.44031 -0.42308 -0.40965 -0.36189 Beta occ. eigenvalues -- -0.34814 Beta virt. eigenvalues -- -0.03302 0.02547 0.03276 0.03802 0.04367 Beta virt. eigenvalues -- 0.05283 0.05658 0.05808 0.06196 0.06705 Beta virt. eigenvalues -- 0.07831 0.08288 0.08694 0.10308 0.11042 Beta virt. eigenvalues -- 0.11422 0.11583 0.11715 0.12587 0.12796 Beta virt. eigenvalues -- 0.12880 0.13042 0.13706 0.14377 0.14497 Beta virt. eigenvalues -- 0.14738 0.15262 0.15859 0.16155 0.17180 Beta virt. eigenvalues -- 0.17384 0.17900 0.18262 0.19511 0.19718 Beta virt. eigenvalues -- 0.20184 0.20650 0.21119 0.22090 0.22163 Beta virt. eigenvalues -- 0.23054 0.23259 0.23927 0.24416 0.25158 Beta virt. eigenvalues -- 0.25504 0.26207 0.26458 0.27095 0.27732 Beta virt. eigenvalues -- 0.28281 0.28610 0.28803 0.29405 0.30291 Beta virt. eigenvalues -- 0.30581 0.30907 0.31483 0.31684 0.32113 Beta virt. eigenvalues -- 0.32480 0.33146 0.33426 0.33765 0.34473 Beta virt. eigenvalues -- 0.35397 0.35746 0.36238 0.36839 0.37056 Beta virt. eigenvalues -- 0.37169 0.38317 0.38536 0.39138 0.39477 Beta virt. eigenvalues -- 0.39514 0.40295 0.40609 0.40962 0.41375 Beta virt. eigenvalues -- 0.41731 0.42101 0.42590 0.43387 0.43506 Beta virt. eigenvalues -- 0.44427 0.44923 0.45383 0.45595 0.46547 Beta virt. eigenvalues -- 0.47295 0.47984 0.48114 0.48718 0.48955 Beta virt. eigenvalues -- 0.49868 0.50477 0.50998 0.51963 0.52329 Beta virt. eigenvalues -- 0.52952 0.53992 0.54165 0.54696 0.55480 Beta virt. eigenvalues -- 0.55803 0.56482 0.56743 0.57123 0.57717 Beta virt. eigenvalues -- 0.58545 0.59817 0.59977 0.60389 0.61206 Beta virt. eigenvalues -- 0.61404 0.62332 0.63871 0.64004 0.64439 Beta virt. eigenvalues -- 0.65102 0.66346 0.66597 0.67654 0.67993 Beta virt. eigenvalues -- 0.68636 0.70128 0.70738 0.71448 0.72413 Beta virt. eigenvalues -- 0.73105 0.74178 0.74399 0.75579 0.75807 Beta virt. eigenvalues -- 0.76420 0.77433 0.77840 0.78241 0.78991 Beta virt. eigenvalues -- 0.80068 0.80203 0.80556 0.81063 0.81404 Beta virt. eigenvalues -- 0.82523 0.82764 0.83537 0.84097 0.84787 Beta virt. eigenvalues -- 0.85401 0.85612 0.86633 0.86986 0.88009 Beta virt. eigenvalues -- 0.88205 0.89065 0.89762 0.90205 0.90885 Beta virt. eigenvalues -- 0.91576 0.91747 0.91970 0.93009 0.93287 Beta virt. eigenvalues -- 0.94285 0.94812 0.95299 0.96151 0.96593 Beta virt. eigenvalues -- 0.96931 0.97737 0.98239 0.98601 0.99444 Beta virt. eigenvalues -- 1.00685 1.00909 1.01355 1.02420 1.02618 Beta virt. eigenvalues -- 1.03528 1.03798 1.04239 1.04780 1.06139 Beta virt. eigenvalues -- 1.06815 1.07465 1.07824 1.08735 1.09918 Beta virt. eigenvalues -- 1.10872 1.11418 1.12030 1.12656 1.13091 Beta virt. eigenvalues -- 1.13585 1.13981 1.15162 1.16302 1.16680 Beta virt. eigenvalues -- 1.17789 1.18352 1.19198 1.19606 1.21461 Beta virt. eigenvalues -- 1.21642 1.22573 1.23604 1.24437 1.24908 Beta virt. eigenvalues -- 1.25224 1.26046 1.27214 1.27299 1.27935 Beta virt. eigenvalues -- 1.29217 1.29872 1.30573 1.32284 1.33220 Beta virt. eigenvalues -- 1.35353 1.36563 1.37012 1.37333 1.37658 Beta virt. eigenvalues -- 1.39121 1.39801 1.40293 1.40682 1.41831 Beta virt. eigenvalues -- 1.42424 1.43452 1.44729 1.45073 1.45323 Beta virt. eigenvalues -- 1.46466 1.47162 1.48067 1.48572 1.49206 Beta virt. eigenvalues -- 1.50460 1.51029 1.51975 1.52522 1.53196 Beta virt. eigenvalues -- 1.53955 1.54675 1.55904 1.56484 1.57064 Beta virt. eigenvalues -- 1.57667 1.58326 1.59418 1.59574 1.60008 Beta virt. eigenvalues -- 1.61137 1.61973 1.62606 1.62857 1.63639 Beta virt. eigenvalues -- 1.64192 1.64568 1.65896 1.66405 1.67753 Beta virt. eigenvalues -- 1.68293 1.69166 1.70313 1.70928 1.72607 Beta virt. eigenvalues -- 1.72754 1.73450 1.74632 1.75472 1.76601 Beta virt. eigenvalues -- 1.77115 1.77493 1.77952 1.78447 1.79318 Beta virt. eigenvalues -- 1.80731 1.81795 1.82510 1.83237 1.84055 Beta virt. eigenvalues -- 1.84565 1.85507 1.86093 1.86700 1.87531 Beta virt. eigenvalues -- 1.87801 1.88280 1.90067 1.91080 1.91657 Beta virt. eigenvalues -- 1.93310 1.93576 1.94823 1.96283 1.98190 Beta virt. eigenvalues -- 1.99110 1.99419 2.01024 2.02533 2.03144 Beta virt. eigenvalues -- 2.05574 2.06066 2.06806 2.07909 2.08643 Beta virt. eigenvalues -- 2.09517 2.09895 2.10851 2.11306 2.12812 Beta virt. eigenvalues -- 2.13403 2.13833 2.14753 2.16398 2.17296 Beta virt. eigenvalues -- 2.17849 2.19217 2.19524 2.22212 2.22698 Beta virt. eigenvalues -- 2.24368 2.25022 2.25398 2.26443 2.26664 Beta virt. eigenvalues -- 2.28758 2.29617 2.31443 2.32478 2.33265 Beta virt. eigenvalues -- 2.34375 2.36798 2.37371 2.38455 2.39204 Beta virt. eigenvalues -- 2.40637 2.41227 2.41874 2.43813 2.45754 Beta virt. eigenvalues -- 2.47183 2.48582 2.49545 2.50504 2.52137 Beta virt. eigenvalues -- 2.52865 2.55390 2.56724 2.57606 2.58402 Beta virt. eigenvalues -- 2.59455 2.62422 2.65952 2.67519 2.69903 Beta virt. eigenvalues -- 2.70861 2.71230 2.72428 2.75116 2.76401 Beta virt. eigenvalues -- 2.78053 2.81515 2.82683 2.84186 2.88134 Beta virt. eigenvalues -- 2.89003 2.90435 2.92308 2.94033 2.94957 Beta virt. eigenvalues -- 2.96272 2.96771 3.02728 3.04268 3.05417 Beta virt. eigenvalues -- 3.08287 3.08862 3.13141 3.14134 3.18014 Beta virt. eigenvalues -- 3.19808 3.21329 3.21913 3.23484 3.24513 Beta virt. eigenvalues -- 3.26508 3.28096 3.29823 3.32225 3.32685 Beta virt. eigenvalues -- 3.33083 3.35210 3.36472 3.36864 3.40760 Beta virt. eigenvalues -- 3.41894 3.43852 3.44460 3.45412 3.47045 Beta virt. eigenvalues -- 3.47712 3.49502 3.51112 3.51598 3.52197 Beta virt. eigenvalues -- 3.53737 3.55173 3.56180 3.57273 3.59830 Beta virt. eigenvalues -- 3.60356 3.62162 3.64261 3.65086 3.65652 Beta virt. eigenvalues -- 3.67301 3.68052 3.69124 3.70536 3.71240 Beta virt. eigenvalues -- 3.73745 3.74336 3.74914 3.76579 3.77609 Beta virt. eigenvalues -- 3.79145 3.79715 3.80594 3.81769 3.82572 Beta virt. eigenvalues -- 3.83893 3.86623 3.88732 3.89834 3.91093 Beta virt. eigenvalues -- 3.93210 3.93862 3.94896 3.95462 3.96883 Beta virt. eigenvalues -- 3.97473 4.00304 4.01960 4.02165 4.03539 Beta virt. eigenvalues -- 4.04359 4.05158 4.06302 4.07354 4.08819 Beta virt. eigenvalues -- 4.09622 4.11005 4.13451 4.15062 4.16349 Beta virt. eigenvalues -- 4.17041 4.18199 4.20446 4.20877 4.22306 Beta virt. eigenvalues -- 4.25592 4.27003 4.28277 4.30500 4.31491 Beta virt. eigenvalues -- 4.33311 4.34586 4.36052 4.38128 4.41289 Beta virt. eigenvalues -- 4.41517 4.42445 4.43115 4.45431 4.46838 Beta virt. eigenvalues -- 4.47779 4.48568 4.51124 4.51981 4.53851 Beta virt. eigenvalues -- 4.55025 4.55722 4.59323 4.59799 4.61437 Beta virt. eigenvalues -- 4.63266 4.65208 4.65988 4.67943 4.68181 Beta virt. eigenvalues -- 4.69734 4.70592 4.71788 4.72287 4.74207 Beta virt. eigenvalues -- 4.75737 4.79493 4.79888 4.81859 4.84661 Beta virt. eigenvalues -- 4.87915 4.88074 4.91240 4.92224 4.93606 Beta virt. eigenvalues -- 4.94916 4.96296 4.97737 4.99117 5.00962 Beta virt. eigenvalues -- 5.02495 5.02875 5.06064 5.07534 5.07831 Beta virt. eigenvalues -- 5.10682 5.12786 5.13378 5.15968 5.17030 Beta virt. eigenvalues -- 5.18296 5.18674 5.19833 5.21295 5.23184 Beta virt. eigenvalues -- 5.26208 5.26770 5.27869 5.28653 5.30243 Beta virt. eigenvalues -- 5.32587 5.34203 5.36694 5.38589 5.41034 Beta virt. eigenvalues -- 5.44228 5.48469 5.49346 5.51822 5.53199 Beta virt. eigenvalues -- 5.56067 5.57957 5.61351 5.63728 5.64703 Beta virt. eigenvalues -- 5.67570 5.72597 5.80103 5.80714 5.81483 Beta virt. eigenvalues -- 5.84765 5.89655 5.90225 5.92279 5.94486 Beta virt. eigenvalues -- 5.95853 5.97031 6.01708 6.02921 6.03422 Beta virt. eigenvalues -- 6.10264 6.13639 6.22832 6.24679 6.26213 Beta virt. eigenvalues -- 6.29506 6.29958 6.31574 6.33201 6.40041 Beta virt. eigenvalues -- 6.40779 6.42597 6.45783 6.51578 6.52049 Beta virt. eigenvalues -- 6.53609 6.56517 6.58435 6.59789 6.61607 Beta virt. eigenvalues -- 6.64142 6.64196 6.66749 6.70830 6.71782 Beta virt. eigenvalues -- 6.74887 6.80704 6.81473 6.82562 6.83714 Beta virt. eigenvalues -- 6.87009 6.91973 6.92817 6.94540 6.97053 Beta virt. eigenvalues -- 6.97318 7.01905 7.06228 7.08603 7.14966 Beta virt. eigenvalues -- 7.16739 7.17860 7.19309 7.22947 7.29344 Beta virt. eigenvalues -- 7.30862 7.37082 7.45824 7.49034 7.52914 Beta virt. eigenvalues -- 7.66978 7.80512 7.82803 7.93573 8.13860 Beta virt. eigenvalues -- 8.28810 8.32429 13.26546 14.58819 14.67532 Beta virt. eigenvalues -- 15.36925 17.11539 17.23023 17.42377 18.05218 Beta virt. eigenvalues -- 18.87557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.398232 0.301371 -0.020781 -0.042515 0.009686 0.014185 2 C 0.301371 6.020986 0.407608 0.471422 -0.115921 -0.082013 3 H -0.020781 0.407608 0.398459 0.011547 -0.032210 -0.003891 4 H -0.042515 0.471422 0.011547 0.438514 -0.068206 -0.049248 5 C 0.009686 -0.115921 -0.032210 -0.068206 5.897585 0.302493 6 H 0.014185 -0.082013 -0.003891 -0.049248 0.302493 0.635429 7 C 0.003062 0.053887 -0.017478 0.008159 -0.085670 -0.048141 8 H -0.000431 0.034205 0.001835 0.006264 -0.211332 -0.021027 9 H 0.024633 -0.065462 -0.031442 -0.016887 -0.028768 0.016947 10 C -0.000732 -0.033453 0.008651 0.004883 -0.052676 -0.044491 11 H -0.006967 0.029353 0.004095 0.006951 -0.035086 -0.005867 12 C 0.000641 0.002447 0.001620 -0.004864 0.004547 0.033353 13 H 0.007946 0.001554 -0.000865 -0.001230 -0.020902 -0.003189 14 H 0.000100 -0.000141 0.000526 -0.000392 0.008390 0.003475 15 H -0.001050 -0.004714 -0.000005 -0.000919 0.010008 0.005121 16 O -0.006092 0.015919 0.013710 0.026368 -0.203718 -0.081266 17 O -0.001183 -0.011609 -0.003233 0.001636 -0.122938 0.026688 18 H 0.000674 0.000849 -0.000411 -0.001018 -0.007875 0.017178 19 O -0.001826 0.003333 -0.000562 0.000906 0.018906 0.000747 20 O 0.002184 0.003412 0.000016 0.000101 -0.006435 0.000573 7 8 9 10 11 12 1 H 0.003062 -0.000431 0.024633 -0.000732 -0.006967 0.000641 2 C 0.053887 0.034205 -0.065462 -0.033453 0.029353 0.002447 3 H -0.017478 0.001835 -0.031442 0.008651 0.004095 0.001620 4 H 0.008159 0.006264 -0.016887 0.004883 0.006951 -0.004864 5 C -0.085670 -0.211332 -0.028768 -0.052676 -0.035086 0.004547 6 H -0.048141 -0.021027 0.016947 -0.044491 -0.005867 0.033353 7 C 5.766521 0.408359 0.416732 -0.049676 -0.088956 0.034862 8 H 0.408359 0.788309 -0.145082 -0.032950 0.044488 -0.058698 9 H 0.416732 -0.145082 0.832764 -0.204489 -0.077492 0.026618 10 C -0.049676 -0.032950 -0.204489 6.002123 0.310985 -0.141100 11 H -0.088956 0.044488 -0.077492 0.310985 0.745275 -0.148537 12 C 0.034862 -0.058698 0.026618 -0.141100 -0.148537 6.035344 13 H 0.004519 0.012579 0.006463 0.047988 0.032873 0.276102 14 H 0.000100 -0.030651 0.003771 -0.048273 -0.014129 0.406364 15 H -0.009189 -0.014222 0.005398 -0.089017 -0.078272 0.508637 16 O 0.054995 0.024329 0.026277 0.004950 0.001239 0.000784 17 O 0.063604 -0.042453 -0.018197 -0.000996 0.001841 -0.001240 18 H 0.003310 0.005064 0.002488 0.001653 -0.000184 0.000509 19 O -0.035715 -0.000248 0.000236 -0.122306 -0.036121 0.080228 20 O -0.033704 0.000134 -0.005035 -0.132247 0.102267 0.009276 13 14 15 16 17 18 1 H 0.007946 0.000100 -0.001050 -0.006092 -0.001183 0.000674 2 C 0.001554 -0.000141 -0.004714 0.015919 -0.011609 0.000849 3 H -0.000865 0.000526 -0.000005 0.013710 -0.003233 -0.000411 4 H -0.001230 -0.000392 -0.000919 0.026368 0.001636 -0.001018 5 C -0.020902 0.008390 0.010008 -0.203718 -0.122938 -0.007875 6 H -0.003189 0.003475 0.005121 -0.081266 0.026688 0.017178 7 C 0.004519 0.000100 -0.009189 0.054995 0.063604 0.003310 8 H 0.012579 -0.030651 -0.014222 0.024329 -0.042453 0.005064 9 H 0.006463 0.003771 0.005398 0.026277 -0.018197 0.002488 10 C 0.047988 -0.048273 -0.089017 0.004950 -0.000996 0.001653 11 H 0.032873 -0.014129 -0.078272 0.001239 0.001841 -0.000184 12 C 0.276102 0.406364 0.508637 0.000784 -0.001240 0.000509 13 H 0.421374 -0.028037 -0.051153 0.003866 -0.002057 -0.000003 14 H -0.028037 0.389527 0.011516 -0.000609 0.000303 0.000084 15 H -0.051153 0.011516 0.458859 -0.000307 -0.000904 -0.000016 16 O 0.003866 -0.000609 -0.000307 8.749172 -0.097446 -0.005223 17 O -0.002057 0.000303 -0.000904 -0.097446 8.363461 0.160381 18 H -0.000003 0.000084 -0.000016 -0.005223 0.160381 0.655335 19 O -0.009419 0.026659 0.024724 -0.001132 0.000459 -0.000028 20 O 0.000856 0.002380 -0.012413 0.000060 0.000024 0.000008 19 20 1 H -0.001826 0.002184 2 C 0.003333 0.003412 3 H -0.000562 0.000016 4 H 0.000906 0.000101 5 C 0.018906 -0.006435 6 H 0.000747 0.000573 7 C -0.035715 -0.033704 8 H -0.000248 0.000134 9 H 0.000236 -0.005035 10 C -0.122306 -0.132247 11 H -0.036121 0.102267 12 C 0.080228 0.009276 13 H -0.009419 0.000856 14 H 0.026659 0.002380 15 H 0.024724 -0.012413 16 O -0.001132 0.000060 17 O 0.000459 0.000024 18 H -0.000028 0.000008 19 O 8.547413 -0.237148 20 O -0.237148 8.688719 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.000963 0.000603 0.000229 0.000421 -0.003085 0.000849 2 C 0.000603 0.000910 0.000498 -0.001954 0.003504 -0.000925 3 H 0.000229 0.000498 0.000176 -0.000295 -0.000650 -0.000161 4 H 0.000421 -0.001954 -0.000295 -0.001049 0.002568 0.000200 5 C -0.003085 0.003504 -0.000650 0.002568 0.006836 -0.007567 6 H 0.000849 -0.000925 -0.000161 0.000200 -0.007567 0.007363 7 C -0.000812 -0.000476 -0.000297 -0.000016 -0.006683 -0.000775 8 H 0.000305 -0.003029 0.000000 -0.000443 0.007659 0.003643 9 H -0.001286 0.002348 0.000201 0.000375 0.006025 -0.002501 10 C 0.001610 0.001129 0.000435 0.000098 -0.009521 -0.002970 11 H 0.000497 -0.001995 -0.000288 -0.000059 0.001747 0.000213 12 C 0.000023 0.001204 -0.000167 0.000407 -0.006036 0.001318 13 H 0.000053 -0.000998 0.000042 -0.000088 0.001676 0.000439 14 H 0.000222 0.000690 -0.000020 0.000073 -0.001530 -0.000104 15 H 0.000026 0.000590 -0.000005 0.000060 -0.001063 -0.000061 16 O 0.000275 -0.000493 0.000122 -0.000163 -0.000404 0.001243 17 O 0.000088 -0.000279 0.000032 -0.000091 0.000495 0.000552 18 H -0.000027 0.000069 -0.000007 0.000033 -0.000216 -0.000207 19 O -0.000706 -0.001064 0.000057 -0.000024 0.004630 0.000058 20 O 0.000569 0.000271 -0.000052 -0.000039 -0.001051 0.000064 7 8 9 10 11 12 1 H -0.000812 0.000305 -0.001286 0.001610 0.000497 0.000023 2 C -0.000476 -0.003029 0.002348 0.001129 -0.001995 0.001204 3 H -0.000297 0.000000 0.000201 0.000435 -0.000288 -0.000167 4 H -0.000016 -0.000443 0.000375 0.000098 -0.000059 0.000407 5 C -0.006683 0.007659 0.006025 -0.009521 0.001747 -0.006036 6 H -0.000775 0.003643 -0.002501 -0.002970 0.000213 0.001318 7 C 0.044689 -0.000159 0.001274 -0.023781 -0.015518 -0.003049 8 H -0.000159 -0.006558 -0.003426 -0.006052 -0.003234 0.008468 9 H 0.001274 -0.003426 0.013428 -0.010497 -0.000588 -0.003918 10 C -0.023781 -0.006052 -0.010497 0.012473 0.001692 0.018440 11 H -0.015518 -0.003234 -0.000588 0.001692 0.017109 0.007079 12 C -0.003049 0.008468 -0.003918 0.018440 0.007079 0.000480 13 H 0.001445 -0.000673 0.000148 -0.007817 -0.003506 0.007475 14 H 0.001641 0.000799 -0.000676 -0.001077 0.001857 -0.004004 15 H -0.002639 0.001188 -0.000343 0.012806 0.003572 -0.007376 16 O 0.000724 -0.000017 -0.001614 -0.000137 -0.000121 0.000600 17 O 0.000058 -0.000560 -0.000201 -0.000347 -0.000144 0.000359 18 H 0.000051 0.000143 0.000033 0.000133 0.000029 -0.000077 19 O 0.025762 0.001730 0.000485 -0.015571 -0.011270 -0.013211 20 O -0.011227 -0.000251 0.000697 0.008345 0.005804 0.000029 13 14 15 16 17 18 1 H 0.000053 0.000222 0.000026 0.000275 0.000088 -0.000027 2 C -0.000998 0.000690 0.000590 -0.000493 -0.000279 0.000069 3 H 0.000042 -0.000020 -0.000005 0.000122 0.000032 -0.000007 4 H -0.000088 0.000073 0.000060 -0.000163 -0.000091 0.000033 5 C 0.001676 -0.001530 -0.001063 -0.000404 0.000495 -0.000216 6 H 0.000439 -0.000104 -0.000061 0.001243 0.000552 -0.000207 7 C 0.001445 0.001641 -0.002639 0.000724 0.000058 0.000051 8 H -0.000673 0.000799 0.001188 -0.000017 -0.000560 0.000143 9 H 0.000148 -0.000676 -0.000343 -0.001614 -0.000201 0.000033 10 C -0.007817 -0.001077 0.012806 -0.000137 -0.000347 0.000133 11 H -0.003506 0.001857 0.003572 -0.000121 -0.000144 0.000029 12 C 0.007475 -0.004004 -0.007376 0.000600 0.000359 -0.000077 13 H -0.004984 0.000721 0.005019 -0.000130 -0.000087 0.000018 14 H 0.000721 0.003056 -0.002304 0.000124 0.000119 -0.000024 15 H 0.005019 -0.002304 -0.008811 0.000075 0.000050 -0.000009 16 O -0.000130 0.000124 0.000075 -0.000042 -0.000057 0.000068 17 O -0.000087 0.000119 0.000050 -0.000057 -0.000085 0.000078 18 H 0.000018 -0.000024 -0.000009 0.000068 0.000078 -0.000081 19 O 0.000633 0.005365 -0.007661 -0.000182 0.000002 -0.000004 20 O 0.000998 -0.004307 0.003716 0.000049 -0.000008 0.000001 19 20 1 H -0.000706 0.000569 2 C -0.001064 0.000271 3 H 0.000057 -0.000052 4 H -0.000024 -0.000039 5 C 0.004630 -0.001051 6 H 0.000058 0.000064 7 C 0.025762 -0.011227 8 H 0.001730 -0.000251 9 H 0.000485 0.000697 10 C -0.015571 0.008345 11 H -0.011270 0.005804 12 C -0.013211 0.000029 13 H 0.000633 0.000998 14 H 0.005365 -0.004307 15 H -0.007661 0.003716 16 O -0.000182 0.000049 17 O 0.000002 -0.000008 18 H -0.000004 0.000001 19 O 0.453595 -0.155629 20 O -0.155629 0.867987 Mulliken charges and spin densities: 1 2 1 H 0.318862 0.000818 2 C -1.033033 0.000603 3 H 0.262811 -0.000149 4 H 0.208527 0.000014 5 C 0.740121 -0.002666 6 H 0.282944 0.000670 7 C -0.449581 0.010213 8 H 0.231528 -0.000469 9 H 0.230527 -0.000036 10 C 0.571174 -0.020611 11 H 0.212245 0.002878 12 C -1.066892 0.008043 13 H 0.300736 0.000383 14 H 0.269034 0.000621 15 H 0.237918 -0.003169 16 O -0.525877 -0.000079 17 O -0.316139 -0.000026 18 H 0.167227 0.000005 19 O -0.259104 0.286993 20 O -0.383027 0.715965 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.242833 0.001285 5 C 1.023066 -0.001996 7 C 0.012474 0.009708 10 C 0.783418 -0.017732 12 C -0.259204 0.005878 16 O -0.525877 -0.000079 17 O -0.148912 -0.000021 19 O -0.259104 0.286993 20 O -0.383027 0.715965 Electronic spatial extent (au): = 1660.9994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7564 Y= 1.2766 Z= 2.5584 Tot= 3.9715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8549 YY= -53.4100 ZZ= -54.1893 XY= -1.7786 XZ= 0.5435 YZ= -2.0244 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3702 YY= 3.0747 ZZ= 2.2955 XY= -1.7786 XZ= 0.5435 YZ= -2.0244 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 66.8687 YYY= -5.6987 ZZZ= -4.5916 XYY= 4.7357 XXY= -11.6539 XXZ= 24.7777 XZZ= 0.8062 YZZ= -1.0209 YYZ= 0.7144 XYZ= -2.3341 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1398.5381 YYYY= -360.5919 ZZZZ= -246.4309 XXXY= -81.7962 XXXZ= 22.6309 YYYX= -14.6689 YYYZ= -4.0525 ZZZX= 8.9440 ZZZY= -0.8390 XXYY= -270.7431 XXZZ= -277.7382 YYZZ= -101.4351 XXYZ= -20.4226 YYXZ= 9.8577 ZZXY= -5.2017 N-N= 4.841182668466D+02 E-N=-2.134895569407D+03 KE= 4.946819452607D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.05901 0.02106 0.01968 2 C(13) 0.00021 0.23329 0.08324 0.07782 3 H(1) 0.00000 -0.01786 -0.00637 -0.00596 4 H(1) 0.00001 0.03228 0.01152 0.01077 5 C(13) -0.00075 -0.84426 -0.30125 -0.28162 6 H(1) 0.00007 0.29695 0.10596 0.09905 7 C(13) 0.00053 0.59048 0.21070 0.19696 8 H(1) -0.00012 -0.52451 -0.18716 -0.17496 9 H(1) -0.00006 -0.25204 -0.08993 -0.08407 10 C(13) -0.00988 -11.11087 -3.96463 -3.70619 11 H(1) 0.00251 11.23121 4.00757 3.74633 12 C(13) 0.00465 5.23036 1.86632 1.74466 13 H(1) -0.00011 -0.49799 -0.17769 -0.16611 14 H(1) -0.00017 -0.74276 -0.26503 -0.24776 15 H(1) -0.00030 -1.36133 -0.48576 -0.45409 16 O(17) -0.00001 0.00590 0.00210 0.00197 17 O(17) -0.00001 0.00430 0.00153 0.00143 18 H(1) 0.00000 -0.01039 -0.00371 -0.00346 19 O(17) 0.04004 -24.27494 -8.66190 -8.09725 20 O(17) 0.03824 -23.17900 -8.27084 -7.73168 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001228 0.000031 -0.001259 2 Atom 0.001732 -0.000531 -0.001201 3 Atom 0.001471 -0.000355 -0.001115 4 Atom 0.000921 -0.000310 -0.000611 5 Atom 0.002668 -0.001491 -0.001177 6 Atom 0.002051 -0.001295 -0.000755 7 Atom 0.010421 -0.004758 -0.005663 8 Atom 0.007057 -0.002985 -0.004073 9 Atom 0.008346 -0.004780 -0.003566 10 Atom 0.009170 -0.008617 -0.000553 11 Atom 0.004912 0.001979 -0.006892 12 Atom -0.006362 -0.015011 0.021373 13 Atom 0.000435 -0.002881 0.002447 14 Atom -0.001551 -0.002175 0.003726 15 Atom -0.004071 -0.008382 0.012453 16 Atom 0.001057 -0.000533 -0.000523 17 Atom 0.001390 -0.000689 -0.000701 18 Atom 0.000897 -0.000443 -0.000455 19 Atom -0.724676 0.187189 0.537486 20 Atom -1.367892 0.321271 1.046621 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001967 0.000809 0.000635 2 Atom 0.001471 0.000351 0.000171 3 Atom 0.001427 -0.000281 -0.000151 4 Atom 0.000769 0.000316 0.000148 5 Atom 0.000208 0.000568 -0.000169 6 Atom 0.000411 0.001429 0.000165 7 Atom -0.001110 0.002583 -0.000635 8 Atom -0.003629 0.001021 -0.000503 9 Atom 0.001424 -0.003840 -0.000478 10 Atom 0.005152 0.008736 0.004861 11 Atom 0.012264 0.005948 0.006962 12 Atom 0.000504 -0.001668 -0.000222 13 Atom 0.001552 0.004042 0.001626 14 Atom -0.002418 0.005306 -0.004100 15 Atom -0.000328 0.005667 0.001906 16 Atom 0.000179 0.000134 0.000121 17 Atom -0.000543 0.000238 -0.000068 18 Atom -0.000271 0.000219 -0.000043 19 Atom 0.339008 -0.317493 -1.147289 20 Atom 0.562411 -0.649461 -2.156711 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0015 -0.811 -0.289 -0.270 -0.0109 -0.3672 0.9301 1 H(1) Bbb -0.0014 -0.757 -0.270 -0.252 -0.6263 0.7276 0.2799 Bcc 0.0029 1.567 0.559 0.523 0.7795 0.5795 0.2380 Baa -0.0013 -0.168 -0.060 -0.056 -0.4496 0.8861 0.1127 2 C(13) Bbb -0.0012 -0.167 -0.059 -0.056 -0.0436 -0.1477 0.9881 Bcc 0.0025 0.335 0.120 0.112 0.8922 0.4393 0.1051 Baa -0.0011 -0.612 -0.218 -0.204 0.2095 -0.1953 0.9581 3 H(1) Bbb -0.0011 -0.606 -0.216 -0.202 -0.4398 0.8563 0.2707 Bcc 0.0023 1.218 0.434 0.406 0.8733 0.4780 -0.0935 Baa -0.0007 -0.363 -0.130 -0.121 -0.4599 0.7968 0.3919 4 H(1) Bbb -0.0007 -0.358 -0.128 -0.120 0.0274 -0.4284 0.9032 Bcc 0.0014 0.722 0.257 0.241 0.8876 0.4261 0.1752 Baa -0.0016 -0.216 -0.077 -0.072 -0.1060 0.8712 0.4793 5 C(13) Bbb -0.0011 -0.154 -0.055 -0.051 -0.1023 -0.4890 0.8663 Bcc 0.0028 0.370 0.132 0.123 0.9891 0.0428 0.1410 Baa -0.0014 -0.724 -0.259 -0.242 -0.3927 0.4289 0.8135 6 H(1) Bbb -0.0013 -0.716 -0.255 -0.239 0.0752 0.8966 -0.4364 Bcc 0.0027 1.440 0.514 0.480 0.9166 0.1102 0.3843 Baa -0.0062 -0.834 -0.298 -0.278 -0.1252 0.3138 0.9412 7 C(13) Bbb -0.0047 -0.630 -0.225 -0.210 0.1207 0.9464 -0.2995 Bcc 0.0109 1.465 0.523 0.489 0.9848 -0.0761 0.1564 Baa -0.0043 -2.311 -0.824 -0.771 0.1509 0.6764 0.7209 8 H(1) Bbb -0.0040 -2.136 -0.762 -0.712 -0.2830 -0.6692 0.6871 Bcc 0.0083 4.447 1.587 1.483 0.9472 -0.3077 0.0904 Baa -0.0049 -2.640 -0.942 -0.881 -0.0351 0.9706 0.2383 9 H(1) Bbb -0.0047 -2.499 -0.892 -0.834 0.2977 -0.2174 0.9296 Bcc 0.0096 5.140 1.834 1.714 0.9540 0.1036 -0.2813 Baa -0.0110 -1.473 -0.526 -0.491 -0.0779 0.9269 -0.3670 10 C(13) Bbb -0.0053 -0.706 -0.252 -0.235 -0.5665 0.2618 0.7814 Bcc 0.0162 2.178 0.777 0.727 0.8203 0.2688 0.5048 Baa -0.0108 -5.769 -2.059 -1.924 0.1470 -0.5778 0.8028 11 H(1) Bbb -0.0082 -4.359 -1.556 -1.454 0.7032 -0.5097 -0.4957 Bcc 0.0190 10.129 3.614 3.379 0.6956 0.6374 0.3314 Baa -0.0150 -2.018 -0.720 -0.673 -0.0573 0.9983 0.0035 12 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 0.9966 0.0570 0.0602 Bcc 0.0215 2.882 1.028 0.961 -0.0599 -0.0069 0.9982 Baa -0.0035 -1.865 -0.665 -0.622 -0.3534 0.9353 -0.0155 13 H(1) Bbb -0.0027 -1.422 -0.507 -0.474 0.7156 0.2596 -0.6485 Bcc 0.0062 3.287 1.173 1.096 0.6025 0.2403 0.7611 Baa -0.0049 -2.589 -0.924 -0.863 0.8130 -0.1336 -0.5667 14 H(1) Bbb -0.0042 -2.231 -0.796 -0.744 0.3262 0.9107 0.2533 Bcc 0.0090 4.820 1.720 1.608 0.4823 -0.3908 0.7840 Baa -0.0088 -4.681 -1.670 -1.561 0.2509 0.9559 -0.1528 15 H(1) Bbb -0.0056 -2.971 -1.060 -0.991 0.9229 -0.2838 -0.2602 Bcc 0.0143 7.652 2.730 2.552 0.2921 0.0758 0.9534 Baa -0.0007 0.047 0.017 0.016 -0.0244 0.7369 -0.6755 16 O(17) Bbb -0.0004 0.032 0.011 0.011 -0.1454 0.6659 0.7317 Bcc 0.0011 -0.079 -0.028 -0.026 0.9891 0.1161 0.0909 Baa -0.0008 0.060 0.021 0.020 0.2278 0.9693 0.0928 17 O(17) Bbb -0.0007 0.053 0.019 0.018 -0.1279 -0.0647 0.9897 Bcc 0.0016 -0.112 -0.040 -0.037 0.9653 -0.2373 0.1093 Baa -0.0005 -0.264 -0.094 -0.088 0.1908 0.9816 0.0009 18 H(1) Bbb -0.0005 -0.261 -0.093 -0.087 -0.1504 0.0283 0.9882 Bcc 0.0010 0.525 0.187 0.175 0.9700 -0.1887 0.1530 Baa -0.8572 62.025 22.132 20.689 0.7525 -0.5823 -0.3077 19 O(17) Bbb -0.7569 54.772 19.544 18.270 0.6295 0.4984 0.5961 Bcc 1.6141 -116.796 -41.676 -38.959 -0.1938 -0.6423 0.7416 Baa -1.5381 111.296 39.713 37.124 0.9455 -0.3240 -0.0328 20 O(17) Bbb -1.5003 108.562 38.738 36.212 0.2635 0.7020 0.6616 Bcc 3.0384 -219.858 -78.451 -73.337 -0.1914 -0.6342 0.7491 --------------------------------------------------------------------------------- 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 0.002577363 -0.002343543 -0.001436414 2 6 -0.000728609 -0.001025286 0.000332723 3 1 -0.000233441 -0.001467112 0.003557530 4 1 -0.003358001 -0.001951308 -0.001392785 5 6 0.003786420 -0.001340808 -0.002863750 6 1 -0.000750705 0.000635377 -0.002986063 7 6 0.000030912 0.001126220 0.000981099 8 1 -0.000434515 0.003502616 0.000200945 9 1 -0.000087432 -0.000363139 0.003727553 10 6 -0.004058724 -0.003298494 -0.002584126 11 1 0.001278153 -0.002723427 0.000642563 12 6 0.000777234 0.000286146 -0.000869372 13 1 -0.001898412 -0.001617863 -0.002832333 14 1 -0.000409313 0.003688760 -0.001115704 15 1 0.003614694 -0.000461268 -0.001496857 16 8 -0.005937004 -0.012985989 0.007090624 17 8 0.008788881 0.016667194 0.000711749 18 1 -0.010779950 0.000268397 -0.004874620 19 8 -0.012058876 0.010771676 0.006312843 20 8 0.019881325 -0.007368151 -0.001105604 ------------------------------------------------------------------- Cartesian Forces: Max 0.019881325 RMS 0.005326513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021171908 RMS 0.003949154 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 --- 0.00275 0.00384 0.00399 0.00464 0.00485 Eigenvalues --- 0.00610 0.01197 0.03368 0.03701 0.03939 Eigenvalues --- 0.04796 0.04965 0.04998 0.05587 0.05634 Eigenvalues --- 0.05649 0.05743 0.07803 0.08088 0.08596 Eigenvalues --- 0.12397 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16653 0.16902 Eigenvalues --- 0.19102 0.19333 0.21985 0.25000 0.25000 Eigenvalues --- 0.28777 0.29529 0.29631 0.30094 0.33885 Eigenvalues --- 0.34016 0.34142 0.34158 0.34165 0.34183 Eigenvalues --- 0.34210 0.34284 0.34321 0.34335 0.34364 Eigenvalues --- 0.36810 0.39945 0.52571 0.61534 RFO step: Lambda=-3.86542023D-03 EMin= 2.75147907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04745961 RMS(Int)= 0.00091810 Iteration 2 RMS(Cart)= 0.00090450 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001736 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06977 -0.00371 0.00000 -0.01071 -0.01071 2.05906 R2 2.07053 -0.00378 0.00000 -0.01095 -0.01095 2.05958 R3 2.06853 -0.00409 0.00000 -0.01180 -0.01180 2.05673 R4 2.88705 -0.00697 0.00000 -0.02322 -0.02322 2.86383 R5 2.07525 -0.00307 0.00000 -0.00896 -0.00896 2.06629 R6 2.90470 -0.00760 0.00000 -0.02605 -0.02605 2.87865 R7 2.71628 -0.00928 0.00000 -0.02300 -0.02300 2.69328 R8 2.07022 -0.00350 0.00000 -0.01013 -0.01013 2.06010 R9 2.07304 -0.00372 0.00000 -0.01080 -0.01080 2.06224 R10 2.88913 -0.00765 0.00000 -0.02559 -0.02559 2.86354 R11 2.06792 -0.00297 0.00000 -0.00856 -0.00856 2.05937 R12 2.87775 -0.00683 0.00000 -0.02241 -0.02241 2.85535 R13 2.80019 -0.00985 0.00000 -0.02834 -0.02834 2.77185 R14 2.07064 -0.00370 0.00000 -0.01071 -0.01071 2.05993 R15 2.07090 -0.00381 0.00000 -0.01105 -0.01105 2.05986 R16 2.06768 -0.00390 0.00000 -0.01123 -0.01123 2.05644 R17 2.76134 -0.01753 0.00000 -0.04712 -0.04712 2.71422 R18 1.84056 -0.01182 0.00000 -0.02233 -0.02233 1.81823 R19 2.49746 -0.02117 0.00000 -0.03419 -0.03419 2.46327 A1 1.89040 0.00064 0.00000 0.00275 0.00273 1.89313 A2 1.88662 0.00061 0.00000 0.00398 0.00398 1.89060 A3 1.92699 -0.00074 0.00000 -0.00497 -0.00498 1.92200 A4 1.89450 0.00072 0.00000 0.00529 0.00529 1.89979 A5 1.93462 -0.00077 0.00000 -0.00480 -0.00482 1.92980 A6 1.92942 -0.00039 0.00000 -0.00178 -0.00178 1.92764 A7 1.92200 0.00043 0.00000 -0.00041 -0.00048 1.92152 A8 1.99327 -0.00178 0.00000 -0.01094 -0.01096 1.98231 A9 1.81547 0.00095 0.00000 0.00634 0.00635 1.82181 A10 1.93079 0.00026 0.00000 -0.00290 -0.00295 1.92784 A11 1.87800 -0.00007 0.00000 0.00677 0.00677 1.88476 A12 1.91787 0.00033 0.00000 0.00278 0.00281 1.92068 A13 1.89218 0.00088 0.00000 0.00200 0.00197 1.89414 A14 1.89145 0.00122 0.00000 0.00506 0.00503 1.89647 A15 1.99958 -0.00360 0.00000 -0.01855 -0.01857 1.98101 A16 1.87408 -0.00027 0.00000 0.00749 0.00746 1.88154 A17 1.89852 0.00111 0.00000 0.00370 0.00366 1.90219 A18 1.90416 0.00082 0.00000 0.00187 0.00186 1.90602 A19 1.95449 0.00032 0.00000 -0.00211 -0.00217 1.95232 A20 2.01759 -0.00162 0.00000 -0.01079 -0.01082 2.00677 A21 1.81726 0.00051 0.00000 0.00344 0.00346 1.82071 A22 1.93428 0.00037 0.00000 -0.00095 -0.00102 1.93326 A23 1.82860 0.00005 0.00000 0.00878 0.00878 1.83738 A24 1.89701 0.00057 0.00000 0.00433 0.00435 1.90136 A25 1.92836 -0.00084 0.00000 -0.00563 -0.00564 1.92272 A26 1.93536 -0.00067 0.00000 -0.00411 -0.00412 1.93124 A27 1.91949 -0.00043 0.00000 -0.00210 -0.00211 1.91738 A28 1.89182 0.00068 0.00000 0.00321 0.00319 1.89501 A29 1.88522 0.00064 0.00000 0.00389 0.00388 1.88910 A30 1.90255 0.00069 0.00000 0.00517 0.00517 1.90771 A31 1.87765 -0.00237 0.00000 -0.00933 -0.00933 1.86832 A32 1.73889 -0.00047 0.00000 -0.00290 -0.00290 1.73599 A33 1.95512 -0.00393 0.00000 -0.01549 -0.01549 1.93964 D1 -1.07183 0.00035 0.00000 0.00607 0.00607 -1.06576 D2 1.11284 -0.00032 0.00000 -0.00650 -0.00649 1.10636 D3 -3.07984 -0.00025 0.00000 -0.00487 -0.00488 -3.08471 D4 3.11651 0.00052 0.00000 0.00901 0.00900 3.12551 D5 -0.98200 -0.00014 0.00000 -0.00356 -0.00356 -0.98556 D6 1.10851 -0.00008 0.00000 -0.00193 -0.00195 1.10656 D7 1.01493 0.00038 0.00000 0.00670 0.00670 1.02163 D8 -3.08358 -0.00028 0.00000 -0.00588 -0.00586 -3.08944 D9 -0.99307 -0.00022 0.00000 -0.00424 -0.00425 -0.99732 D10 2.98457 0.00082 0.00000 0.03194 0.03193 3.01650 D11 0.95567 0.00001 0.00000 0.01933 0.01930 0.97498 D12 -1.17483 0.00048 0.00000 0.02571 0.02570 -1.14913 D13 -1.11859 0.00023 0.00000 0.02060 0.02061 -1.09799 D14 3.13569 -0.00057 0.00000 0.00798 0.00798 -3.13951 D15 1.00518 -0.00011 0.00000 0.01436 0.01438 1.01957 D16 0.95256 0.00051 0.00000 0.02890 0.02890 0.98146 D17 -1.07634 -0.00029 0.00000 0.01629 0.01628 -1.06006 D18 3.07634 0.00017 0.00000 0.02267 0.02268 3.09902 D19 2.97815 0.00078 0.00000 0.00538 0.00539 2.98354 D20 0.93924 -0.00013 0.00000 -0.00019 -0.00020 0.93904 D21 -1.16414 -0.00060 0.00000 -0.00240 -0.00240 -1.16654 D22 1.11019 -0.00015 0.00000 0.01272 0.01274 1.12293 D23 -1.12751 0.00049 0.00000 0.02564 0.02563 -1.10188 D24 3.07628 0.00033 0.00000 0.02388 0.02389 3.10017 D25 -3.05269 -0.00063 0.00000 0.00546 0.00547 -3.04721 D26 0.99279 0.00000 0.00000 0.01838 0.01837 1.01116 D27 -1.08660 -0.00015 0.00000 0.01663 0.01663 -1.06997 D28 -1.01338 0.00013 0.00000 0.01753 0.01753 -0.99585 D29 3.03210 0.00076 0.00000 0.03044 0.03043 3.06253 D30 0.95271 0.00060 0.00000 0.02869 0.02869 0.98140 D31 1.20524 -0.00028 0.00000 -0.00633 -0.00632 1.19892 D32 -0.89277 -0.00014 0.00000 -0.00395 -0.00394 -0.89671 D33 -2.99837 -0.00028 0.00000 -0.00636 -0.00635 -3.00472 D34 -1.04243 0.00035 0.00000 0.00694 0.00693 -1.03550 D35 -3.14044 0.00050 0.00000 0.00932 0.00931 -3.13113 D36 1.03715 0.00035 0.00000 0.00690 0.00690 1.04405 D37 -3.04299 -0.00024 0.00000 -0.00558 -0.00558 -3.04857 D38 1.14219 -0.00009 0.00000 -0.00320 -0.00321 1.13898 D39 -0.96341 -0.00024 0.00000 -0.00561 -0.00562 -0.96902 D40 -2.84747 -0.00080 0.00000 -0.01973 -0.01974 -2.86721 D41 -0.79243 -0.00020 0.00000 -0.01690 -0.01690 -0.80933 D42 1.27601 0.00052 0.00000 -0.01126 -0.01125 1.26476 D43 -2.16251 0.00077 0.00000 0.08825 0.08825 -2.07426 Item Value Threshold Converged? Maximum Force 0.021172 0.000450 NO RMS Force 0.003949 0.000300 NO Maximum Displacement 0.136572 0.001800 NO RMS Displacement 0.047568 0.001200 NO Predicted change in Energy=-1.986293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.523440 2.384187 0.438092 2 6 0 1.382541 1.899295 -0.024583 3 1 0 1.382910 2.138670 -1.087852 4 1 0 2.287137 2.302313 0.426912 5 6 0 1.309683 0.399960 0.183623 6 1 0 1.326264 0.167791 1.251997 7 6 0 0.104483 -0.250037 -0.483826 8 1 0 0.200002 -1.332195 -0.393001 9 1 0 0.117825 -0.001898 -1.546445 10 6 0 -1.220957 0.179629 0.111824 11 1 0 -1.407843 1.242664 -0.038596 12 6 0 -1.422573 -0.200091 1.560355 13 1 0 -0.747269 0.372363 2.196363 14 1 0 -1.224919 -1.261460 1.710655 15 1 0 -2.444376 0.021781 1.861888 16 8 0 2.514558 -0.096545 -0.393451 17 8 0 2.609301 -1.485566 -0.040451 18 1 0 3.430284 -1.465762 0.460910 19 8 0 -2.226014 -0.508793 -0.705146 20 8 0 -3.408892 0.010556 -0.531339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089606 0.000000 3 H 1.768466 1.089882 0.000000 4 H 1.765632 1.088377 1.771698 0.000000 5 C 2.149439 1.515475 2.155255 2.152569 0.000000 6 H 2.493868 2.151959 3.059815 2.481981 1.093435 7 C 2.822161 2.542433 2.775814 3.479643 1.523316 8 H 3.821887 3.460731 3.732158 4.270602 2.136411 9 H 3.129906 2.744104 2.528396 3.729537 2.138961 10 C 2.830097 3.123149 3.472346 4.112395 2.541228 11 H 2.293504 2.866637 3.113209 3.872007 2.853854 12 C 3.424169 3.845532 4.511490 4.616132 3.117800 13 H 2.958657 3.435144 4.294598 4.007903 2.878009 14 H 4.238740 4.449749 5.117939 5.165560 3.393575 15 H 4.051678 4.661451 5.275444 5.444925 4.129474 16 O 3.287863 2.323985 2.599809 2.545434 1.425221 17 O 4.422082 3.600344 3.966885 3.830176 2.300962 18 H 4.824144 3.968950 4.425193 3.937808 2.838090 19 O 4.151605 4.391324 4.492200 5.436213 3.757247 20 O 4.694375 5.175130 5.272566 6.214109 4.788294 6 7 8 9 10 6 H 0.000000 7 C 2.163426 0.000000 8 H 2.494884 1.090156 0.000000 9 H 3.052933 1.091288 1.762633 0.000000 10 C 2.790782 1.515322 2.135318 2.138959 0.000000 11 H 3.208789 2.171063 3.056251 2.479961 1.089769 12 C 2.790435 2.552072 2.780289 3.473372 1.510986 13 H 2.287622 2.880325 3.241550 3.859672 2.146352 14 H 2.960010 2.757903 2.541804 3.741411 2.152443 15 H 3.822435 3.474614 3.729680 4.264056 2.141120 16 O 2.046807 2.416649 2.623739 2.661331 3.779636 17 O 2.459715 2.827937 2.439783 3.267529 4.179347 18 H 2.778708 3.664897 3.343909 4.140623 4.946030 19 O 4.111795 2.355240 2.580887 2.541320 1.466801 20 O 5.062283 3.523347 3.853081 3.669922 2.286768 11 12 13 14 15 11 H 0.000000 12 C 2.153696 0.000000 13 H 2.487735 1.090066 0.000000 14 H 3.060062 1.090028 1.770152 0.000000 15 H 2.485317 1.088224 1.764923 1.776698 0.000000 16 O 4.159884 4.396485 4.191244 4.446119 5.448999 17 O 4.855996 4.524493 4.440924 4.221118 5.606304 18 H 5.567096 5.134289 4.882873 4.824367 6.219900 19 O 2.044821 2.423492 3.373704 2.721175 2.630372 20 O 2.401059 2.892234 3.828250 3.378505 2.580301 16 17 18 19 20 16 O 0.000000 17 O 1.436302 0.000000 18 H 1.855597 0.962168 0.000000 19 O 4.768661 4.977568 5.853989 0.000000 20 O 5.926023 6.220772 7.066711 1.303508 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.507415 2.402947 0.329055 2 6 0 1.369649 1.901558 -0.109582 3 1 0 1.370711 2.091903 -1.182712 4 1 0 2.271503 2.329293 0.324315 5 6 0 1.303667 0.413014 0.167089 6 1 0 1.319511 0.230185 1.245014 7 6 0 0.102781 -0.272818 -0.471659 8 1 0 0.203364 -1.349189 -0.331132 9 1 0 0.116772 -0.073626 -1.544523 10 6 0 -1.225751 0.177219 0.101641 11 1 0 -1.417505 1.231306 -0.097680 12 6 0 -1.428050 -0.136632 1.565762 13 1 0 -0.756623 0.467698 2.175856 14 1 0 -1.225536 -1.189008 1.764901 15 1 0 -2.451434 0.093827 1.855249 16 8 0 2.511926 -0.103530 -0.384771 17 8 0 2.612759 -1.474414 0.031733 18 1 0 3.432764 -1.427607 0.532901 19 8 0 -2.226052 -0.552874 -0.684404 20 8 0 -3.411724 -0.031903 -0.536401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9092508 0.7697625 0.7201410 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.9199091642 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.9077452124 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.86D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.021538 -0.001039 -0.002449 Ang= 2.49 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) = -497.864443426 A.U. after 16 cycles NFock= 16 Conv=0.96D-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 0.000491188 0.000413697 -0.000053699 2 6 -0.000645822 0.000777432 0.000849974 3 1 -0.000040918 0.000082596 -0.000009576 4 1 -0.000060383 0.000277539 -0.000095182 5 6 0.002768038 0.001262268 -0.002731056 6 1 0.000192581 -0.000257047 0.000146386 7 6 0.000371155 0.000289850 0.000632960 8 1 -0.000488657 -0.000017811 -0.000193718 9 1 0.000419717 -0.000042454 -0.000023511 10 6 -0.001323326 -0.003201279 -0.002723237 11 1 -0.000126094 -0.000090694 -0.000321601 12 6 -0.000093575 0.000467267 0.000999468 13 1 -0.000436264 -0.000091089 0.000148200 14 1 0.000078442 -0.000035606 0.000111714 15 1 0.000120636 -0.000076038 0.000267499 16 8 -0.003056312 -0.005200209 0.002482217 17 8 0.003428283 0.005370107 -0.001254437 18 1 -0.000576173 -0.002203491 0.000247902 19 8 -0.003175545 0.004908766 0.003130866 20 8 0.002153029 -0.002633803 -0.001611169 ------------------------------------------------------------------- Cartesian Forces: Max 0.005370107 RMS 0.001776626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005461059 RMS 0.001113638 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= -1.95D-03 DEPred=-1.99D-03 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 5.0087D-01 Trust test= 9.82D-01 RLast= 1.67D-01 DXMaxT set to 5.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00275 0.00382 0.00399 0.00464 0.00487 Eigenvalues --- 0.00609 0.01197 0.03477 0.03765 0.04007 Eigenvalues --- 0.04847 0.04985 0.05071 0.05626 0.05677 Eigenvalues --- 0.05693 0.05782 0.07688 0.07965 0.08407 Eigenvalues --- 0.12268 0.15688 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.16569 0.16813 Eigenvalues --- 0.19094 0.19351 0.22251 0.24167 0.25058 Eigenvalues --- 0.28978 0.29567 0.29922 0.31165 0.33873 Eigenvalues --- 0.34019 0.34123 0.34157 0.34170 0.34183 Eigenvalues --- 0.34223 0.34264 0.34313 0.34330 0.35423 Eigenvalues --- 0.36938 0.40670 0.52559 0.58977 RFO step: Lambda=-5.81274016D-04 EMin= 2.74676821D-03 Quartic linear search produced a step of -0.00935. Iteration 1 RMS(Cart)= 0.03699635 RMS(Int)= 0.00050149 Iteration 2 RMS(Cart)= 0.00064377 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05906 -0.00023 0.00010 -0.00223 -0.00213 2.05693 R2 2.05958 0.00003 0.00010 -0.00153 -0.00143 2.05815 R3 2.05673 0.00001 0.00011 -0.00169 -0.00158 2.05515 R4 2.86383 0.00143 0.00022 0.00134 0.00156 2.86539 R5 2.06629 0.00020 0.00008 -0.00073 -0.00065 2.06565 R6 2.87865 0.00202 0.00024 0.00309 0.00334 2.88199 R7 2.69328 -0.00006 0.00022 -0.00353 -0.00332 2.68996 R8 2.06010 -0.00004 0.00009 -0.00161 -0.00151 2.05859 R9 2.06224 0.00002 0.00010 -0.00153 -0.00143 2.06080 R10 2.86354 0.00224 0.00024 0.00372 0.00396 2.86750 R11 2.05937 -0.00002 0.00008 -0.00132 -0.00124 2.05812 R12 2.85535 0.00144 0.00021 0.00143 0.00164 2.85699 R13 2.77185 -0.00121 0.00027 -0.00764 -0.00738 2.76447 R14 2.05993 -0.00023 0.00010 -0.00224 -0.00214 2.05778 R15 2.05986 0.00006 0.00010 -0.00144 -0.00133 2.05852 R16 2.05644 -0.00005 0.00011 -0.00181 -0.00170 2.05474 R17 2.71422 -0.00312 0.00044 -0.01528 -0.01484 2.69937 R18 1.81823 -0.00041 0.00021 -0.00404 -0.00383 1.81440 R19 2.46327 -0.00322 0.00032 -0.01018 -0.00986 2.45341 A1 1.89313 -0.00027 -0.00003 -0.00062 -0.00065 1.89249 A2 1.89060 -0.00051 -0.00004 -0.00251 -0.00255 1.88805 A3 1.92200 0.00074 0.00005 0.00414 0.00419 1.92619 A4 1.89979 -0.00018 -0.00005 -0.00097 -0.00102 1.89877 A5 1.92980 -0.00007 0.00005 -0.00118 -0.00113 1.92867 A6 1.92764 0.00026 0.00002 0.00103 0.00104 1.92868 A7 1.92152 -0.00017 0.00000 -0.00352 -0.00351 1.91801 A8 1.98231 0.00022 0.00010 0.00193 0.00201 1.98431 A9 1.82181 0.00018 -0.00006 0.00556 0.00547 1.82728 A10 1.92784 -0.00016 0.00003 -0.00390 -0.00386 1.92398 A11 1.88476 -0.00032 -0.00006 -0.00504 -0.00509 1.87968 A12 1.92068 0.00025 -0.00003 0.00517 0.00512 1.92580 A13 1.89414 -0.00037 -0.00002 0.00063 0.00061 1.89476 A14 1.89647 -0.00093 -0.00005 -0.00362 -0.00367 1.89280 A15 1.98101 0.00232 0.00017 0.00901 0.00918 1.99019 A16 1.88154 0.00028 -0.00007 -0.00225 -0.00232 1.87922 A17 1.90219 -0.00095 -0.00003 -0.00398 -0.00403 1.89816 A18 1.90602 -0.00043 -0.00002 -0.00030 -0.00032 1.90570 A19 1.95232 -0.00025 0.00002 -0.00346 -0.00343 1.94889 A20 2.00677 0.00011 0.00010 0.00123 0.00130 2.00807 A21 1.82071 0.00069 -0.00003 0.00791 0.00786 1.82858 A22 1.93326 0.00001 0.00001 -0.00314 -0.00313 1.93013 A23 1.83738 -0.00032 -0.00008 -0.00421 -0.00428 1.83310 A24 1.90136 -0.00025 -0.00004 0.00207 0.00200 1.90336 A25 1.92272 0.00038 0.00005 0.00144 0.00149 1.92421 A26 1.93124 0.00001 0.00004 -0.00032 -0.00028 1.93096 A27 1.91738 0.00032 0.00002 0.00151 0.00153 1.91891 A28 1.89501 -0.00017 -0.00003 -0.00027 -0.00030 1.89471 A29 1.88910 -0.00040 -0.00004 -0.00230 -0.00234 1.88676 A30 1.90771 -0.00016 -0.00005 -0.00013 -0.00018 1.90753 A31 1.86832 0.00546 0.00009 0.02017 0.02025 1.88857 A32 1.73599 0.00409 0.00003 0.02477 0.02480 1.76079 A33 1.93964 0.00480 0.00014 0.01666 0.01681 1.95645 D1 -1.06576 0.00003 -0.00006 0.01487 0.01481 -1.05095 D2 1.10636 -0.00015 0.00006 0.00842 0.00847 1.11483 D3 -3.08471 0.00039 0.00005 0.01939 0.01944 -3.06527 D4 3.12551 -0.00006 -0.00008 0.01373 0.01365 3.13916 D5 -0.98556 -0.00024 0.00003 0.00728 0.00731 -0.97825 D6 1.10656 0.00030 0.00002 0.01825 0.01828 1.12484 D7 1.02163 0.00004 -0.00006 0.01504 0.01498 1.03661 D8 -3.08944 -0.00014 0.00005 0.00859 0.00864 -3.08080 D9 -0.99732 0.00040 0.00004 0.01957 0.01961 -0.97771 D10 3.01650 0.00019 -0.00030 0.03489 0.03459 3.05110 D11 0.97498 0.00057 -0.00018 0.03920 0.03902 1.01400 D12 -1.14913 0.00024 -0.00024 0.03619 0.03596 -1.11317 D13 -1.09799 0.00000 -0.00019 0.02864 0.02844 -1.06955 D14 -3.13951 0.00038 -0.00007 0.03294 0.03287 -3.10664 D15 1.01957 0.00005 -0.00013 0.02993 0.02981 1.04937 D16 0.98146 -0.00034 -0.00027 0.02322 0.02294 1.00441 D17 -1.06006 0.00004 -0.00015 0.02753 0.02737 -1.03269 D18 3.09902 -0.00029 -0.00021 0.02452 0.02431 3.12332 D19 2.98354 -0.00027 -0.00005 -0.00561 -0.00567 2.97787 D20 0.93904 -0.00002 0.00000 -0.00205 -0.00204 0.93700 D21 -1.16654 0.00022 0.00002 0.00274 0.00278 -1.16376 D22 1.12293 0.00000 -0.00012 0.02664 0.02653 1.14945 D23 -1.10188 0.00012 -0.00024 0.03307 0.03284 -1.06904 D24 3.10017 -0.00010 -0.00022 0.02449 0.02426 3.12444 D25 -3.04721 0.00039 -0.00005 0.03057 0.03052 -3.01670 D26 1.01116 0.00051 -0.00017 0.03701 0.03683 1.04799 D27 -1.06997 0.00029 -0.00016 0.02842 0.02825 -1.04172 D28 -0.99585 -0.00006 -0.00016 0.02542 0.02526 -0.97059 D29 3.06253 0.00005 -0.00028 0.03185 0.03157 3.09410 D30 0.98140 -0.00016 -0.00027 0.02327 0.02299 1.00439 D31 1.19892 -0.00024 0.00006 0.00629 0.00634 1.20526 D32 -0.89671 -0.00028 0.00004 0.00590 0.00593 -0.89078 D33 -3.00472 -0.00030 0.00006 0.00528 0.00534 -2.99938 D34 -1.03550 0.00000 -0.00006 0.01285 0.01278 -1.02272 D35 -3.13113 -0.00004 -0.00009 0.01246 0.01237 -3.11876 D36 1.04405 -0.00006 -0.00006 0.01184 0.01178 1.05583 D37 -3.04857 0.00053 0.00005 0.01847 0.01853 -3.03005 D38 1.13898 0.00049 0.00003 0.01809 0.01812 1.15710 D39 -0.96902 0.00047 0.00005 0.01747 0.01752 -0.95150 D40 -2.86721 0.00008 0.00018 -0.01175 -0.01155 -2.87876 D41 -0.80933 -0.00002 0.00016 -0.01394 -0.01379 -0.82312 D42 1.26476 -0.00031 0.00011 -0.01886 -0.01877 1.24599 D43 -2.07426 0.00020 -0.00083 0.05073 0.04990 -2.02435 Item Value Threshold Converged? Maximum Force 0.005461 0.000450 NO RMS Force 0.001114 0.000300 NO Maximum Displacement 0.138678 0.001800 NO RMS Displacement 0.037094 0.001200 NO Predicted change in Energy=-2.971175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527432 2.362350 0.501821 2 6 0 1.376408 1.890537 0.010472 3 1 0 1.354062 2.155742 -1.045636 4 1 0 2.287551 2.287396 0.452131 5 6 0 1.315230 0.385154 0.181477 6 1 0 1.340744 0.130173 1.244108 7 6 0 0.104930 -0.258822 -0.486613 8 1 0 0.191758 -1.340645 -0.392714 9 1 0 0.127527 -0.015922 -1.549508 10 6 0 -1.226858 0.176187 0.096194 11 1 0 -1.419020 1.232821 -0.084817 12 6 0 -1.426051 -0.157742 1.557192 13 1 0 -0.763269 0.445748 2.175491 14 1 0 -1.211703 -1.209427 1.743306 15 1 0 -2.450717 0.057441 1.850496 16 8 0 2.519064 -0.094421 -0.407631 17 8 0 2.646375 -1.482604 -0.095858 18 1 0 3.442667 -1.475683 0.440555 19 8 0 -2.230637 -0.533249 -0.697024 20 8 0 -3.419908 -0.038172 -0.535514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088482 0.000000 3 H 1.766529 1.089126 0.000000 4 H 1.762414 1.087539 1.769757 0.000000 5 C 2.152336 1.516299 2.154599 2.153412 0.000000 6 H 2.488992 2.149886 3.057128 2.485413 1.093092 7 C 2.833029 2.546271 2.775421 3.482571 1.525082 8 H 3.824271 3.465038 3.741922 4.274200 2.137818 9 H 3.166078 2.761852 2.544484 3.738654 2.137243 10 C 2.832204 3.118227 3.447255 4.115211 2.552088 11 H 2.325652 2.873341 3.076514 3.890900 2.874990 12 C 3.358686 3.800206 4.456001 4.581560 3.114795 13 H 2.853147 3.369413 4.216969 3.958426 2.880958 14 H 4.162147 4.394406 5.068107 5.112697 3.371556 15 H 4.000113 4.625237 5.221761 5.420267 4.132236 16 O 3.290809 2.328203 2.612951 2.542802 1.423467 17 O 4.430667 3.605856 3.976143 3.826480 2.310278 18 H 4.820046 3.973139 4.445029 3.936393 2.838279 19 O 4.174766 4.402960 4.494693 5.448909 3.766749 20 O 4.734983 5.198333 5.278662 6.241698 4.807786 6 7 8 9 10 6 H 0.000000 7 C 2.161932 0.000000 8 H 2.482471 1.089356 0.000000 9 H 3.049185 1.090530 1.759883 0.000000 10 C 2.812900 1.517417 2.133608 2.140000 0.000000 11 H 3.255483 2.169991 3.051579 2.469106 1.089113 12 C 2.799298 2.555632 2.796194 3.476392 1.511854 13 H 2.322484 2.887383 3.270926 3.857755 2.147336 14 H 2.925528 2.758570 2.559200 3.749749 2.152471 15 H 3.840335 3.477561 3.737554 4.267640 2.142313 16 O 2.041353 2.421014 2.640009 2.651319 3.789327 17 O 2.470067 2.847679 2.476574 3.257122 4.217868 18 H 2.764516 3.671632 3.358717 4.132965 4.965050 19 O 4.118602 2.361028 2.571476 2.560330 1.462896 20 O 5.085195 3.532076 3.842000 3.689577 2.292263 11 12 13 14 15 11 H 0.000000 12 C 2.151723 0.000000 13 H 2.481630 1.088932 0.000000 14 H 3.057710 1.089322 1.768468 0.000000 15 H 2.488243 1.087323 1.761784 1.775275 0.000000 16 O 4.168247 4.407773 4.211651 4.448414 5.460853 17 O 4.888874 4.590477 4.528050 4.282746 5.669249 18 H 5.589991 5.166067 4.938805 4.840579 6.250630 19 O 2.037773 2.422778 3.370897 2.729589 2.624349 20 O 2.412904 2.892954 3.826416 3.382459 2.577114 16 17 18 19 20 16 O 0.000000 17 O 1.428448 0.000000 18 H 1.865569 0.960139 0.000000 19 O 4.778700 5.004790 5.862477 0.000000 20 O 5.940615 6.251357 7.079130 1.298288 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.512276 2.415395 0.190303 2 6 0 1.365104 1.885480 -0.230015 3 1 0 1.347281 2.007773 -1.312107 4 1 0 2.272836 2.340838 0.159102 5 6 0 1.307523 0.416009 0.139444 6 1 0 1.328451 0.304729 1.226656 7 6 0 0.102507 -0.315464 -0.442587 8 1 0 0.192065 -1.374865 -0.205214 9 1 0 0.129728 -0.216020 -1.528233 10 6 0 -1.233475 0.188399 0.071056 11 1 0 -1.427851 1.210868 -0.249787 12 6 0 -1.439019 0.051050 1.562561 13 1 0 -0.781142 0.733803 2.098119 14 1 0 -1.222497 -0.965755 1.887905 15 1 0 -2.465779 0.299642 1.819929 16 8 0 2.515717 -0.133323 -0.375102 17 8 0 2.645568 -1.467235 0.119146 18 1 0 3.439129 -1.386158 0.653519 19 8 0 -2.231149 -0.623851 -0.625335 20 8 0 -3.422678 -0.115978 -0.536577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9198612 0.7647431 0.7143052 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.5485558852 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.5363404886 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.87D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999090 0.042632 0.000166 -0.001231 Ang= 4.89 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) = -497.864739147 A.U. after 16 cycles NFock= 16 Conv=0.27D-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 -0.000421643 0.000112279 0.000302127 2 6 0.000114039 -0.000292520 -0.000181456 3 1 -0.000003658 0.000352690 -0.000569868 4 1 0.000534707 0.000208555 0.000125237 5 6 0.000459637 -0.000176418 0.000545814 6 1 -0.000327638 -0.000199782 0.000830883 7 6 -0.000315595 -0.000039829 -0.000019468 8 1 0.000004727 -0.000717093 -0.000077362 9 1 0.000198233 0.000054240 -0.000621960 10 6 -0.000829097 0.000071539 -0.000417813 11 1 0.000155679 0.000828271 -0.000075001 12 6 0.000207091 0.000064824 0.000313335 13 1 0.000315050 0.000331493 0.000353877 14 1 0.000102732 -0.000580678 0.000259158 15 1 -0.000505302 0.000027100 0.000153939 16 8 0.000320604 -0.001065727 -0.000299081 17 8 -0.001907512 0.001198543 -0.001521189 18 1 0.001346455 0.000260626 0.001160793 19 8 0.000970359 -0.000803296 -0.000471178 20 8 -0.000418866 0.000365183 0.000209213 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907512 RMS 0.000584528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001767223 RMS 0.000396504 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= -2.96D-04 DEPred=-2.97D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4235D-01 4.7522D-01 Trust test= 9.95D-01 RLast= 1.58D-01 DXMaxT set to 5.01D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00350 0.00397 0.00453 0.00475 Eigenvalues --- 0.00611 0.01200 0.03426 0.03753 0.04028 Eigenvalues --- 0.04829 0.04935 0.05212 0.05627 0.05665 Eigenvalues --- 0.05671 0.05769 0.07693 0.07968 0.08500 Eigenvalues --- 0.12323 0.15813 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16040 0.16231 0.16667 0.17285 Eigenvalues --- 0.19220 0.19548 0.22285 0.25003 0.26015 Eigenvalues --- 0.28893 0.29553 0.29878 0.30296 0.33927 Eigenvalues --- 0.34036 0.34139 0.34158 0.34174 0.34202 Eigenvalues --- 0.34255 0.34294 0.34329 0.34651 0.36193 Eigenvalues --- 0.37214 0.40637 0.54121 0.60166 RFO step: Lambda=-1.22830623D-04 EMin= 2.56597015D-03 Quartic linear search produced a step of 0.01968. Iteration 1 RMS(Cart)= 0.03105382 RMS(Int)= 0.00089226 Iteration 2 RMS(Cart)= 0.00093780 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05693 0.00051 -0.00004 0.00097 0.00093 2.05787 R2 2.05815 0.00064 -0.00003 0.00147 0.00144 2.05959 R3 2.05515 0.00057 -0.00003 0.00123 0.00120 2.05635 R4 2.86539 0.00042 0.00003 0.00135 0.00138 2.86677 R5 2.06565 0.00085 -0.00001 0.00227 0.00225 2.06790 R6 2.88199 0.00043 0.00007 0.00168 0.00175 2.88373 R7 2.68996 -0.00006 -0.00007 -0.00111 -0.00117 2.68879 R8 2.05859 0.00071 -0.00003 0.00166 0.00163 2.06022 R9 2.06080 0.00062 -0.00003 0.00143 0.00140 2.06220 R10 2.86750 0.00021 0.00008 0.00102 0.00109 2.86860 R11 2.05812 0.00079 -0.00002 0.00197 0.00194 2.06007 R12 2.85699 0.00106 0.00003 0.00350 0.00353 2.86052 R13 2.76447 -0.00002 -0.00015 -0.00182 -0.00196 2.76251 R14 2.05778 0.00058 -0.00004 0.00116 0.00112 2.05890 R15 2.05852 0.00063 -0.00003 0.00144 0.00141 2.05994 R16 2.05474 0.00052 -0.00003 0.00106 0.00103 2.05577 R17 2.69937 -0.00155 -0.00029 -0.00760 -0.00789 2.69148 R18 1.81440 0.00177 -0.00008 0.00237 0.00229 1.81669 R19 2.45341 0.00055 -0.00019 -0.00137 -0.00157 2.45184 A1 1.89249 -0.00003 -0.00001 -0.00009 -0.00010 1.89238 A2 1.88805 0.00009 -0.00005 -0.00015 -0.00020 1.88785 A3 1.92619 -0.00023 0.00008 -0.00088 -0.00079 1.92540 A4 1.89877 -0.00015 -0.00002 -0.00090 -0.00093 1.89785 A5 1.92867 0.00032 -0.00002 0.00193 0.00191 1.93058 A6 1.92868 0.00000 0.00002 0.00004 0.00006 1.92874 A7 1.91801 -0.00003 -0.00007 0.00059 0.00052 1.91853 A8 1.98431 0.00038 0.00004 0.00104 0.00108 1.98539 A9 1.82728 -0.00016 0.00011 -0.00073 -0.00062 1.82666 A10 1.92398 -0.00017 -0.00008 -0.00168 -0.00176 1.92222 A11 1.87968 0.00033 -0.00010 0.00341 0.00331 1.88299 A12 1.92580 -0.00034 0.00010 -0.00241 -0.00231 1.92349 A13 1.89476 0.00004 0.00001 0.00000 0.00001 1.89477 A14 1.89280 0.00001 -0.00007 -0.00051 -0.00059 1.89221 A15 1.99019 -0.00015 0.00018 0.00082 0.00100 1.99120 A16 1.87922 -0.00009 -0.00005 -0.00142 -0.00147 1.87775 A17 1.89816 0.00007 -0.00008 -0.00027 -0.00035 1.89781 A18 1.90570 0.00013 -0.00001 0.00123 0.00123 1.90693 A19 1.94889 0.00001 -0.00007 -0.00159 -0.00166 1.94723 A20 2.00807 0.00008 0.00003 -0.00063 -0.00060 2.00747 A21 1.82858 -0.00053 0.00015 -0.00237 -0.00222 1.82636 A22 1.93013 -0.00012 -0.00006 -0.00062 -0.00069 1.92944 A23 1.83310 0.00021 -0.00008 0.00326 0.00317 1.83627 A24 1.90336 0.00036 0.00004 0.00242 0.00246 1.90582 A25 1.92421 0.00000 0.00003 0.00022 0.00025 1.92445 A26 1.93096 0.00021 -0.00001 0.00131 0.00130 1.93226 A27 1.91891 0.00000 0.00003 0.00013 0.00016 1.91907 A28 1.89471 -0.00009 -0.00001 -0.00038 -0.00039 1.89432 A29 1.88676 -0.00002 -0.00005 -0.00062 -0.00067 1.88610 A30 1.90753 -0.00011 0.00000 -0.00071 -0.00071 1.90682 A31 1.88857 -0.00085 0.00040 -0.00002 0.00037 1.88895 A32 1.76079 -0.00040 0.00049 0.00180 0.00228 1.76307 A33 1.95645 -0.00055 0.00033 0.00046 0.00079 1.95723 D1 -1.05095 0.00015 0.00029 0.01284 0.01313 -1.03781 D2 1.11483 0.00017 0.00017 0.01185 0.01202 1.12685 D3 -3.06527 -0.00014 0.00038 0.00899 0.00937 -3.05589 D4 3.13916 0.00012 0.00027 0.01228 0.01254 -3.13148 D5 -0.97825 0.00015 0.00014 0.01129 0.01143 -0.96682 D6 1.12484 -0.00017 0.00036 0.00843 0.00878 1.13362 D7 1.03661 0.00010 0.00029 0.01212 0.01241 1.04903 D8 -3.08080 0.00013 0.00017 0.01113 0.01130 -3.06950 D9 -0.97771 -0.00019 0.00039 0.00827 0.00865 -0.96905 D10 3.05110 -0.00007 0.00068 0.02219 0.02287 3.07397 D11 1.01400 0.00000 0.00077 0.02416 0.02492 1.03892 D12 -1.11317 -0.00007 0.00071 0.02240 0.02311 -1.09006 D13 -1.06955 0.00003 0.00056 0.02244 0.02299 -1.04655 D14 -3.10664 0.00010 0.00065 0.02440 0.02505 -3.08160 D15 1.04937 0.00004 0.00059 0.02264 0.02323 1.07260 D16 1.00441 0.00012 0.00045 0.02410 0.02455 1.02895 D17 -1.03269 0.00019 0.00054 0.02606 0.02660 -1.00609 D18 3.12332 0.00012 0.00048 0.02430 0.02478 -3.13508 D19 2.97787 0.00008 -0.00011 0.01111 0.01100 2.98887 D20 0.93700 0.00004 -0.00004 0.00923 0.00919 0.94619 D21 -1.16376 0.00025 0.00005 0.01059 0.01065 -1.15311 D22 1.14945 0.00006 0.00052 0.02408 0.02461 1.17406 D23 -1.06904 0.00016 0.00065 0.02689 0.02754 -1.04150 D24 3.12444 0.00003 0.00048 0.02587 0.02635 -3.13240 D25 -3.01670 0.00006 0.00060 0.02444 0.02504 -2.99165 D26 1.04799 0.00015 0.00072 0.02725 0.02797 1.07597 D27 -1.04172 0.00002 0.00056 0.02623 0.02679 -1.01493 D28 -0.97059 0.00006 0.00050 0.02328 0.02378 -0.94681 D29 3.09410 0.00015 0.00062 0.02609 0.02671 3.12081 D30 1.00439 0.00003 0.00045 0.02507 0.02552 1.02992 D31 1.20526 0.00016 0.00012 0.00736 0.00748 1.21275 D32 -0.89078 0.00013 0.00012 0.00685 0.00697 -0.88381 D33 -2.99938 0.00014 0.00011 0.00681 0.00691 -2.99246 D34 -1.02272 0.00018 0.00025 0.01062 0.01088 -1.01184 D35 -3.11876 0.00016 0.00024 0.01012 0.01036 -3.10839 D36 1.05583 0.00016 0.00023 0.01007 0.01031 1.06614 D37 -3.03005 -0.00021 0.00036 0.00565 0.00601 -3.02403 D38 1.15710 -0.00024 0.00036 0.00515 0.00550 1.16260 D39 -0.95150 -0.00024 0.00034 0.00510 0.00545 -0.94606 D40 -2.87876 0.00004 -0.00023 -0.00227 -0.00250 -2.88126 D41 -0.82312 -0.00009 -0.00027 -0.00368 -0.00396 -0.82708 D42 1.24599 0.00006 -0.00037 -0.00145 -0.00181 1.24417 D43 -2.02435 0.00043 0.00098 0.09764 0.09863 -1.92573 Item Value Threshold Converged? Maximum Force 0.001767 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.110573 0.001800 NO RMS Displacement 0.031348 0.001200 NO Predicted change in Energy=-6.290241D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527387 2.342207 0.552584 2 6 0 1.370514 1.884187 0.037586 3 1 0 1.329584 2.171141 -1.013049 4 1 0 2.287543 2.277335 0.471878 5 6 0 1.318786 0.374878 0.181425 6 1 0 1.350160 0.099891 1.240131 7 6 0 0.108489 -0.265677 -0.492048 8 1 0 0.191285 -1.348605 -0.397228 9 1 0 0.138230 -0.024600 -1.555940 10 6 0 -1.225579 0.173633 0.083783 11 1 0 -1.423618 1.225829 -0.121329 12 6 0 -1.417758 -0.126233 1.555009 13 1 0 -0.762971 0.502969 2.157021 14 1 0 -1.187934 -1.170115 1.768894 15 1 0 -2.445443 0.081529 1.845101 16 8 0 2.520239 -0.086095 -0.425623 17 8 0 2.650801 -1.478187 -0.154371 18 1 0 3.395233 -1.477792 0.453923 19 8 0 -2.222939 -0.562511 -0.691069 20 8 0 -3.416423 -0.076924 -0.538749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088975 0.000000 3 H 1.767482 1.089887 0.000000 4 H 1.763198 1.088172 1.770303 0.000000 5 C 2.152778 1.517029 2.157185 2.154575 0.000000 6 H 2.485490 2.151799 3.060609 2.492019 1.094286 7 C 2.840386 2.548555 2.774995 3.484872 1.526006 8 H 3.825859 3.468513 3.750143 4.277508 2.139273 9 H 3.193602 2.775124 2.556430 3.745730 2.138161 10 C 2.827610 3.109313 3.423731 4.113174 2.554179 11 H 2.346674 2.875040 3.044487 3.902598 2.887309 12 C 3.298734 3.757502 4.406897 4.547479 3.102663 13 H 2.760804 3.309309 4.148606 3.910718 2.872821 14 H 4.093671 4.344173 5.024052 5.064197 3.345251 15 H 3.952087 4.591101 5.175551 5.395226 4.125929 16 O 3.290136 2.327754 2.618749 2.538790 1.422847 17 O 4.427650 3.602991 3.974990 3.824668 2.306702 18 H 4.777726 3.946610 4.442255 3.915134 2.796118 19 O 4.189076 4.407967 4.494101 5.455421 3.766133 20 O 4.753614 5.205082 5.272887 6.252930 4.810923 6 7 8 9 10 6 H 0.000000 7 C 2.162366 0.000000 8 H 2.474283 1.090219 0.000000 9 H 3.049965 1.091270 1.760231 0.000000 10 C 2.824361 1.517996 2.134499 2.141953 0.000000 11 H 3.288640 2.170109 3.051515 2.461920 1.090140 12 C 2.794933 2.557209 2.809705 3.479861 1.513724 13 H 2.338479 2.892720 3.295925 3.857016 2.149602 14 H 2.886941 2.758727 2.574139 3.758382 2.155615 15 H 3.843557 3.479279 3.745085 4.272436 2.144480 16 O 2.044116 2.419339 2.649295 2.637303 3.789209 17 O 2.475204 2.836822 2.474872 3.223403 4.220374 18 H 2.699913 3.628604 3.317593 4.093822 4.920987 19 O 4.115258 2.358660 2.555927 2.571472 1.461858 20 O 5.090775 3.530272 3.827893 3.697698 2.291314 11 12 13 14 15 11 H 0.000000 12 C 2.153652 0.000000 13 H 2.479891 1.089523 0.000000 14 H 3.060888 1.090071 1.769307 0.000000 15 H 2.494072 1.087867 1.762277 1.775879 0.000000 16 O 4.167463 4.408212 4.218591 4.443146 5.462809 17 O 4.890162 4.615510 4.573987 4.304619 5.692303 18 H 5.555340 5.118983 4.910663 4.777994 6.203253 19 O 2.040020 2.425597 3.373185 2.737121 2.626109 20 O 2.417163 2.894981 3.826783 3.389166 2.578885 16 17 18 19 20 16 O 0.000000 17 O 1.424270 0.000000 18 H 1.864413 0.961353 0.000000 19 O 4.774429 4.987971 5.806255 0.000000 20 O 5.937747 6.238790 7.024705 1.297459 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.517480 2.417797 0.080166 2 6 0 1.364497 1.865235 -0.323695 3 1 0 1.333130 1.932965 -1.411023 4 1 0 2.278190 2.338827 0.029848 5 6 0 1.309591 0.416503 0.123002 6 1 0 1.331348 0.362123 1.215719 7 6 0 0.104421 -0.348046 -0.417112 8 1 0 0.185005 -1.389148 -0.103758 9 1 0 0.143778 -0.327892 -1.507485 10 6 0 -1.234076 0.198282 0.045776 11 1 0 -1.428972 1.186847 -0.370351 12 6 0 -1.439506 0.203145 1.545488 13 1 0 -0.789212 0.941780 2.013031 14 1 0 -1.212892 -0.775481 1.968798 15 1 0 -2.469425 0.464914 1.778292 16 8 0 2.515723 -0.157443 -0.367226 17 8 0 2.642134 -1.465442 0.182048 18 1 0 3.381213 -1.341206 0.784151 19 8 0 -2.225553 -0.680330 -0.572323 20 8 0 -3.419705 -0.174566 -0.532267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9187380 0.7674930 0.7145193 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.8291702777 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.8168740598 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.84D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999424 0.033924 0.000262 0.000175 Ang= 3.89 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) = -497.864798178 A.U. after 15 cycles NFock= 15 Conv=0.69D-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 -0.000216079 0.000056125 0.000143283 2 6 -0.000082584 -0.000152302 -0.000084392 3 1 -0.000007005 0.000039572 -0.000105666 4 1 0.000202199 -0.000000332 0.000008811 5 6 -0.000583367 0.000409479 -0.000070450 6 1 -0.000141597 0.000051024 0.000285932 7 6 -0.000239808 -0.000074572 0.000043770 8 1 -0.000025012 -0.000078752 -0.000043643 9 1 0.000126915 0.000079989 -0.000098057 10 6 0.000005776 0.000432307 0.000240176 11 1 0.000033703 0.000134800 0.000021291 12 6 0.000059595 -0.000071589 -0.000084357 13 1 0.000157095 0.000159511 0.000028408 14 1 -0.000001599 -0.000148647 0.000058299 15 1 -0.000192761 -0.000020616 -0.000017891 16 8 0.000279761 0.000064084 -0.000217349 17 8 -0.000189538 -0.000293410 -0.000460624 18 1 0.000697363 -0.000269519 0.000481363 19 8 0.001386419 -0.001019311 -0.000433390 20 8 -0.001269478 0.000702157 0.000304487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001386419 RMS 0.000362392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001466233 RMS 0.000259749 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= -5.90D-05 DEPred=-6.29D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 8.4235D-01 4.5864D-01 Trust test= 9.38D-01 RLast= 1.53D-01 DXMaxT set to 5.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00330 0.00397 0.00460 0.00558 Eigenvalues --- 0.00611 0.01200 0.03421 0.03755 0.04030 Eigenvalues --- 0.04829 0.04941 0.05180 0.05617 0.05661 Eigenvalues --- 0.05668 0.05767 0.07714 0.07948 0.08508 Eigenvalues --- 0.12308 0.15422 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16073 0.16218 0.16715 0.17269 Eigenvalues --- 0.19218 0.19601 0.22380 0.24406 0.26692 Eigenvalues --- 0.29024 0.29593 0.30189 0.32305 0.33930 Eigenvalues --- 0.34035 0.34142 0.34162 0.34173 0.34228 Eigenvalues --- 0.34248 0.34291 0.34331 0.34606 0.35174 Eigenvalues --- 0.37718 0.42350 0.52775 0.61660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.02715722D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91955 0.08045 Iteration 1 RMS(Cart)= 0.00975931 RMS(Int)= 0.00003202 Iteration 2 RMS(Cart)= 0.00004578 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 0.00026 -0.00008 0.00083 0.00076 2.05862 R2 2.05959 0.00011 -0.00012 0.00055 0.00043 2.06002 R3 2.05635 0.00017 -0.00010 0.00066 0.00056 2.05691 R4 2.86677 -0.00006 -0.00011 0.00001 -0.00010 2.86667 R5 2.06790 0.00026 -0.00018 0.00109 0.00091 2.06881 R6 2.88373 -0.00008 -0.00014 -0.00003 -0.00017 2.88357 R7 2.68879 0.00091 0.00009 0.00172 0.00182 2.69061 R8 2.06022 0.00007 -0.00013 0.00049 0.00036 2.06057 R9 2.06220 0.00012 -0.00011 0.00055 0.00044 2.06264 R10 2.86860 -0.00006 -0.00009 -0.00010 -0.00019 2.86841 R11 2.06007 0.00012 -0.00016 0.00067 0.00052 2.06058 R12 2.86052 0.00000 -0.00028 0.00060 0.00031 2.86084 R13 2.76251 0.00015 0.00016 -0.00003 0.00013 2.76264 R14 2.05890 0.00020 -0.00009 0.00072 0.00063 2.05954 R15 2.05994 0.00015 -0.00011 0.00065 0.00053 2.06047 R16 2.05577 0.00017 -0.00008 0.00062 0.00054 2.05631 R17 2.69148 0.00060 0.00064 -0.00013 0.00050 2.69198 R18 1.81669 0.00084 -0.00018 0.00183 0.00164 1.81833 R19 2.45184 0.00147 0.00013 0.00177 0.00189 2.45374 A1 1.89238 0.00002 0.00001 0.00020 0.00021 1.89259 A2 1.88785 0.00008 0.00002 0.00055 0.00057 1.88841 A3 1.92540 -0.00006 0.00006 -0.00049 -0.00042 1.92497 A4 1.89785 0.00000 0.00007 -0.00030 -0.00022 1.89763 A5 1.93058 0.00003 -0.00015 0.00051 0.00036 1.93093 A6 1.92874 -0.00008 0.00000 -0.00046 -0.00047 1.92827 A7 1.91853 0.00002 -0.00004 -0.00070 -0.00074 1.91779 A8 1.98539 -0.00018 -0.00009 -0.00107 -0.00115 1.98424 A9 1.82666 -0.00004 0.00005 -0.00037 -0.00031 1.82635 A10 1.92222 0.00002 0.00014 -0.00046 -0.00033 1.92190 A11 1.88299 0.00002 -0.00027 0.00209 0.00182 1.88481 A12 1.92349 0.00018 0.00019 0.00071 0.00090 1.92438 A13 1.89477 0.00013 0.00000 0.00069 0.00069 1.89546 A14 1.89221 -0.00001 0.00005 -0.00076 -0.00072 1.89150 A15 1.99120 -0.00030 -0.00008 -0.00128 -0.00137 1.98983 A16 1.87775 -0.00005 0.00012 0.00000 0.00012 1.87787 A17 1.89781 0.00007 0.00003 0.00049 0.00051 1.89832 A18 1.90693 0.00016 -0.00010 0.00093 0.00083 1.90775 A19 1.94723 0.00002 0.00013 -0.00003 0.00011 1.94734 A20 2.00747 0.00002 0.00005 -0.00045 -0.00040 2.00707 A21 1.82636 -0.00010 0.00018 -0.00136 -0.00118 1.82518 A22 1.92944 -0.00003 0.00006 -0.00005 0.00000 1.92945 A23 1.83627 0.00007 -0.00026 0.00181 0.00155 1.83783 A24 1.90582 0.00002 -0.00020 0.00025 0.00005 1.90587 A25 1.92445 -0.00014 -0.00002 -0.00068 -0.00070 1.92376 A26 1.93226 0.00008 -0.00010 0.00070 0.00060 1.93285 A27 1.91907 -0.00007 -0.00001 -0.00041 -0.00042 1.91865 A28 1.89432 0.00004 0.00003 0.00027 0.00031 1.89462 A29 1.88610 0.00010 0.00005 0.00044 0.00049 1.88659 A30 1.90682 -0.00002 0.00006 -0.00033 -0.00027 1.90655 A31 1.88895 0.00104 -0.00003 0.00347 0.00344 1.89239 A32 1.76307 0.00048 -0.00018 0.00280 0.00261 1.76568 A33 1.95723 -0.00053 -0.00006 -0.00194 -0.00200 1.95523 D1 -1.03781 0.00006 -0.00106 0.00783 0.00677 -1.03104 D2 1.12685 -0.00004 -0.00097 0.00589 0.00492 1.13177 D3 -3.05589 0.00004 -0.00075 0.00593 0.00517 -3.05072 D4 -3.13148 0.00005 -0.00101 0.00757 0.00656 -3.12492 D5 -0.96682 -0.00005 -0.00092 0.00563 0.00471 -0.96211 D6 1.13362 0.00003 -0.00071 0.00566 0.00495 1.13858 D7 1.04903 0.00007 -0.00100 0.00791 0.00691 1.05593 D8 -3.06950 -0.00003 -0.00091 0.00597 0.00506 -3.06444 D9 -0.96905 0.00006 -0.00070 0.00600 0.00531 -0.96375 D10 3.07397 0.00003 -0.00184 0.00760 0.00576 3.07973 D11 1.03892 0.00002 -0.00201 0.00764 0.00563 1.04455 D12 -1.09006 0.00002 -0.00186 0.00787 0.00601 -1.08405 D13 -1.04655 -0.00007 -0.00185 0.00553 0.00368 -1.04287 D14 -3.08160 -0.00008 -0.00202 0.00557 0.00355 -3.07805 D15 1.07260 -0.00008 -0.00187 0.00580 0.00393 1.07653 D16 1.02895 0.00008 -0.00197 0.00826 0.00628 1.03524 D17 -1.00609 0.00007 -0.00214 0.00830 0.00616 -0.99994 D18 -3.13508 0.00007 -0.00199 0.00853 0.00654 -3.12854 D19 2.98887 0.00005 -0.00088 0.00209 0.00121 2.99007 D20 0.94619 0.00004 -0.00074 0.00212 0.00138 0.94757 D21 -1.15311 -0.00010 -0.00086 0.00098 0.00012 -1.15299 D22 1.17406 -0.00003 -0.00198 0.00896 0.00698 1.18104 D23 -1.04150 -0.00003 -0.00222 0.00943 0.00722 -1.03428 D24 -3.13240 0.00001 -0.00212 0.01032 0.00820 -3.12420 D25 -2.99165 -0.00002 -0.00201 0.00934 0.00733 -2.98433 D26 1.07597 -0.00001 -0.00225 0.00982 0.00757 1.08354 D27 -1.01493 0.00003 -0.00216 0.01070 0.00855 -1.00638 D28 -0.94681 0.00006 -0.00191 0.01014 0.00822 -0.93859 D29 3.12081 0.00007 -0.00215 0.01061 0.00847 3.12928 D30 1.02992 0.00010 -0.00205 0.01150 0.00944 1.03936 D31 1.21275 0.00006 -0.00060 0.00384 0.00324 1.21599 D32 -0.88381 0.00004 -0.00056 0.00349 0.00293 -0.88088 D33 -2.99246 0.00006 -0.00056 0.00371 0.00315 -2.98931 D34 -1.01184 0.00004 -0.00087 0.00430 0.00343 -1.00841 D35 -3.10839 0.00002 -0.00083 0.00395 0.00311 -3.10528 D36 1.06614 0.00003 -0.00083 0.00417 0.00334 1.06947 D37 -3.02403 -0.00005 -0.00048 0.00200 0.00152 -3.02251 D38 1.16260 -0.00006 -0.00044 0.00165 0.00121 1.16381 D39 -0.94606 -0.00005 -0.00044 0.00187 0.00143 -0.94462 D40 -2.88126 -0.00001 0.00020 -0.00086 -0.00066 -2.88192 D41 -0.82708 0.00000 0.00032 -0.00071 -0.00039 -0.82747 D42 1.24417 0.00002 0.00015 0.00034 0.00049 1.24466 D43 -1.92573 -0.00016 -0.00793 -0.00831 -0.01624 -1.94197 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.034224 0.001800 NO RMS Displacement 0.009761 0.001200 NO Predicted change in Energy=-1.097668D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.523683 2.334994 0.566416 2 6 0 1.365760 1.880507 0.045756 3 1 0 1.319993 2.171642 -1.003768 4 1 0 2.284485 2.273220 0.477590 5 6 0 1.317152 0.370654 0.184308 6 1 0 1.346700 0.092781 1.242811 7 6 0 0.108088 -0.268482 -0.492516 8 1 0 0.188428 -1.351749 -0.397287 9 1 0 0.142018 -0.027398 -1.556521 10 6 0 -1.226051 0.174443 0.080109 11 1 0 -1.424450 1.225419 -0.132231 12 6 0 -1.417657 -0.115355 1.553597 13 1 0 -0.764833 0.521080 2.150728 14 1 0 -1.184574 -1.157066 1.775819 15 1 0 -2.446511 0.091131 1.841522 16 8 0 2.520984 -0.085523 -0.423903 17 8 0 2.658121 -1.478935 -0.161416 18 1 0 3.412407 -1.482659 0.436002 19 8 0 -2.221882 -0.569287 -0.689577 20 8 0 -3.416275 -0.082555 -0.539507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089375 0.000000 3 H 1.768126 1.090117 0.000000 4 H 1.764123 1.088467 1.770589 0.000000 5 C 2.152726 1.516975 2.157566 2.154415 0.000000 6 H 2.482416 2.151573 3.060963 2.493856 1.094767 7 C 2.841151 2.547474 2.772056 3.483972 1.525917 8 H 3.825335 3.468410 3.750005 4.277764 2.139847 9 H 3.198973 2.775777 2.555179 3.744412 2.137726 10 C 2.822418 3.103114 3.412614 4.109346 2.552889 11 H 2.348294 2.871600 3.030987 3.902046 2.889152 12 C 3.278344 3.742253 4.389214 4.535299 3.096827 13 H 2.731411 3.289130 4.125736 3.894577 2.867769 14 H 4.071275 4.327143 5.007919 5.048428 3.335486 15 H 3.934828 4.578215 5.158561 5.385550 4.121851 16 O 3.290721 2.328174 2.621720 2.536196 1.423808 17 O 4.430758 3.605408 3.978298 3.824474 2.310563 18 H 4.789177 3.956254 4.450287 3.921807 2.808596 19 O 4.189331 4.406061 4.489575 5.454307 3.764562 20 O 4.752986 5.202307 5.265850 6.251626 4.809848 6 7 8 9 10 6 H 0.000000 7 C 2.162413 0.000000 8 H 2.473495 1.090408 0.000000 9 H 3.049912 1.091503 1.760648 0.000000 10 C 2.824463 1.517896 2.134929 2.142641 0.000000 11 H 3.294371 2.170303 3.051790 2.460076 1.090413 12 C 2.789547 2.556936 2.813206 3.480396 1.513889 13 H 2.338017 2.893464 3.302813 3.855762 2.149498 14 H 2.872901 2.757880 2.577873 3.760383 2.156401 15 H 3.840170 3.478941 3.746608 4.273315 2.144536 16 O 2.046624 2.420795 2.654214 2.635466 3.789707 17 O 2.482332 2.842093 2.484189 3.222430 4.228332 18 H 2.720312 3.640728 3.332499 4.096752 4.938415 19 O 4.111840 2.357557 2.550936 2.575511 1.461927 20 O 5.088548 3.529576 3.824259 3.701189 2.290644 11 12 13 14 15 11 H 0.000000 12 C 2.154005 0.000000 13 H 2.478526 1.089859 0.000000 14 H 3.061769 1.090353 1.770003 0.000000 15 H 2.495380 1.088154 1.763095 1.776174 0.000000 16 O 4.167743 4.407299 4.218208 4.440511 5.462541 17 O 4.897118 4.627373 4.589410 4.315412 5.703870 18 H 5.572411 5.142767 4.940100 4.799308 6.227296 19 O 2.041446 2.425832 3.373310 2.738552 2.625466 20 O 2.417444 2.894241 3.825164 3.390545 2.576801 16 17 18 19 20 16 O 0.000000 17 O 1.424536 0.000000 18 H 1.867100 0.962221 0.000000 19 O 4.774870 4.992078 5.817765 0.000000 20 O 5.938384 6.244286 7.038665 1.298462 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.511303 2.416301 0.055866 2 6 0 1.357719 1.860177 -0.345436 3 1 0 1.321318 1.914619 -1.433584 4 1 0 2.272790 2.339200 -0.002005 5 6 0 1.307209 0.417126 0.119609 6 1 0 1.327319 0.377566 1.213476 7 6 0 0.103854 -0.356371 -0.411485 8 1 0 0.182861 -1.392453 -0.080908 9 1 0 0.147250 -0.353819 -1.502122 10 6 0 -1.235069 0.199109 0.038779 11 1 0 -1.431114 1.177891 -0.400031 12 6 0 -1.439758 0.238360 1.538253 13 1 0 -0.791923 0.990966 1.987349 14 1 0 -1.209113 -0.729167 1.984979 15 1 0 -2.471011 0.501304 1.765093 16 8 0 2.516136 -0.159262 -0.363610 17 8 0 2.650326 -1.461308 0.198505 18 1 0 3.399326 -1.333145 0.788795 19 8 0 -2.224429 -0.696446 -0.558194 20 8 0 -3.419874 -0.190443 -0.528605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9214846 0.7674617 0.7137749 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7598924323 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7475789596 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008053 -0.000108 -0.000703 Ang= 0.93 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) = -497.864806814 A.U. after 14 cycles NFock= 14 Conv=0.66D-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 0.000022217 -0.000018801 0.000015732 2 6 0.000078657 0.000028958 -0.000093503 3 1 -0.000006018 0.000006266 0.000036106 4 1 -0.000006733 -0.000013397 -0.000029895 5 6 -0.000191414 -0.000115181 0.000112851 6 1 0.000081505 -0.000016086 -0.000091787 7 6 0.000144711 -0.000059350 -0.000060921 8 1 -0.000046776 0.000018843 -0.000019567 9 1 0.000039967 -0.000002715 0.000042405 10 6 0.000099697 0.000047881 0.000139636 11 1 -0.000020512 -0.000120497 -0.000007725 12 6 -0.000011298 -0.000021620 0.000008510 13 1 -0.000024945 -0.000004345 -0.000020422 14 1 -0.000011707 0.000034850 -0.000009411 15 1 0.000006813 -0.000019224 -0.000030413 16 8 0.000288072 0.000355096 0.000008963 17 8 -0.000223543 -0.000310131 0.000053067 18 1 -0.000063118 0.000177810 -0.000042451 19 8 0.000478167 -0.000196947 -0.000057775 20 8 -0.000633743 0.000228591 0.000046599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633743 RMS 0.000147503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674075 RMS 0.000104850 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= -8.64D-06 DEPred=-1.10D-05 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4235D-01 1.1694D-01 Trust test= 7.87D-01 RLast= 3.90D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00248 0.00311 0.00400 0.00459 0.00557 Eigenvalues --- 0.00612 0.01190 0.03425 0.03786 0.04160 Eigenvalues --- 0.04835 0.04944 0.05394 0.05617 0.05658 Eigenvalues --- 0.05672 0.05771 0.07700 0.07956 0.08494 Eigenvalues --- 0.12187 0.15894 0.15995 0.16000 0.16000 Eigenvalues --- 0.16007 0.16097 0.16566 0.16823 0.17279 Eigenvalues --- 0.19197 0.19652 0.22498 0.26202 0.28324 Eigenvalues --- 0.28993 0.29654 0.30233 0.32911 0.33964 Eigenvalues --- 0.34037 0.34142 0.34162 0.34177 0.34186 Eigenvalues --- 0.34260 0.34283 0.34325 0.35202 0.35929 Eigenvalues --- 0.37812 0.44303 0.52097 0.58288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.78533226D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84610 0.14326 0.01065 Iteration 1 RMS(Cart)= 0.00319408 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05862 -0.00002 -0.00013 0.00018 0.00005 2.05867 R2 2.06002 -0.00003 -0.00008 0.00004 -0.00004 2.05998 R3 2.05691 -0.00002 -0.00010 0.00011 0.00001 2.05692 R4 2.86667 0.00001 0.00000 0.00003 0.00003 2.86670 R5 2.06881 -0.00008 -0.00016 0.00003 -0.00013 2.06868 R6 2.88357 0.00001 0.00001 0.00000 0.00001 2.88357 R7 2.69061 -0.00008 -0.00027 0.00045 0.00019 2.69079 R8 2.06057 -0.00002 -0.00007 0.00003 -0.00004 2.06053 R9 2.06264 -0.00004 -0.00008 0.00002 -0.00006 2.06258 R10 2.86841 0.00012 0.00002 0.00030 0.00031 2.86872 R11 2.06058 -0.00011 -0.00010 -0.00014 -0.00024 2.06035 R12 2.86084 -0.00004 -0.00009 -0.00006 -0.00014 2.86069 R13 2.76264 0.00010 0.00000 0.00039 0.00039 2.76303 R14 2.05954 -0.00003 -0.00011 0.00012 0.00001 2.05954 R15 2.06047 -0.00004 -0.00010 0.00006 -0.00004 2.06043 R16 2.05631 -0.00002 -0.00009 0.00012 0.00002 2.05634 R17 2.69198 0.00010 0.00001 0.00070 0.00071 2.69269 R18 1.81833 -0.00008 -0.00028 0.00035 0.00008 1.81841 R19 2.45374 0.00067 -0.00027 0.00155 0.00127 2.45501 A1 1.89259 0.00000 -0.00003 0.00012 0.00009 1.89268 A2 1.88841 0.00001 -0.00008 0.00017 0.00008 1.88850 A3 1.92497 -0.00002 0.00007 -0.00019 -0.00012 1.92486 A4 1.89763 -0.00001 0.00004 -0.00012 -0.00007 1.89755 A5 1.93093 0.00003 -0.00008 0.00022 0.00014 1.93107 A6 1.92827 -0.00001 0.00007 -0.00019 -0.00012 1.92815 A7 1.91779 0.00002 0.00011 0.00029 0.00040 1.91819 A8 1.98424 0.00008 0.00017 0.00018 0.00035 1.98459 A9 1.82635 -0.00006 0.00006 -0.00050 -0.00045 1.82590 A10 1.92190 -0.00001 0.00007 0.00024 0.00031 1.92221 A11 1.88481 -0.00003 -0.00032 -0.00042 -0.00073 1.88408 A12 1.92438 0.00000 -0.00011 0.00014 0.00003 1.92441 A13 1.89546 0.00003 -0.00011 0.00052 0.00041 1.89587 A14 1.89150 -0.00007 0.00012 -0.00059 -0.00047 1.89103 A15 1.98983 0.00006 0.00020 -0.00011 0.00009 1.98992 A16 1.87787 0.00001 0.00000 -0.00004 -0.00004 1.87782 A17 1.89832 -0.00007 -0.00008 -0.00020 -0.00027 1.89805 A18 1.90775 0.00003 -0.00014 0.00043 0.00029 1.90804 A19 1.94734 -0.00002 0.00000 0.00011 0.00011 1.94745 A20 2.00707 0.00005 0.00007 0.00031 0.00038 2.00745 A21 1.82518 0.00005 0.00021 0.00005 0.00025 1.82543 A22 1.92945 0.00001 0.00001 0.00007 0.00007 1.92952 A23 1.83783 -0.00003 -0.00027 -0.00029 -0.00056 1.83726 A24 1.90587 -0.00006 -0.00003 -0.00032 -0.00036 1.90551 A25 1.92376 0.00000 0.00010 -0.00016 -0.00005 1.92370 A26 1.93285 0.00001 -0.00011 0.00018 0.00007 1.93293 A27 1.91865 -0.00003 0.00006 -0.00033 -0.00027 1.91838 A28 1.89462 0.00001 -0.00004 0.00021 0.00016 1.89479 A29 1.88659 0.00002 -0.00007 0.00023 0.00016 1.88675 A30 1.90655 0.00000 0.00005 -0.00012 -0.00007 1.90648 A31 1.89239 -0.00057 -0.00053 -0.00082 -0.00135 1.89104 A32 1.76568 -0.00032 -0.00043 -0.00091 -0.00133 1.76435 A33 1.95523 0.00010 0.00030 -0.00024 0.00006 1.95529 D1 -1.03104 -0.00002 -0.00118 0.00342 0.00224 -1.02880 D2 1.13177 0.00004 -0.00089 0.00409 0.00321 1.13498 D3 -3.05072 0.00004 -0.00090 0.00403 0.00314 -3.04758 D4 -3.12492 -0.00003 -0.00114 0.00326 0.00211 -3.12281 D5 -0.96211 0.00003 -0.00085 0.00393 0.00308 -0.95903 D6 1.13858 0.00003 -0.00086 0.00387 0.00301 1.14159 D7 1.05593 -0.00003 -0.00120 0.00339 0.00219 1.05813 D8 -3.06444 0.00003 -0.00090 0.00406 0.00316 -3.06128 D9 -0.96375 0.00003 -0.00091 0.00400 0.00309 -0.96066 D10 3.07973 -0.00004 -0.00113 -0.00235 -0.00348 3.07625 D11 1.04455 -0.00003 -0.00113 -0.00225 -0.00339 1.04117 D12 -1.08405 -0.00006 -0.00117 -0.00230 -0.00347 -1.08752 D13 -1.04287 0.00003 -0.00081 -0.00165 -0.00246 -1.04533 D14 -3.07805 0.00004 -0.00081 -0.00156 -0.00237 -3.08042 D15 1.07653 0.00001 -0.00085 -0.00160 -0.00245 1.07408 D16 1.03524 -0.00001 -0.00123 -0.00192 -0.00315 1.03209 D17 -0.99994 0.00000 -0.00123 -0.00183 -0.00306 -1.00300 D18 -3.12854 -0.00003 -0.00127 -0.00187 -0.00314 -3.13169 D19 2.99007 0.00002 -0.00030 0.00307 0.00276 2.99284 D20 0.94757 0.00004 -0.00031 0.00318 0.00287 0.95043 D21 -1.15299 0.00008 -0.00013 0.00305 0.00292 -1.15007 D22 1.18104 -0.00001 -0.00134 0.00034 -0.00100 1.18004 D23 -1.03428 -0.00004 -0.00140 -0.00012 -0.00152 -1.03581 D24 -3.12420 -0.00003 -0.00154 0.00007 -0.00147 -3.12567 D25 -2.98433 0.00003 -0.00139 0.00078 -0.00061 -2.98494 D26 1.08354 0.00000 -0.00146 0.00032 -0.00114 1.08240 D27 -1.00638 0.00001 -0.00160 0.00051 -0.00109 -1.00746 D28 -0.93859 0.00001 -0.00152 0.00086 -0.00066 -0.93925 D29 3.12928 -0.00002 -0.00159 0.00040 -0.00119 3.12809 D30 1.03936 0.00000 -0.00173 0.00059 -0.00113 1.03823 D31 1.21599 0.00000 -0.00058 0.00202 0.00144 1.21743 D32 -0.88088 -0.00001 -0.00052 0.00175 0.00123 -0.87965 D33 -2.98931 0.00000 -0.00056 0.00200 0.00144 -2.98787 D34 -1.00841 -0.00002 -0.00064 0.00155 0.00091 -1.00751 D35 -3.10528 -0.00003 -0.00059 0.00128 0.00069 -3.10459 D36 1.06947 -0.00002 -0.00062 0.00153 0.00091 1.07038 D37 -3.02251 0.00005 -0.00030 0.00205 0.00176 -3.02076 D38 1.16381 0.00004 -0.00024 0.00178 0.00154 1.16535 D39 -0.94462 0.00005 -0.00028 0.00203 0.00175 -0.94287 D40 -2.88192 0.00003 0.00013 0.00082 0.00095 -2.88097 D41 -0.82747 0.00001 0.00010 0.00084 0.00094 -0.82653 D42 1.24466 -0.00002 -0.00006 0.00060 0.00054 1.24520 D43 -1.94197 0.00004 0.00145 -0.00057 0.00088 -1.94109 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.010484 0.001800 NO RMS Displacement 0.003193 0.001200 NO Predicted change in Energy=-2.015160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527161 2.338366 0.564922 2 6 0 1.367585 1.882080 0.043107 3 1 0 1.319975 2.171648 -1.006745 4 1 0 2.287767 2.274278 0.472314 5 6 0 1.317443 0.372508 0.184306 6 1 0 1.346684 0.096057 1.243117 7 6 0 0.108604 -0.267194 -0.492396 8 1 0 0.189593 -1.350489 -0.398287 9 1 0 0.142246 -0.025057 -1.556138 10 6 0 -1.225849 0.174042 0.081241 11 1 0 -1.424981 1.225124 -0.129235 12 6 0 -1.417849 -0.118712 1.554014 13 1 0 -0.766456 0.517789 2.152640 14 1 0 -1.183356 -1.160443 1.774543 15 1 0 -2.447302 0.085583 1.841408 16 8 0 2.521639 -0.085306 -0.422181 17 8 0 2.654300 -1.479493 -0.159470 18 1 0 3.406946 -1.484069 0.440072 19 8 0 -2.221803 -0.568437 -0.689883 20 8 0 -3.416760 -0.081414 -0.539421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089403 0.000000 3 H 1.768188 1.090095 0.000000 4 H 1.764204 1.088473 1.770529 0.000000 5 C 2.152676 1.516990 2.157664 2.154346 0.000000 6 H 2.481838 2.151822 3.061155 2.494879 1.094697 7 C 2.842895 2.547779 2.771267 3.484034 1.525921 8 H 3.827451 3.468717 3.748791 4.277759 2.140135 9 H 3.198879 2.774205 2.552330 3.742301 2.137356 10 C 2.826888 3.105600 3.413995 4.112108 2.553105 11 H 2.352025 2.873973 3.033268 3.904751 2.888971 12 C 3.286123 3.747620 4.393054 4.541813 3.098261 13 H 2.740218 3.296293 4.131605 3.903463 2.870206 14 H 4.078078 4.331526 5.010495 5.053890 3.336584 15 H 3.943587 4.584174 5.162947 5.393114 4.123302 16 O 3.290365 2.327863 2.622890 2.534257 1.423906 17 O 4.430069 3.605115 3.978584 3.824173 2.309822 18 H 4.787458 3.955696 4.451178 3.921578 2.806834 19 O 4.192952 4.407495 4.489171 5.456001 3.765082 20 O 4.757039 5.204287 5.266056 6.254160 4.810666 6 7 8 9 10 6 H 0.000000 7 C 2.162591 0.000000 8 H 2.474988 1.090387 0.000000 9 H 3.049782 1.091471 1.760577 0.000000 10 C 2.823821 1.518062 2.134858 2.142973 0.000000 11 H 3.292457 2.170434 3.051725 2.460733 1.090288 12 C 2.790238 2.557323 2.812939 3.480764 1.513814 13 H 2.338899 2.894502 3.303290 3.856871 2.149395 14 H 2.874424 2.757910 2.577266 3.760288 2.156370 15 H 3.840884 3.479044 3.745898 4.273327 2.144286 16 O 2.046125 2.420899 2.653243 2.636475 3.790035 17 O 2.481828 2.839203 2.479608 3.221254 4.224651 18 H 2.717785 3.637216 3.327469 4.095343 4.933648 19 O 4.112437 2.358081 2.551757 2.575731 1.462132 20 O 5.089139 3.530569 3.825736 3.701813 2.291412 11 12 13 14 15 11 H 0.000000 12 C 2.153898 0.000000 13 H 2.478090 1.089862 0.000000 14 H 3.061647 1.090332 1.770092 0.000000 15 H 2.495421 1.088166 1.763211 1.776122 0.000000 16 O 4.168796 4.407497 4.219596 4.439427 5.462912 17 O 4.894528 4.622786 4.586563 4.309270 5.699063 18 H 5.568784 5.136508 4.935343 4.791286 6.220914 19 O 2.041106 2.425627 3.373108 2.739021 2.624124 20 O 2.417122 2.894738 3.824964 3.392171 2.576060 16 17 18 19 20 16 O 0.000000 17 O 1.424912 0.000000 18 H 1.866490 0.962262 0.000000 19 O 4.775492 4.988761 5.813604 0.000000 20 O 5.939558 6.241535 7.034900 1.299136 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.516156 2.418435 0.065825 2 6 0 1.360637 1.861945 -0.339105 3 1 0 1.322378 1.920357 -1.426961 4 1 0 2.277437 2.337692 0.004285 5 6 0 1.307876 0.417401 0.121078 6 1 0 1.327703 0.373699 1.214723 7 6 0 0.104341 -0.353306 -0.413666 8 1 0 0.183508 -1.391369 -0.089470 9 1 0 0.147406 -0.344121 -1.504248 10 6 0 -1.234613 0.199094 0.040832 11 1 0 -1.430942 1.180702 -0.391172 12 6 0 -1.439614 0.227747 1.540427 13 1 0 -0.792832 0.978113 1.994767 14 1 0 -1.208004 -0.742543 1.980559 15 1 0 -2.471324 0.487784 1.768596 16 8 0 2.516846 -0.158340 -0.363092 17 8 0 2.645937 -1.464019 0.192706 18 1 0 3.393365 -1.339621 0.785853 19 8 0 -2.224549 -0.691998 -0.562336 20 8 0 -3.420311 -0.185194 -0.529797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9194591 0.7675297 0.7139368 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7281175457 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7158105010 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002515 0.000050 0.000305 Ang= -0.29 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) = -497.864809040 A.U. after 13 cycles NFock= 13 Conv=0.26D-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 0.000021356 -0.000012172 -0.000000272 2 6 -0.000025856 0.000020951 -0.000029331 3 1 -0.000005846 -0.000003742 0.000026575 4 1 -0.000020332 -0.000013081 -0.000008281 5 6 -0.000056910 -0.000058632 0.000040487 6 1 0.000011428 0.000015012 -0.000025860 7 6 0.000042825 -0.000018067 -0.000035186 8 1 -0.000013051 0.000035434 0.000006042 9 1 -0.000016472 -0.000003720 0.000016248 10 6 -0.000012615 0.000032869 0.000015756 11 1 0.000014328 -0.000017998 0.000008122 12 6 0.000026574 -0.000008297 0.000018553 13 1 -0.000022861 -0.000015489 -0.000007811 14 1 -0.000001400 0.000025888 -0.000004379 15 1 0.000023919 -0.000001171 -0.000015146 16 8 0.000038954 0.000058761 0.000005628 17 8 0.000064457 -0.000058097 0.000075970 18 1 -0.000087313 0.000021498 -0.000073900 19 8 0.000004888 -0.000010600 -0.000016984 20 8 0.000013925 0.000010652 0.000003768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087313 RMS 0.000030780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114187 RMS 0.000022549 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.23D-06 DEPred=-2.02D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 8.4235D-01 4.4366D-02 Trust test= 1.10D+00 RLast= 1.48D-02 DXMaxT set to 5.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00249 0.00326 0.00375 0.00456 0.00555 Eigenvalues --- 0.00610 0.01184 0.03418 0.03800 0.04168 Eigenvalues --- 0.04835 0.04943 0.05415 0.05622 0.05648 Eigenvalues --- 0.05672 0.05773 0.07674 0.07970 0.08517 Eigenvalues --- 0.12252 0.15880 0.15946 0.16000 0.16003 Eigenvalues --- 0.16009 0.16111 0.16269 0.16801 0.17336 Eigenvalues --- 0.19195 0.19844 0.22436 0.26101 0.28021 Eigenvalues --- 0.29015 0.29733 0.30286 0.33123 0.33964 Eigenvalues --- 0.34041 0.34142 0.34165 0.34177 0.34222 Eigenvalues --- 0.34260 0.34312 0.34342 0.35327 0.35984 Eigenvalues --- 0.37442 0.44149 0.54051 0.58839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.44281197D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04020 -0.03560 -0.01043 0.00583 Iteration 1 RMS(Cart)= 0.00111535 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05867 -0.00002 0.00000 -0.00005 -0.00005 2.05863 R2 2.05998 -0.00003 -0.00001 -0.00006 -0.00007 2.05991 R3 2.05692 -0.00003 0.00000 -0.00005 -0.00006 2.05686 R4 2.86670 -0.00001 -0.00001 0.00001 0.00000 2.86670 R5 2.06868 -0.00003 -0.00001 -0.00006 -0.00008 2.06860 R6 2.88357 -0.00006 -0.00001 -0.00015 -0.00016 2.88341 R7 2.69079 0.00000 0.00002 0.00004 0.00006 2.69085 R8 2.06053 -0.00004 -0.00001 -0.00009 -0.00010 2.06044 R9 2.06258 -0.00002 -0.00001 -0.00003 -0.00004 2.06254 R10 2.86872 -0.00003 0.00001 -0.00006 -0.00006 2.86866 R11 2.06035 -0.00002 -0.00002 -0.00005 -0.00007 2.06028 R12 2.86069 -0.00001 -0.00002 0.00001 -0.00002 2.86068 R13 2.76303 -0.00001 0.00003 0.00000 0.00003 2.76306 R14 2.05954 -0.00003 0.00000 -0.00006 -0.00007 2.05948 R15 2.06043 -0.00003 -0.00001 -0.00006 -0.00007 2.06036 R16 2.05634 -0.00003 0.00000 -0.00006 -0.00006 2.05627 R17 2.69269 0.00003 0.00008 0.00010 0.00017 2.69287 R18 1.81841 -0.00011 0.00000 -0.00018 -0.00018 1.81823 R19 2.45501 -0.00001 0.00007 0.00006 0.00013 2.45514 A1 1.89268 0.00000 0.00001 0.00003 0.00003 1.89272 A2 1.88850 0.00000 0.00001 -0.00004 -0.00004 1.88846 A3 1.92486 -0.00001 0.00000 -0.00005 -0.00006 1.92480 A4 1.89755 0.00000 0.00000 0.00003 0.00003 1.89758 A5 1.93107 0.00001 0.00000 0.00010 0.00009 1.93117 A6 1.92815 -0.00001 -0.00001 -0.00006 -0.00006 1.92809 A7 1.91819 0.00001 0.00001 -0.00004 -0.00003 1.91815 A8 1.98459 -0.00006 0.00000 -0.00028 -0.00028 1.98430 A9 1.82590 0.00002 -0.00002 0.00004 0.00002 1.82592 A10 1.92221 0.00002 0.00002 0.00018 0.00020 1.92241 A11 1.88408 -0.00002 -0.00004 -0.00006 -0.00010 1.88398 A12 1.92441 0.00003 0.00002 0.00018 0.00019 1.92460 A13 1.89587 0.00003 0.00002 0.00022 0.00024 1.89611 A14 1.89103 0.00003 -0.00002 0.00011 0.00010 1.89112 A15 1.98992 -0.00008 -0.00001 -0.00038 -0.00039 1.98953 A16 1.87782 -0.00001 0.00001 0.00011 0.00011 1.87794 A17 1.89805 0.00002 -0.00001 0.00003 0.00002 1.89808 A18 1.90804 0.00001 0.00001 -0.00006 -0.00005 1.90799 A19 1.94745 0.00000 0.00001 -0.00009 -0.00007 1.94738 A20 2.00745 -0.00001 0.00002 -0.00004 -0.00002 2.00743 A21 1.82543 -0.00001 0.00002 -0.00002 0.00000 1.82543 A22 1.92952 0.00000 0.00001 0.00000 0.00001 1.92953 A23 1.83726 0.00000 -0.00003 0.00001 -0.00002 1.83724 A24 1.90551 0.00002 -0.00003 0.00015 0.00012 1.90563 A25 1.92370 0.00001 -0.00001 0.00009 0.00009 1.92379 A26 1.93293 0.00000 0.00000 0.00005 0.00005 1.93297 A27 1.91838 -0.00002 -0.00001 -0.00013 -0.00014 1.91824 A28 1.89479 0.00000 0.00001 0.00001 0.00002 1.89481 A29 1.88675 0.00000 0.00001 -0.00004 -0.00003 1.88672 A30 1.90648 0.00001 0.00000 0.00002 0.00002 1.90650 A31 1.89104 -0.00004 -0.00004 -0.00015 -0.00019 1.89084 A32 1.76435 -0.00004 -0.00005 -0.00021 -0.00027 1.76408 A33 1.95529 -0.00004 -0.00001 -0.00010 -0.00011 1.95518 D1 -1.02880 0.00001 0.00004 0.00130 0.00134 -1.02746 D2 1.13498 0.00000 0.00008 0.00129 0.00137 1.13635 D3 -3.04758 0.00001 0.00010 0.00137 0.00146 -3.04612 D4 -3.12281 0.00000 0.00004 0.00123 0.00127 -3.12154 D5 -0.95903 0.00000 0.00008 0.00122 0.00130 -0.95772 D6 1.14159 0.00001 0.00009 0.00130 0.00140 1.14299 D7 1.05813 0.00000 0.00005 0.00117 0.00122 1.05935 D8 -3.06128 0.00000 0.00008 0.00117 0.00125 -3.06003 D9 -0.96066 0.00001 0.00010 0.00124 0.00134 -0.95931 D10 3.07625 0.00002 -0.00025 0.00149 0.00125 3.07750 D11 1.04117 -0.00001 -0.00026 0.00119 0.00093 1.04210 D12 -1.08752 0.00001 -0.00025 0.00144 0.00119 -1.08633 D13 -1.04533 0.00001 -0.00022 0.00136 0.00115 -1.04418 D14 -3.08042 -0.00002 -0.00022 0.00106 0.00083 -3.07958 D15 1.07408 0.00000 -0.00022 0.00131 0.00109 1.07518 D16 1.03209 0.00002 -0.00024 0.00151 0.00127 1.03336 D17 -1.00300 -0.00001 -0.00025 0.00120 0.00095 -1.00204 D18 -3.13169 0.00001 -0.00024 0.00146 0.00121 -3.13047 D19 2.99284 0.00002 0.00005 0.00049 0.00054 2.99338 D20 0.95043 0.00001 0.00007 0.00055 0.00062 0.95105 D21 -1.15007 -0.00002 0.00006 0.00027 0.00032 -1.14974 D22 1.18004 0.00000 -0.00015 -0.00059 -0.00074 1.17930 D23 -1.03581 0.00000 -0.00019 -0.00048 -0.00067 -1.03647 D24 -3.12567 -0.00001 -0.00018 -0.00063 -0.00080 -3.12647 D25 -2.98494 -0.00001 -0.00014 -0.00054 -0.00068 -2.98562 D26 1.08240 0.00000 -0.00017 -0.00043 -0.00060 1.08180 D27 -1.00746 -0.00001 -0.00016 -0.00058 -0.00074 -1.00820 D28 -0.93925 0.00000 -0.00013 -0.00043 -0.00056 -0.93980 D29 3.12809 0.00001 -0.00016 -0.00032 -0.00048 3.12761 D30 1.03823 0.00000 -0.00015 -0.00047 -0.00062 1.03761 D31 1.21743 0.00000 0.00003 0.00055 0.00058 1.21801 D32 -0.87965 0.00000 0.00002 0.00045 0.00047 -0.87918 D33 -2.98787 0.00000 0.00003 0.00048 0.00051 -2.98736 D34 -1.00751 0.00001 -0.00001 0.00071 0.00069 -1.00681 D35 -3.10459 0.00000 -0.00002 0.00060 0.00058 -3.10400 D36 1.07038 0.00001 -0.00001 0.00063 0.00062 1.07100 D37 -3.02076 0.00000 0.00004 0.00061 0.00065 -3.02011 D38 1.16535 0.00000 0.00004 0.00050 0.00054 1.16589 D39 -0.94287 0.00000 0.00005 0.00053 0.00058 -0.94229 D40 -2.88097 0.00000 0.00005 0.00080 0.00085 -2.88013 D41 -0.82653 0.00000 0.00006 0.00069 0.00075 -0.82577 D42 1.24520 0.00001 0.00003 0.00077 0.00081 1.24601 D43 -1.94109 0.00000 -0.00061 0.00010 -0.00051 -1.94160 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005294 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-1.479706D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.526698 2.337353 0.566592 2 6 0 1.366548 1.881669 0.043381 3 1 0 1.317174 2.171412 -1.006305 4 1 0 2.287128 2.274278 0.471278 5 6 0 1.317491 0.372051 0.184490 6 1 0 1.347200 0.095594 1.243245 7 6 0 0.108875 -0.268024 -0.492063 8 1 0 0.189503 -1.351231 -0.397226 9 1 0 0.142616 -0.026500 -1.555918 10 6 0 -1.225407 0.174064 0.081233 11 1 0 -1.423780 1.225217 -0.129414 12 6 0 -1.417836 -0.118360 1.554007 13 1 0 -0.766666 0.518210 2.152740 14 1 0 -1.183541 -1.160030 1.774860 15 1 0 -2.447354 0.086112 1.840917 16 8 0 2.521945 -0.084912 -0.422200 17 8 0 2.655002 -1.479259 -0.160043 18 1 0 3.407843 -1.483650 0.439102 19 8 0 -2.221654 -0.567829 -0.690105 20 8 0 -3.416198 -0.079305 -0.540641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089379 0.000000 3 H 1.768161 1.090059 0.000000 4 H 1.764137 1.088442 1.770493 0.000000 5 C 2.152619 1.516992 2.157706 2.154278 0.000000 6 H 2.481243 2.151770 3.061111 2.495208 1.094656 7 C 2.843117 2.547473 2.770429 3.483692 1.525834 8 H 3.827309 3.468603 3.748550 4.277691 2.140198 9 H 3.200057 2.774324 2.551955 3.741929 2.137334 10 C 2.825821 3.104123 3.411283 4.111075 2.552683 11 H 2.350667 2.871710 3.029365 3.902845 2.888078 12 C 3.284315 3.746318 4.390733 4.541341 3.098079 13 H 2.738237 3.295303 4.129774 3.903428 2.870380 14 H 4.076336 4.330462 5.008688 5.053646 3.336420 15 H 3.941697 4.582685 5.160118 5.392523 4.123053 16 O 3.290302 2.327906 2.623671 2.533618 1.423937 17 O 4.429922 3.605181 3.979113 3.823995 2.309759 18 H 4.787203 3.955863 4.451918 3.921615 2.806782 19 O 4.191992 4.406045 4.486281 5.454859 3.764815 20 O 4.755273 5.202034 5.261879 6.252300 4.810129 6 7 8 9 10 6 H 0.000000 7 C 2.162628 0.000000 8 H 2.474815 1.090336 0.000000 9 H 3.049795 1.091449 1.760590 0.000000 10 C 2.823958 1.518031 2.134811 2.142890 0.000000 11 H 3.292199 2.170326 3.051637 2.460753 1.090251 12 C 2.790659 2.557274 2.812618 3.480673 1.513804 13 H 2.339704 2.894775 3.303240 3.857156 2.149423 14 H 2.874692 2.757708 2.576774 3.760008 2.156369 15 H 3.841346 3.478867 3.745431 4.273068 2.144149 16 O 2.046049 2.421015 2.654142 2.636273 3.789876 17 O 2.481880 2.839030 2.480188 3.220413 4.224839 18 H 2.717886 3.637032 3.327865 4.094521 4.933871 19 O 4.112747 2.358065 2.552092 2.575352 1.462147 20 O 5.089479 3.530455 3.826152 3.701179 2.291394 11 12 13 14 15 11 H 0.000000 12 C 2.153866 0.000000 13 H 2.477879 1.089828 0.000000 14 H 3.061597 1.090296 1.770047 0.000000 15 H 2.495489 1.088132 1.763137 1.776079 0.000000 16 O 4.167842 4.407764 4.220075 4.439997 5.463046 17 O 4.894037 4.623638 4.587664 4.310472 5.699848 18 H 5.568281 5.137529 4.936651 4.792680 6.221942 19 O 2.041075 2.425734 3.373164 2.739422 2.623862 20 O 2.416736 2.895259 3.825094 3.393268 2.576401 16 17 18 19 20 16 O 0.000000 17 O 1.425003 0.000000 18 H 1.866313 0.962166 0.000000 19 O 4.775637 4.989333 5.814212 0.000000 20 O 5.939326 6.242130 7.035596 1.299204 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.514645 2.417837 0.066377 2 6 0 1.358708 1.861712 -0.339860 3 1 0 1.318493 1.919685 -1.427633 4 1 0 2.275794 2.338119 0.001749 5 6 0 1.307637 0.417353 0.121100 6 1 0 1.328118 0.374275 1.214717 7 6 0 0.104528 -0.354440 -0.412785 8 1 0 0.183762 -1.392044 -0.087311 9 1 0 0.147520 -0.346493 -1.503358 10 6 0 -1.234386 0.198487 0.041087 11 1 0 -1.430385 1.179805 -0.391632 12 6 0 -1.439596 0.228254 1.540622 13 1 0 -0.793245 0.979211 1.994516 14 1 0 -1.207758 -0.741567 1.981581 15 1 0 -2.471427 0.488109 1.768289 16 8 0 2.517006 -0.157432 -0.363304 17 8 0 2.647067 -1.463016 0.192727 18 1 0 3.394739 -1.337902 0.785261 19 8 0 -2.224376 -0.692793 -0.561752 20 8 0 -3.419898 -0.185162 -0.530613 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9199572 0.7675585 0.7140141 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7414772070 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7291678363 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000024 -0.000143 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864809194 A.U. after 13 cycles NFock= 13 Conv=0.31D-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 0.000015254 -0.000000435 0.000003944 2 6 -0.000006541 0.000014401 -0.000007063 3 1 -0.000002835 0.000000426 0.000005156 4 1 -0.000003346 -0.000000476 -0.000000267 5 6 0.000003640 -0.000011375 -0.000000965 6 1 -0.000005730 0.000002712 -0.000002638 7 6 0.000018817 -0.000013933 -0.000008444 8 1 -0.000002481 0.000003728 -0.000000502 9 1 -0.000004293 -0.000000878 0.000005772 10 6 -0.000016224 0.000004864 -0.000013465 11 1 0.000000718 -0.000004062 0.000003016 12 6 0.000001817 -0.000010691 -0.000007754 13 1 -0.000002930 -0.000002960 -0.000002890 14 1 0.000000649 0.000004776 -0.000000570 15 1 0.000001089 0.000002087 0.000002307 16 8 -0.000011743 0.000013280 0.000007933 17 8 0.000015959 -0.000003184 0.000015680 18 1 -0.000014499 -0.000004384 -0.000014811 19 8 -0.000047820 0.000028064 0.000018775 20 8 0.000060498 -0.000021959 -0.000003211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060498 RMS 0.000013617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064219 RMS 0.000008569 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.54D-07 DEPred=-1.48D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 6.14D-03 DXMaxT set to 5.01D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00308 0.00352 0.00466 0.00548 Eigenvalues --- 0.00630 0.01178 0.03435 0.03798 0.04163 Eigenvalues --- 0.04815 0.04967 0.05416 0.05619 0.05629 Eigenvalues --- 0.05680 0.05769 0.07702 0.08011 0.08468 Eigenvalues --- 0.12283 0.15901 0.15950 0.16000 0.16004 Eigenvalues --- 0.16039 0.16123 0.16567 0.16767 0.17566 Eigenvalues --- 0.19189 0.20576 0.22449 0.25559 0.28147 Eigenvalues --- 0.28968 0.29815 0.30462 0.33359 0.33968 Eigenvalues --- 0.34049 0.34138 0.34152 0.34177 0.34186 Eigenvalues --- 0.34259 0.34314 0.34437 0.35053 0.35551 Eigenvalues --- 0.38195 0.44194 0.52554 0.62002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.23755781D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08407 -0.07216 -0.01036 -0.00349 0.00194 Iteration 1 RMS(Cart)= 0.00035850 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05863 -0.00001 0.00000 -0.00003 -0.00004 2.05859 R2 2.05991 0.00000 -0.00001 -0.00001 -0.00002 2.05989 R3 2.05686 0.00000 -0.00001 -0.00001 -0.00002 2.05684 R4 2.86670 0.00001 0.00000 0.00005 0.00005 2.86675 R5 2.06860 0.00000 -0.00001 -0.00001 -0.00002 2.06858 R6 2.88341 0.00000 -0.00002 -0.00001 -0.00003 2.88338 R7 2.69085 -0.00001 0.00001 -0.00004 -0.00003 2.69082 R8 2.06044 0.00000 -0.00001 -0.00001 -0.00002 2.06041 R9 2.06254 -0.00001 -0.00001 -0.00002 -0.00002 2.06252 R10 2.86866 0.00000 0.00000 0.00001 0.00000 2.86867 R11 2.06028 0.00000 -0.00001 -0.00001 -0.00002 2.06025 R12 2.86068 -0.00001 -0.00001 -0.00001 -0.00002 2.86065 R13 2.76306 -0.00002 0.00001 -0.00007 -0.00006 2.76300 R14 2.05948 0.00000 -0.00001 -0.00002 -0.00002 2.05945 R15 2.06036 -0.00001 -0.00001 -0.00002 -0.00002 2.06034 R16 2.05627 0.00000 -0.00001 0.00000 -0.00001 2.05627 R17 2.69287 0.00001 0.00004 0.00000 0.00004 2.69290 R18 1.81823 -0.00002 -0.00002 -0.00005 -0.00006 1.81817 R19 2.45514 -0.00006 0.00003 -0.00010 -0.00007 2.45507 A1 1.89272 0.00000 0.00000 0.00003 0.00004 1.89276 A2 1.88846 -0.00001 0.00000 -0.00008 -0.00008 1.88839 A3 1.92480 0.00000 -0.00001 0.00002 0.00001 1.92482 A4 1.89758 0.00000 0.00000 0.00000 0.00001 1.89759 A5 1.93117 0.00000 0.00001 0.00005 0.00006 1.93122 A6 1.92809 0.00000 -0.00001 -0.00003 -0.00004 1.92805 A7 1.91815 0.00000 0.00000 -0.00002 -0.00002 1.91814 A8 1.98430 0.00001 -0.00002 0.00005 0.00003 1.98433 A9 1.82592 0.00000 0.00000 -0.00001 -0.00001 1.82591 A10 1.92241 0.00000 0.00002 -0.00001 0.00001 1.92242 A11 1.88398 0.00000 -0.00002 0.00000 -0.00002 1.88396 A12 1.92460 0.00000 0.00002 -0.00002 0.00001 1.92461 A13 1.89611 0.00000 0.00003 0.00004 0.00007 1.89618 A14 1.89112 0.00001 0.00000 0.00006 0.00006 1.89118 A15 1.98953 -0.00001 -0.00004 -0.00009 -0.00013 1.98940 A16 1.87794 0.00000 0.00001 0.00002 0.00003 1.87797 A17 1.89808 0.00000 0.00000 -0.00002 -0.00002 1.89805 A18 1.90799 0.00000 0.00000 0.00000 0.00000 1.90799 A19 1.94738 0.00000 0.00000 0.00002 0.00002 1.94739 A20 2.00743 -0.00001 0.00000 -0.00006 -0.00006 2.00737 A21 1.82543 0.00001 0.00001 0.00005 0.00005 1.82548 A22 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A23 1.83724 0.00000 -0.00001 0.00004 0.00003 1.83727 A24 1.90563 -0.00001 0.00000 -0.00003 -0.00003 1.90560 A25 1.92379 0.00000 0.00001 -0.00002 -0.00001 1.92378 A26 1.93297 0.00000 0.00000 0.00002 0.00003 1.93300 A27 1.91824 0.00000 -0.00002 0.00001 -0.00001 1.91823 A28 1.89481 0.00000 0.00000 -0.00001 0.00000 1.89480 A29 1.88672 0.00000 0.00000 -0.00003 -0.00003 1.88670 A30 1.90650 0.00000 0.00000 0.00002 0.00002 1.90652 A31 1.89084 0.00000 -0.00003 -0.00003 -0.00005 1.89079 A32 1.76408 0.00001 -0.00004 0.00004 0.00000 1.76408 A33 1.95518 -0.00001 -0.00001 -0.00005 -0.00007 1.95511 D1 -1.02746 0.00001 0.00012 0.00103 0.00115 -1.02631 D2 1.13635 0.00001 0.00014 0.00104 0.00117 1.13753 D3 -3.04612 0.00001 0.00015 0.00104 0.00119 -3.04493 D4 -3.12154 0.00000 0.00012 0.00094 0.00106 -3.12048 D5 -0.95772 0.00000 0.00013 0.00095 0.00108 -0.95664 D6 1.14299 0.00000 0.00014 0.00095 0.00110 1.14408 D7 1.05935 0.00000 0.00012 0.00092 0.00104 1.06039 D8 -3.06003 0.00000 0.00013 0.00093 0.00106 -3.05896 D9 -0.95931 0.00000 0.00014 0.00094 0.00108 -0.95824 D10 3.07750 0.00000 0.00003 -0.00002 0.00001 3.07750 D11 1.04210 0.00000 0.00000 -0.00009 -0.00010 1.04200 D12 -1.08633 0.00000 0.00002 -0.00008 -0.00006 -1.08639 D13 -1.04418 0.00000 0.00003 -0.00002 0.00001 -1.04417 D14 -3.07958 0.00000 0.00000 -0.00009 -0.00009 -3.07967 D15 1.07518 0.00000 0.00002 -0.00007 -0.00005 1.07513 D16 1.03336 0.00000 0.00003 -0.00003 0.00000 1.03336 D17 -1.00204 0.00000 0.00000 -0.00010 -0.00010 -1.00215 D18 -3.13047 0.00000 0.00003 -0.00009 -0.00006 -3.13053 D19 2.99338 0.00000 0.00006 0.00023 0.00029 2.99366 D20 0.95105 0.00000 0.00007 0.00025 0.00032 0.95137 D21 -1.14974 0.00001 0.00004 0.00028 0.00032 -1.14943 D22 1.17930 0.00000 -0.00011 0.00006 -0.00005 1.17925 D23 -1.03647 0.00000 -0.00012 0.00010 -0.00002 -1.03649 D24 -3.12647 0.00000 -0.00012 0.00015 0.00002 -3.12645 D25 -2.98562 0.00000 -0.00010 0.00004 -0.00006 -2.98568 D26 1.08180 0.00000 -0.00011 0.00008 -0.00003 1.08177 D27 -1.00820 0.00000 -0.00011 0.00012 0.00001 -1.00819 D28 -0.93980 0.00000 -0.00009 0.00005 -0.00004 -0.93984 D29 3.12761 0.00000 -0.00009 0.00009 -0.00001 3.12760 D30 1.03761 0.00000 -0.00010 0.00013 0.00003 1.03764 D31 1.21801 0.00000 0.00006 0.00004 0.00010 1.21811 D32 -0.87918 0.00000 0.00005 0.00005 0.00010 -0.87908 D33 -2.98736 0.00000 0.00005 0.00000 0.00006 -2.98730 D34 -1.00681 0.00000 0.00005 0.00007 0.00012 -1.00669 D35 -3.10400 0.00000 0.00004 0.00008 0.00012 -3.10388 D36 1.07100 0.00000 0.00005 0.00003 0.00008 1.07108 D37 -3.02011 0.00000 0.00007 0.00004 0.00010 -3.02001 D38 1.16589 0.00000 0.00005 0.00004 0.00010 1.16598 D39 -0.94229 0.00000 0.00006 0.00000 0.00006 -0.94223 D40 -2.88013 -0.00001 0.00009 -0.00020 -0.00011 -2.88024 D41 -0.82577 0.00000 0.00008 -0.00014 -0.00006 -0.82583 D42 1.24601 0.00000 0.00008 -0.00013 -0.00005 1.24596 D43 -1.94160 0.00000 -0.00025 -0.00056 -0.00081 -1.94241 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-2.639409D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527193 2.337513 0.567426 2 6 0 1.366463 1.881734 0.043407 3 1 0 1.316171 2.171506 -1.006216 4 1 0 2.287456 2.274239 0.470487 5 6 0 1.317410 0.372097 0.184608 6 1 0 1.346963 0.095731 1.243381 7 6 0 0.108952 -0.268080 -0.492096 8 1 0 0.189542 -1.351270 -0.397190 9 1 0 0.142758 -0.026593 -1.555944 10 6 0 -1.225356 0.174049 0.081112 11 1 0 -1.423695 1.225195 -0.129534 12 6 0 -1.417791 -0.118371 1.553873 13 1 0 -0.766696 0.518265 2.152595 14 1 0 -1.183419 -1.160000 1.774770 15 1 0 -2.447321 0.086055 1.840758 16 8 0 2.521981 -0.084858 -0.421821 17 8 0 2.654775 -1.479283 -0.159838 18 1 0 3.407886 -1.483937 0.438912 19 8 0 -2.221603 -0.567837 -0.690172 20 8 0 -3.416083 -0.079294 -0.540592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089360 0.000000 3 H 1.768160 1.090048 0.000000 4 H 1.764065 1.088433 1.770480 0.000000 5 C 2.152638 1.517019 2.157761 2.154265 0.000000 6 H 2.480831 2.151772 3.061123 2.495554 1.094647 7 C 2.843699 2.547507 2.770068 3.483652 1.525820 8 H 3.827743 3.468657 3.748354 4.277666 2.140227 9 H 3.200857 2.774363 2.551615 3.741655 2.137355 10 C 2.826395 3.104051 3.410495 4.111236 2.552566 11 H 2.351375 2.871573 3.028356 3.902968 2.887926 12 C 3.284419 3.746198 4.390004 4.541714 3.097866 13 H 2.737987 3.295161 4.129119 3.903943 2.870163 14 H 4.076331 4.330319 5.008070 5.053922 3.336178 15 H 3.941849 4.582563 5.159286 5.392949 4.122845 16 O 3.290238 2.327905 2.624247 2.533092 1.423922 17 O 4.429835 3.605202 3.979507 3.823762 2.309717 18 H 4.787315 3.956207 4.452632 3.921766 2.807067 19 O 4.192671 4.405990 4.485501 5.454918 3.764748 20 O 4.755848 5.201868 5.260906 6.252340 4.809951 6 7 8 9 10 6 H 0.000000 7 C 2.162616 0.000000 8 H 2.474856 1.090323 0.000000 9 H 3.049802 1.091436 1.760588 0.000000 10 C 2.823797 1.518033 2.134786 2.142883 0.000000 11 H 3.291979 2.170329 3.051614 2.460771 1.090238 12 C 2.790360 2.557214 2.812510 3.480618 1.513792 13 H 2.339393 2.894734 3.303175 3.857103 2.149394 14 H 2.874382 2.757612 2.576630 3.759922 2.156368 15 H 3.841035 3.478814 3.745312 4.273029 2.144130 16 O 2.046015 2.420995 2.654181 2.636349 3.789790 17 O 2.481947 2.838771 2.479939 3.220195 4.224569 18 H 2.718441 3.637039 3.327823 4.094431 4.933951 19 O 4.112616 2.358087 2.552102 2.575404 1.462115 20 O 5.089185 3.530420 3.826097 3.701225 2.291284 11 12 13 14 15 11 H 0.000000 12 C 2.153848 0.000000 13 H 2.477804 1.089816 0.000000 14 H 3.061579 1.090284 1.770024 0.000000 15 H 2.495496 1.088129 1.763108 1.776079 0.000000 16 O 4.167736 4.407527 4.219807 4.439700 5.462823 17 O 4.893775 4.623276 4.587374 4.310033 5.699478 18 H 5.568366 5.137613 4.936867 4.792654 6.222017 19 O 2.041063 2.425669 3.373084 2.739420 2.623762 20 O 2.416666 2.895079 3.824865 3.393172 2.576173 16 17 18 19 20 16 O 0.000000 17 O 1.425023 0.000000 18 H 1.866310 0.962133 0.000000 19 O 4.775653 4.989093 5.814225 0.000000 20 O 5.939254 6.241815 7.035553 1.299166 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.515185 2.418140 0.067374 2 6 0 1.358643 1.861780 -0.339744 3 1 0 1.317456 1.919922 -1.427461 4 1 0 2.276175 2.337854 0.001102 5 6 0 1.307572 0.417370 0.121144 6 1 0 1.327951 0.374257 1.214751 7 6 0 0.104579 -0.354471 -0.412893 8 1 0 0.183772 -1.392083 -0.087481 9 1 0 0.147582 -0.346432 -1.503452 10 6 0 -1.234326 0.198450 0.041015 11 1 0 -1.430294 1.179816 -0.391576 12 6 0 -1.439465 0.228048 1.540551 13 1 0 -0.793152 0.979003 1.994474 14 1 0 -1.207547 -0.741779 1.981421 15 1 0 -2.471292 0.487846 1.768285 16 8 0 2.517020 -0.157318 -0.363133 17 8 0 2.646823 -1.463082 0.192584 18 1 0 3.394800 -1.338393 0.784768 19 8 0 -2.224364 -0.692723 -0.561825 20 8 0 -3.419812 -0.185030 -0.530457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9200180 0.7676174 0.7140521 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7504775683 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7381679551 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000051 -0.000007 0.000005 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864809223 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 -0.000002460 0.000000623 0.000004362 2 6 -0.000004924 -0.000001149 -0.000004427 3 1 -0.000000670 0.000001680 -0.000000972 4 1 0.000003427 -0.000000529 0.000002857 5 6 0.000017462 -0.000002303 -0.000006565 6 1 -0.000005665 0.000000466 0.000002396 7 6 -0.000000090 0.000001434 0.000003562 8 1 0.000002194 -0.000001781 0.000000532 9 1 0.000000454 0.000000948 -0.000001454 10 6 0.000000539 -0.000007806 -0.000006976 11 1 -0.000000176 0.000004352 -0.000000089 12 6 -0.000003834 -0.000000114 -0.000000781 13 1 0.000001368 0.000000494 0.000002884 14 1 0.000001034 -0.000003032 -0.000000654 15 1 -0.000001558 0.000000500 0.000003284 16 8 -0.000004350 0.000002461 0.000001086 17 8 -0.000004919 -0.000002074 -0.000007243 18 1 0.000008274 0.000000822 0.000005837 19 8 -0.000023899 0.000019018 0.000009462 20 8 0.000017794 -0.000014010 -0.000007099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023899 RMS 0.000006439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022402 RMS 0.000003844 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.94D-08 DEPred=-2.64D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.49D-03 DXMaxT set to 5.01D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00302 0.00367 0.00465 0.00563 Eigenvalues --- 0.00631 0.01198 0.03445 0.03798 0.04234 Eigenvalues --- 0.04820 0.05011 0.05419 0.05585 0.05624 Eigenvalues --- 0.05668 0.05775 0.07711 0.08022 0.08537 Eigenvalues --- 0.12293 0.15887 0.15923 0.16000 0.16041 Eigenvalues --- 0.16048 0.16144 0.16387 0.16786 0.17584 Eigenvalues --- 0.19223 0.20859 0.22389 0.26628 0.28034 Eigenvalues --- 0.28949 0.30124 0.30493 0.33199 0.33930 Eigenvalues --- 0.34045 0.34142 0.34167 0.34174 0.34249 Eigenvalues --- 0.34263 0.34315 0.34592 0.35253 0.36596 Eigenvalues --- 0.38551 0.44439 0.53877 0.59086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.49458460D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00836 0.02932 -0.05310 0.01296 0.00247 Iteration 1 RMS(Cart)= 0.00020425 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 2.05859 0.00000 0.00000 0.00001 0.00001 2.05860 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05989 R3 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R4 2.86675 0.00000 0.00000 0.00000 0.00000 2.86675 R5 2.06858 0.00000 0.00000 0.00001 0.00000 2.06859 R6 2.88338 0.00000 -0.00001 0.00001 0.00000 2.88338 R7 2.69082 0.00000 -0.00001 -0.00001 -0.00001 2.69081 R8 2.06041 0.00000 0.00000 0.00001 0.00000 2.06041 R9 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R10 2.86867 0.00001 -0.00001 0.00003 0.00003 2.86869 R11 2.06025 0.00000 0.00000 0.00001 0.00001 2.06026 R12 2.86065 0.00001 0.00000 0.00001 0.00001 2.86066 R13 2.76300 0.00000 -0.00001 -0.00001 -0.00001 2.76299 R14 2.05945 0.00000 0.00000 0.00001 0.00000 2.05946 R15 2.06034 0.00000 0.00000 0.00001 0.00000 2.06034 R16 2.05627 0.00000 0.00000 0.00001 0.00001 2.05627 R17 2.69290 0.00000 -0.00001 0.00001 0.00000 2.69290 R18 1.81817 0.00001 -0.00001 0.00002 0.00001 1.81818 R19 2.45507 -0.00002 -0.00002 -0.00002 -0.00004 2.45502 A1 1.89276 0.00000 0.00000 0.00002 0.00002 1.89277 A2 1.88839 0.00000 0.00000 -0.00001 -0.00001 1.88837 A3 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92480 A4 1.89759 0.00000 0.00000 0.00001 0.00001 1.89760 A5 1.93122 0.00000 0.00000 0.00003 0.00003 1.93125 A6 1.92805 0.00000 0.00000 -0.00003 -0.00003 1.92801 A7 1.91814 0.00000 -0.00001 -0.00002 -0.00003 1.91811 A8 1.98433 0.00000 -0.00001 -0.00001 -0.00002 1.98431 A9 1.82591 0.00000 0.00001 0.00000 0.00001 1.82592 A10 1.92242 0.00000 0.00000 -0.00003 -0.00003 1.92239 A11 1.88396 0.00000 0.00000 0.00004 0.00004 1.88400 A12 1.92461 0.00000 0.00000 0.00003 0.00003 1.92464 A13 1.89618 0.00000 0.00000 0.00001 0.00001 1.89619 A14 1.89118 0.00000 0.00001 -0.00003 -0.00002 1.89116 A15 1.98940 0.00000 -0.00001 0.00001 0.00000 1.98940 A16 1.87797 0.00000 0.00000 0.00000 0.00001 1.87797 A17 1.89805 0.00000 0.00000 0.00002 0.00002 1.89808 A18 1.90799 0.00000 -0.00001 -0.00001 -0.00002 1.90797 A19 1.94739 0.00000 0.00000 -0.00001 -0.00001 1.94738 A20 2.00737 0.00000 -0.00001 0.00001 0.00000 2.00737 A21 1.82548 0.00000 0.00000 0.00002 0.00002 1.82550 A22 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A23 1.83727 0.00000 0.00000 0.00000 0.00000 1.83728 A24 1.90560 0.00000 0.00001 -0.00002 -0.00001 1.90559 A25 1.92378 0.00000 0.00001 0.00000 0.00000 1.92378 A26 1.93300 0.00000 0.00000 -0.00001 -0.00001 1.93299 A27 1.91823 0.00000 0.00000 0.00002 0.00002 1.91825 A28 1.89480 0.00000 0.00000 0.00000 -0.00001 1.89479 A29 1.88670 0.00000 -0.00001 -0.00001 -0.00001 1.88668 A30 1.90652 0.00000 0.00000 0.00000 0.00000 1.90653 A31 1.89079 0.00001 0.00000 0.00000 0.00001 1.89080 A32 1.76408 0.00000 0.00000 -0.00002 -0.00002 1.76406 A33 1.95511 0.00002 0.00000 0.00006 0.00006 1.95517 D1 -1.02631 0.00000 0.00001 0.00032 0.00033 -1.02598 D2 1.13753 0.00000 0.00000 0.00026 0.00026 1.13779 D3 -3.04493 0.00000 0.00000 0.00029 0.00029 -3.04464 D4 -3.12048 0.00000 0.00001 0.00029 0.00030 -3.12018 D5 -0.95664 0.00000 0.00000 0.00023 0.00023 -0.95642 D6 1.14408 0.00000 0.00000 0.00026 0.00026 1.14434 D7 1.06039 0.00000 0.00000 0.00029 0.00029 1.06067 D8 -3.05896 0.00000 -0.00001 0.00022 0.00022 -3.05875 D9 -0.95824 0.00000 0.00000 0.00025 0.00025 -0.95799 D10 3.07750 0.00000 0.00009 0.00014 0.00023 3.07773 D11 1.04200 0.00000 0.00007 0.00015 0.00023 1.04223 D12 -1.08639 0.00000 0.00008 0.00018 0.00026 -1.08612 D13 -1.04417 0.00000 0.00007 0.00009 0.00016 -1.04401 D14 -3.07967 0.00000 0.00006 0.00010 0.00016 -3.07952 D15 1.07513 0.00000 0.00007 0.00012 0.00019 1.07532 D16 1.03336 0.00000 0.00008 0.00013 0.00021 1.03357 D17 -1.00215 0.00000 0.00007 0.00015 0.00021 -1.00194 D18 -3.13053 0.00000 0.00008 0.00017 0.00025 -3.13028 D19 2.99366 0.00000 -0.00002 0.00000 -0.00003 2.99364 D20 0.95137 0.00000 -0.00002 0.00000 -0.00002 0.95135 D21 -1.14943 0.00000 -0.00003 0.00000 -0.00003 -1.14946 D22 1.17925 0.00000 -0.00003 -0.00015 -0.00018 1.17907 D23 -1.03649 0.00000 -0.00002 -0.00015 -0.00017 -1.03666 D24 -3.12645 0.00000 -0.00003 -0.00014 -0.00017 -3.12662 D25 -2.98568 0.00000 -0.00003 -0.00012 -0.00015 -2.98583 D26 1.08177 0.00000 -0.00002 -0.00011 -0.00014 1.08163 D27 -1.00819 0.00000 -0.00003 -0.00011 -0.00014 -1.00833 D28 -0.93984 0.00000 -0.00003 -0.00011 -0.00014 -0.93999 D29 3.12760 0.00000 -0.00002 -0.00011 -0.00013 3.12747 D30 1.03764 0.00000 -0.00003 -0.00010 -0.00013 1.03751 D31 1.21811 0.00000 -0.00001 -0.00005 -0.00006 1.21806 D32 -0.87908 0.00000 -0.00001 -0.00004 -0.00005 -0.87913 D33 -2.98730 0.00000 -0.00001 -0.00005 -0.00006 -2.98736 D34 -1.00669 0.00000 0.00000 -0.00004 -0.00004 -1.00673 D35 -3.10388 0.00000 0.00000 -0.00003 -0.00003 -3.10391 D36 1.07108 0.00000 0.00000 -0.00004 -0.00004 1.07104 D37 -3.02001 0.00000 -0.00001 -0.00003 -0.00004 -3.02004 D38 1.16598 0.00000 -0.00001 -0.00002 -0.00002 1.16596 D39 -0.94223 0.00000 -0.00001 -0.00003 -0.00004 -0.94227 D40 -2.88024 0.00000 0.00002 -0.00005 -0.00003 -2.88028 D41 -0.82583 0.00000 0.00001 -0.00005 -0.00004 -0.82587 D42 1.24596 0.00000 0.00002 -0.00006 -0.00004 1.24591 D43 -1.94241 0.00000 0.00000 -0.00001 -0.00001 -1.94241 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-3.963295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5258 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4239 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(7,10) 1.518 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5138 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4621 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.425 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4469 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1966 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2838 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7237 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.651 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4689 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9011 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6939 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.617 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1465 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9429 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2719 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6432 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3566 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.9843 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5996 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.7505 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.3197 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.5773 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.014 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.5922 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5541 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.268 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1827 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.2244 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.7528 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.9066 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5641 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0997 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.2358 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3341 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0746 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0198 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.8032 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.1755 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.4617 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.7903 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.8117 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.5512 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.7556 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.2657 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.9029 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.328 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.7022 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.2453 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -59.8264 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -176.4522 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.6003 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 59.2069 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -57.4189 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.3663 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.5244 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.5097 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.8574 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 67.566 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -59.3867 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -179.1323 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -171.0667 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 61.9806 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -57.765 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -53.849 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 179.1983 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 59.4526 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 69.7927 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -50.3677 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -171.1597 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -57.679 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -177.8394 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 61.3686 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.0336 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.8059 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -53.986 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -165.0257 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.3168 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 71.3881 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) -111.2917 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527193 2.337513 0.567426 2 6 0 1.366463 1.881734 0.043407 3 1 0 1.316171 2.171506 -1.006216 4 1 0 2.287456 2.274239 0.470487 5 6 0 1.317410 0.372097 0.184608 6 1 0 1.346963 0.095731 1.243381 7 6 0 0.108952 -0.268080 -0.492096 8 1 0 0.189542 -1.351270 -0.397190 9 1 0 0.142758 -0.026593 -1.555944 10 6 0 -1.225356 0.174049 0.081112 11 1 0 -1.423695 1.225195 -0.129534 12 6 0 -1.417791 -0.118371 1.553873 13 1 0 -0.766696 0.518265 2.152595 14 1 0 -1.183419 -1.160000 1.774770 15 1 0 -2.447321 0.086055 1.840758 16 8 0 2.521981 -0.084858 -0.421821 17 8 0 2.654775 -1.479283 -0.159838 18 1 0 3.407886 -1.483937 0.438912 19 8 0 -2.221603 -0.567837 -0.690172 20 8 0 -3.416083 -0.079294 -0.540592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089360 0.000000 3 H 1.768160 1.090048 0.000000 4 H 1.764065 1.088433 1.770480 0.000000 5 C 2.152638 1.517019 2.157761 2.154265 0.000000 6 H 2.480831 2.151772 3.061123 2.495554 1.094647 7 C 2.843699 2.547507 2.770068 3.483652 1.525820 8 H 3.827743 3.468657 3.748354 4.277666 2.140227 9 H 3.200857 2.774363 2.551615 3.741655 2.137355 10 C 2.826395 3.104051 3.410495 4.111236 2.552566 11 H 2.351375 2.871573 3.028356 3.902968 2.887926 12 C 3.284419 3.746198 4.390004 4.541714 3.097866 13 H 2.737987 3.295161 4.129119 3.903943 2.870163 14 H 4.076331 4.330319 5.008070 5.053922 3.336178 15 H 3.941849 4.582563 5.159286 5.392949 4.122845 16 O 3.290238 2.327905 2.624247 2.533092 1.423922 17 O 4.429835 3.605202 3.979507 3.823762 2.309717 18 H 4.787315 3.956207 4.452632 3.921766 2.807067 19 O 4.192671 4.405990 4.485501 5.454918 3.764748 20 O 4.755848 5.201868 5.260906 6.252340 4.809951 6 7 8 9 10 6 H 0.000000 7 C 2.162616 0.000000 8 H 2.474856 1.090323 0.000000 9 H 3.049802 1.091436 1.760588 0.000000 10 C 2.823797 1.518033 2.134786 2.142883 0.000000 11 H 3.291979 2.170329 3.051614 2.460771 1.090238 12 C 2.790360 2.557214 2.812510 3.480618 1.513792 13 H 2.339393 2.894734 3.303175 3.857103 2.149394 14 H 2.874382 2.757612 2.576630 3.759922 2.156368 15 H 3.841035 3.478814 3.745312 4.273029 2.144130 16 O 2.046015 2.420995 2.654181 2.636349 3.789790 17 O 2.481947 2.838771 2.479939 3.220195 4.224569 18 H 2.718441 3.637039 3.327823 4.094431 4.933951 19 O 4.112616 2.358087 2.552102 2.575404 1.462115 20 O 5.089185 3.530420 3.826097 3.701225 2.291284 11 12 13 14 15 11 H 0.000000 12 C 2.153848 0.000000 13 H 2.477804 1.089816 0.000000 14 H 3.061579 1.090284 1.770024 0.000000 15 H 2.495496 1.088129 1.763108 1.776079 0.000000 16 O 4.167736 4.407527 4.219807 4.439700 5.462823 17 O 4.893775 4.623276 4.587374 4.310033 5.699478 18 H 5.568366 5.137613 4.936867 4.792654 6.222017 19 O 2.041063 2.425669 3.373084 2.739420 2.623762 20 O 2.416666 2.895079 3.824865 3.393172 2.576173 16 17 18 19 20 16 O 0.000000 17 O 1.425023 0.000000 18 H 1.866310 0.962133 0.000000 19 O 4.775653 4.989093 5.814225 0.000000 20 O 5.939254 6.241815 7.035553 1.299166 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.515185 2.418140 0.067374 2 6 0 1.358643 1.861780 -0.339744 3 1 0 1.317456 1.919922 -1.427461 4 1 0 2.276175 2.337854 0.001102 5 6 0 1.307572 0.417370 0.121144 6 1 0 1.327951 0.374257 1.214751 7 6 0 0.104579 -0.354471 -0.412893 8 1 0 0.183772 -1.392083 -0.087481 9 1 0 0.147582 -0.346432 -1.503452 10 6 0 -1.234326 0.198450 0.041015 11 1 0 -1.430294 1.179816 -0.391576 12 6 0 -1.439465 0.228048 1.540551 13 1 0 -0.793152 0.979003 1.994474 14 1 0 -1.207547 -0.741779 1.981421 15 1 0 -2.471292 0.487846 1.768285 16 8 0 2.517020 -0.157318 -0.363133 17 8 0 2.646823 -1.463082 0.192584 18 1 0 3.394800 -1.338393 0.784768 19 8 0 -2.224364 -0.692723 -0.561825 20 8 0 -3.419812 -0.185030 -0.530457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9200180 0.7676174 0.7140521 ********************************************************************** 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 -- -19.37141 -19.32157 -19.32032 -19.31864 -10.36065 Alpha occ. eigenvalues -- -10.35759 -10.29622 -10.29382 -10.29296 -1.30698 Alpha occ. eigenvalues -- -1.24573 -1.03256 -0.99367 -0.89334 -0.85021 Alpha occ. eigenvalues -- -0.80948 -0.72861 -0.68620 -0.63730 -0.62617 Alpha occ. eigenvalues -- -0.60907 -0.59637 -0.56360 -0.56134 -0.53670 Alpha occ. eigenvalues -- -0.52124 -0.50386 -0.49461 -0.49007 -0.46356 Alpha occ. eigenvalues -- -0.46122 -0.44393 -0.42822 -0.40139 -0.37045 Alpha occ. eigenvalues -- -0.36391 -0.36029 Alpha virt. eigenvalues -- 0.02476 0.03286 0.03797 0.04344 0.05269 Alpha virt. eigenvalues -- 0.05653 0.05822 0.05973 0.06736 0.08098 Alpha virt. eigenvalues -- 0.08599 0.09307 0.10212 0.11122 0.11434 Alpha virt. eigenvalues -- 0.11504 0.11839 0.12521 0.12703 0.13010 Alpha virt. eigenvalues -- 0.13124 0.13572 0.14295 0.14448 0.14923 Alpha virt. eigenvalues -- 0.15318 0.15934 0.16237 0.17366 0.17711 Alpha virt. eigenvalues -- 0.18167 0.18653 0.19365 0.19851 0.20307 Alpha virt. eigenvalues -- 0.20577 0.21140 0.22115 0.22162 0.23143 Alpha virt. eigenvalues -- 0.23296 0.24236 0.24424 0.25185 0.25734 Alpha virt. eigenvalues -- 0.25792 0.26343 0.27088 0.27767 0.28123 Alpha virt. eigenvalues -- 0.28471 0.28883 0.29445 0.30080 0.30292 Alpha virt. eigenvalues -- 0.30821 0.31682 0.32073 0.32312 0.32581 Alpha virt. eigenvalues -- 0.33365 0.33452 0.33701 0.35159 0.35311 Alpha virt. eigenvalues -- 0.35914 0.36241 0.36413 0.37111 0.37546 Alpha virt. eigenvalues -- 0.38489 0.39107 0.39282 0.39737 0.40234 Alpha virt. eigenvalues -- 0.40726 0.40924 0.41128 0.41584 0.41792 Alpha virt. eigenvalues -- 0.42300 0.42492 0.43604 0.43971 0.44808 Alpha virt. eigenvalues -- 0.45392 0.45650 0.45928 0.46646 0.47643 Alpha virt. eigenvalues -- 0.47861 0.48420 0.48712 0.49693 0.50034 Alpha virt. eigenvalues -- 0.50749 0.51435 0.52819 0.53145 0.53396 Alpha virt. eigenvalues -- 0.54100 0.54207 0.54584 0.55123 0.55688 Alpha virt. eigenvalues -- 0.56256 0.57074 0.57559 0.57669 0.58756 Alpha virt. eigenvalues -- 0.59630 0.60157 0.60785 0.61176 0.61245 Alpha virt. eigenvalues -- 0.62495 0.63448 0.64010 0.64803 0.65281 Alpha virt. eigenvalues -- 0.66734 0.67510 0.67918 0.68378 0.69015 Alpha virt. eigenvalues -- 0.69557 0.70477 0.71327 0.71879 0.73355 Alpha virt. eigenvalues -- 0.73922 0.74707 0.75222 0.75718 0.76394 Alpha virt. eigenvalues -- 0.77678 0.78073 0.78894 0.79342 0.79815 Alpha virt. eigenvalues -- 0.80604 0.81196 0.81413 0.81927 0.82477 Alpha virt. eigenvalues -- 0.82854 0.83974 0.84743 0.84906 0.85983 Alpha virt. eigenvalues -- 0.86088 0.87274 0.87488 0.88414 0.88872 Alpha virt. eigenvalues -- 0.89571 0.89700 0.90185 0.90851 0.92250 Alpha virt. eigenvalues -- 0.92706 0.93252 0.93665 0.94714 0.94817 Alpha virt. eigenvalues -- 0.95066 0.95891 0.96318 0.96621 0.97475 Alpha virt. eigenvalues -- 0.98091 0.98604 0.99135 0.99325 1.00390 Alpha virt. eigenvalues -- 1.01064 1.02055 1.02189 1.03354 1.03815 Alpha virt. eigenvalues -- 1.04228 1.05230 1.06107 1.06577 1.07466 Alpha virt. eigenvalues -- 1.08247 1.08586 1.09279 1.10263 1.11289 Alpha virt. eigenvalues -- 1.11945 1.12833 1.13052 1.13989 1.14696 Alpha virt. eigenvalues -- 1.15355 1.15753 1.15921 1.17383 1.17981 Alpha virt. eigenvalues -- 1.18962 1.19460 1.20963 1.21807 1.22246 Alpha virt. eigenvalues -- 1.23436 1.24036 1.24657 1.25718 1.26192 Alpha virt. eigenvalues -- 1.27063 1.28064 1.28769 1.29222 1.30063 Alpha virt. eigenvalues -- 1.31070 1.31725 1.33078 1.35107 1.35300 Alpha virt. eigenvalues -- 1.36446 1.37226 1.38008 1.38314 1.38932 Alpha virt. eigenvalues -- 1.40462 1.40673 1.41296 1.42203 1.42621 Alpha virt. eigenvalues -- 1.43561 1.44693 1.45807 1.46652 1.47074 Alpha virt. eigenvalues -- 1.47604 1.48006 1.49377 1.50327 1.50867 Alpha virt. eigenvalues -- 1.51856 1.52113 1.53403 1.53813 1.53926 Alpha virt. eigenvalues -- 1.55798 1.56085 1.57350 1.58253 1.59101 Alpha virt. eigenvalues -- 1.59461 1.60337 1.61158 1.61791 1.62249 Alpha virt. eigenvalues -- 1.62877 1.63311 1.63825 1.64199 1.65032 Alpha virt. eigenvalues -- 1.65789 1.65913 1.66842 1.68446 1.70148 Alpha virt. eigenvalues -- 1.71275 1.71730 1.72295 1.73600 1.74469 Alpha virt. eigenvalues -- 1.75029 1.75846 1.77032 1.77685 1.78458 Alpha virt. eigenvalues -- 1.78831 1.79413 1.79666 1.80765 1.81184 Alpha virt. eigenvalues -- 1.81851 1.82881 1.83930 1.85167 1.85551 Alpha virt. eigenvalues -- 1.85898 1.86358 1.86666 1.88021 1.90042 Alpha virt. eigenvalues -- 1.90243 1.90968 1.91649 1.92680 1.93459 Alpha virt. eigenvalues -- 1.94492 1.95675 1.95808 1.98146 1.98781 Alpha virt. eigenvalues -- 2.00456 2.01754 2.03939 2.04711 2.06017 Alpha virt. eigenvalues -- 2.06544 2.07388 2.08502 2.09571 2.10310 Alpha virt. eigenvalues -- 2.10416 2.11845 2.12298 2.13050 2.14348 Alpha virt. eigenvalues -- 2.14845 2.16164 2.17166 2.18474 2.18743 Alpha virt. eigenvalues -- 2.19983 2.20838 2.23111 2.24161 2.24487 Alpha virt. eigenvalues -- 2.25264 2.27021 2.27434 2.28586 2.29577 Alpha virt. eigenvalues -- 2.30342 2.32044 2.33664 2.33946 2.36617 Alpha virt. eigenvalues -- 2.37555 2.38426 2.39197 2.40812 2.41224 Alpha virt. eigenvalues -- 2.42245 2.43133 2.44336 2.46734 2.47575 Alpha virt. eigenvalues -- 2.49768 2.51538 2.51738 2.54152 2.55099 Alpha virt. eigenvalues -- 2.56780 2.57717 2.58743 2.59617 2.63101 Alpha virt. eigenvalues -- 2.65957 2.67707 2.68737 2.70987 2.71651 Alpha virt. eigenvalues -- 2.72774 2.73688 2.76176 2.77334 2.79454 Alpha virt. eigenvalues -- 2.82332 2.83928 2.86334 2.89318 2.89936 Alpha virt. eigenvalues -- 2.91581 2.94410 2.95883 2.96361 2.98886 Alpha virt. eigenvalues -- 2.99261 3.03821 3.04959 3.07938 3.10813 Alpha virt. eigenvalues -- 3.12960 3.14669 3.16472 3.19653 3.20823 Alpha virt. eigenvalues -- 3.22541 3.22886 3.24383 3.25075 3.27452 Alpha virt. eigenvalues -- 3.28047 3.30819 3.32806 3.33700 3.34970 Alpha virt. eigenvalues -- 3.35886 3.37431 3.40684 3.41837 3.42790 Alpha virt. eigenvalues -- 3.43953 3.45413 3.46207 3.46677 3.49171 Alpha virt. eigenvalues -- 3.50370 3.51323 3.52314 3.52868 3.53397 Alpha virt. eigenvalues -- 3.55610 3.57556 3.58565 3.60047 3.61620 Alpha virt. eigenvalues -- 3.63167 3.65097 3.66383 3.68212 3.69221 Alpha virt. eigenvalues -- 3.70050 3.70297 3.72308 3.74739 3.75464 Alpha virt. eigenvalues -- 3.76451 3.76750 3.77923 3.78928 3.79665 Alpha virt. eigenvalues -- 3.81037 3.82615 3.82907 3.84469 3.85542 Alpha virt. eigenvalues -- 3.88962 3.89922 3.90274 3.93220 3.94430 Alpha virt. eigenvalues -- 3.95339 3.95855 3.96633 3.98548 3.98996 Alpha virt. eigenvalues -- 4.00898 4.03159 4.04156 4.04999 4.05480 Alpha virt. eigenvalues -- 4.07147 4.07360 4.09538 4.10755 4.12260 Alpha virt. eigenvalues -- 4.13239 4.15119 4.16156 4.17615 4.19084 Alpha virt. eigenvalues -- 4.19923 4.23548 4.25160 4.25758 4.27554 Alpha virt. eigenvalues -- 4.28441 4.29879 4.32271 4.34686 4.35436 Alpha virt. eigenvalues -- 4.36571 4.37830 4.39680 4.42743 4.43555 Alpha virt. eigenvalues -- 4.44785 4.45390 4.47271 4.49078 4.50007 Alpha virt. eigenvalues -- 4.52231 4.53578 4.55443 4.56108 4.57916 Alpha virt. eigenvalues -- 4.59671 4.60873 4.62093 4.62517 4.64371 Alpha virt. eigenvalues -- 4.66659 4.67263 4.69721 4.70931 4.72610 Alpha virt. eigenvalues -- 4.72826 4.73228 4.74908 4.76967 4.77588 Alpha virt. eigenvalues -- 4.82160 4.83561 4.84637 4.86808 4.90572 Alpha virt. eigenvalues -- 4.91221 4.92580 4.94781 4.95443 4.97022 Alpha virt. eigenvalues -- 4.98263 4.99729 5.01822 5.03126 5.03241 Alpha virt. eigenvalues -- 5.05132 5.08099 5.10346 5.11382 5.12943 Alpha virt. eigenvalues -- 5.14363 5.18048 5.18337 5.19487 5.21205 Alpha virt. eigenvalues -- 5.22381 5.23321 5.23825 5.25199 5.27256 Alpha virt. eigenvalues -- 5.28886 5.30333 5.31473 5.33226 5.35956 Alpha virt. eigenvalues -- 5.36791 5.39852 5.41452 5.42593 5.47492 Alpha virt. eigenvalues -- 5.52336 5.54291 5.54942 5.55912 5.59665 Alpha virt. eigenvalues -- 5.62923 5.64045 5.68082 5.68898 5.72098 Alpha virt. eigenvalues -- 5.75285 5.82426 5.84109 5.85020 5.87799 Alpha virt. eigenvalues -- 5.91894 5.92415 5.93648 5.96112 5.98684 Alpha virt. eigenvalues -- 5.99956 6.03857 6.05400 6.07971 6.09975 Alpha virt. eigenvalues -- 6.15648 6.19674 6.24020 6.26283 6.27163 Alpha virt. eigenvalues -- 6.29071 6.29984 6.35436 6.41590 6.41928 Alpha virt. eigenvalues -- 6.42927 6.46596 6.50012 6.51412 6.55782 Alpha virt. eigenvalues -- 6.57399 6.59059 6.60127 6.62422 6.64086 Alpha virt. eigenvalues -- 6.64937 6.67146 6.70904 6.73242 6.75492 Alpha virt. eigenvalues -- 6.77396 6.79959 6.80881 6.88974 6.91008 Alpha virt. eigenvalues -- 6.93319 6.94511 6.95208 7.00003 7.00291 Alpha virt. eigenvalues -- 7.02037 7.08851 7.10917 7.16388 7.18551 Alpha virt. eigenvalues -- 7.20492 7.24713 7.27278 7.29696 7.34129 Alpha virt. eigenvalues -- 7.38648 7.47312 7.48603 7.60667 7.72485 Alpha virt. eigenvalues -- 7.82210 7.83638 7.96954 8.22414 8.31872 Alpha virt. eigenvalues -- 8.37486 13.47339 14.87240 14.95343 15.56365 Alpha virt. eigenvalues -- 17.44960 17.51248 17.66375 18.38042 19.15003 Beta occ. eigenvalues -- -19.36246 -19.32158 -19.31864 -19.30352 -10.36100 Beta occ. eigenvalues -- -10.35760 -10.29620 -10.29382 -10.29272 -1.27850 Beta occ. eigenvalues -- -1.24573 -1.03240 -0.96989 -0.88226 -0.84348 Beta occ. eigenvalues -- -0.80845 -0.72305 -0.68409 -0.63599 -0.61220 Beta occ. eigenvalues -- -0.60672 -0.56266 -0.55814 -0.55629 -0.52376 Beta occ. eigenvalues -- -0.51295 -0.50127 -0.49065 -0.47786 -0.46183 Beta occ. eigenvalues -- -0.44821 -0.44280 -0.42292 -0.40053 -0.36554 Beta occ. eigenvalues -- -0.34646 Beta virt. eigenvalues -- -0.02992 0.02490 0.03315 0.03829 0.04366 Beta virt. eigenvalues -- 0.05308 0.05681 0.05857 0.06012 0.06793 Beta virt. eigenvalues -- 0.08101 0.08741 0.09321 0.10227 0.11135 Beta virt. eigenvalues -- 0.11479 0.11519 0.11849 0.12557 0.12765 Beta virt. eigenvalues -- 0.13043 0.13156 0.13624 0.14406 0.14472 Beta virt. eigenvalues -- 0.15070 0.15375 0.15987 0.16400 0.17373 Beta virt. eigenvalues -- 0.17732 0.18176 0.18768 0.19400 0.19859 Beta virt. eigenvalues -- 0.20366 0.20810 0.21198 0.22166 0.22512 Beta virt. eigenvalues -- 0.23218 0.24016 0.24306 0.24532 0.25220 Beta virt. eigenvalues -- 0.25773 0.25906 0.26432 0.27246 0.27852 Beta virt. eigenvalues -- 0.28222 0.28531 0.28925 0.29476 0.30136 Beta virt. eigenvalues -- 0.30328 0.30885 0.31766 0.32148 0.32362 Beta virt. eigenvalues -- 0.32665 0.33469 0.33667 0.33822 0.35207 Beta virt. eigenvalues -- 0.35344 0.35948 0.36272 0.36445 0.37186 Beta virt. eigenvalues -- 0.37566 0.38499 0.39153 0.39307 0.39756 Beta virt. eigenvalues -- 0.40257 0.40749 0.40968 0.41160 0.41606 Beta virt. eigenvalues -- 0.41817 0.42329 0.42473 0.43658 0.44006 Beta virt. eigenvalues -- 0.44827 0.45423 0.45675 0.45947 0.46681 Beta virt. eigenvalues -- 0.47711 0.47895 0.48449 0.48735 0.49714 Beta virt. eigenvalues -- 0.50038 0.50765 0.51450 0.52835 0.53203 Beta virt. eigenvalues -- 0.53430 0.54139 0.54228 0.54631 0.55135 Beta virt. eigenvalues -- 0.55706 0.56275 0.57077 0.57586 0.57702 Beta virt. eigenvalues -- 0.58791 0.59647 0.60188 0.60832 0.61234 Beta virt. eigenvalues -- 0.61292 0.62553 0.63523 0.64238 0.64824 Beta virt. eigenvalues -- 0.65367 0.66796 0.67547 0.67961 0.68405 Beta virt. eigenvalues -- 0.69170 0.69584 0.70523 0.71373 0.71914 Beta virt. eigenvalues -- 0.73444 0.74042 0.74740 0.75258 0.75829 Beta virt. eigenvalues -- 0.76651 0.77777 0.78094 0.79076 0.79439 Beta virt. eigenvalues -- 0.80000 0.80644 0.81247 0.81466 0.82009 Beta virt. eigenvalues -- 0.82630 0.83076 0.84114 0.84849 0.84973 Beta virt. eigenvalues -- 0.86010 0.86207 0.87337 0.87518 0.88444 Beta virt. eigenvalues -- 0.88949 0.89611 0.89812 0.90243 0.91013 Beta virt. eigenvalues -- 0.92345 0.92746 0.93290 0.93757 0.94809 Beta virt. eigenvalues -- 0.94910 0.95104 0.95929 0.96461 0.96720 Beta virt. eigenvalues -- 0.97553 0.98175 0.98641 0.99178 0.99409 Beta virt. eigenvalues -- 1.00504 1.01089 1.02174 1.02235 1.03370 Beta virt. eigenvalues -- 1.03828 1.04272 1.05346 1.06165 1.06641 Beta virt. eigenvalues -- 1.07554 1.08313 1.08684 1.09300 1.10288 Beta virt. eigenvalues -- 1.11336 1.12017 1.12865 1.13179 1.14033 Beta virt. eigenvalues -- 1.14724 1.15372 1.15774 1.15937 1.17460 Beta virt. eigenvalues -- 1.18088 1.18979 1.19487 1.21066 1.21831 Beta virt. eigenvalues -- 1.22262 1.23485 1.24126 1.24695 1.25740 Beta virt. eigenvalues -- 1.26294 1.27077 1.28132 1.28833 1.29338 Beta virt. eigenvalues -- 1.30114 1.31089 1.31768 1.33153 1.35174 Beta virt. eigenvalues -- 1.35309 1.36753 1.37256 1.38080 1.38427 Beta virt. eigenvalues -- 1.38988 1.40532 1.40813 1.41539 1.42246 Beta virt. eigenvalues -- 1.42677 1.43695 1.44791 1.45861 1.46694 Beta virt. eigenvalues -- 1.47153 1.47661 1.48075 1.49413 1.50735 Beta virt. eigenvalues -- 1.50896 1.51930 1.52164 1.53503 1.53861 Beta virt. eigenvalues -- 1.53990 1.55829 1.56108 1.57416 1.58434 Beta virt. eigenvalues -- 1.59174 1.59514 1.60434 1.61240 1.61853 Beta virt. eigenvalues -- 1.62305 1.62949 1.63344 1.63858 1.64270 Beta virt. eigenvalues -- 1.65068 1.65842 1.65999 1.66998 1.68496 Beta virt. eigenvalues -- 1.70217 1.71356 1.71822 1.72363 1.73692 Beta virt. eigenvalues -- 1.74533 1.75168 1.75897 1.77128 1.77733 Beta virt. eigenvalues -- 1.78503 1.78900 1.79462 1.79705 1.80822 Beta virt. eigenvalues -- 1.81244 1.81894 1.83007 1.83999 1.85342 Beta virt. eigenvalues -- 1.85566 1.86016 1.86423 1.86750 1.88084 Beta virt. eigenvalues -- 1.90110 1.90314 1.91080 1.91708 1.92790 Beta virt. eigenvalues -- 1.93553 1.94573 1.95744 1.96046 1.98286 Beta virt. eigenvalues -- 1.98983 2.00587 2.01891 2.04081 2.04803 Beta virt. eigenvalues -- 2.06253 2.07041 2.08003 2.08938 2.09972 Beta virt. eigenvalues -- 2.10511 2.10536 2.12063 2.12788 2.13397 Beta virt. eigenvalues -- 2.14826 2.15191 2.16579 2.17370 2.18801 Beta virt. eigenvalues -- 2.18976 2.20161 2.21172 2.23656 2.24589 Beta virt. eigenvalues -- 2.24806 2.26001 2.27395 2.27858 2.28829 Beta virt. eigenvalues -- 2.29804 2.30426 2.32260 2.33713 2.34227 Beta virt. eigenvalues -- 2.36781 2.37622 2.38492 2.39336 2.40950 Beta virt. eigenvalues -- 2.41410 2.42653 2.43372 2.44531 2.46970 Beta virt. eigenvalues -- 2.48131 2.49890 2.51893 2.52021 2.54342 Beta virt. eigenvalues -- 2.55162 2.57070 2.57844 2.58988 2.59719 Beta virt. eigenvalues -- 2.63237 2.66176 2.67994 2.68993 2.71247 Beta virt. eigenvalues -- 2.71791 2.73047 2.74004 2.76283 2.77490 Beta virt. eigenvalues -- 2.79663 2.82564 2.84147 2.86640 2.89587 Beta virt. eigenvalues -- 2.90091 2.92106 2.94548 2.96025 2.96529 Beta virt. eigenvalues -- 2.99167 2.99552 3.04199 3.05175 3.08182 Beta virt. eigenvalues -- 3.10964 3.13212 3.14767 3.16673 3.19801 Beta virt. eigenvalues -- 3.20894 3.22748 3.23025 3.24451 3.25814 Beta virt. eigenvalues -- 3.27835 3.28138 3.30918 3.32917 3.33877 Beta virt. eigenvalues -- 3.35217 3.36329 3.37651 3.41027 3.41927 Beta virt. eigenvalues -- 3.42833 3.44000 3.45650 3.46268 3.46871 Beta virt. eigenvalues -- 3.49308 3.50411 3.51451 3.52336 3.52957 Beta virt. eigenvalues -- 3.53453 3.55656 3.57596 3.58661 3.60107 Beta virt. eigenvalues -- 3.61691 3.63223 3.65194 3.66443 3.68230 Beta virt. eigenvalues -- 3.69255 3.70081 3.70367 3.72332 3.74802 Beta virt. eigenvalues -- 3.75505 3.76507 3.76797 3.77948 3.78956 Beta virt. eigenvalues -- 3.79704 3.81093 3.82657 3.82963 3.84517 Beta virt. eigenvalues -- 3.85592 3.89031 3.89947 3.90312 3.93293 Beta virt. eigenvalues -- 3.94650 3.95418 3.95892 3.96705 3.98601 Beta virt. eigenvalues -- 3.99041 4.00971 4.03220 4.04202 4.05043 Beta virt. eigenvalues -- 4.05709 4.07170 4.07398 4.09612 4.10826 Beta virt. eigenvalues -- 4.12351 4.13305 4.15190 4.16239 4.17716 Beta virt. eigenvalues -- 4.19170 4.20049 4.23592 4.25188 4.25802 Beta virt. eigenvalues -- 4.27787 4.28686 4.30178 4.32422 4.35231 Beta virt. eigenvalues -- 4.36047 4.37054 4.38011 4.39775 4.43365 Beta virt. eigenvalues -- 4.43682 4.44873 4.47005 4.47523 4.49247 Beta virt. eigenvalues -- 4.50133 4.52277 4.53620 4.55700 4.56330 Beta virt. eigenvalues -- 4.58248 4.59736 4.61025 4.62355 4.62648 Beta virt. eigenvalues -- 4.64539 4.67140 4.67577 4.69872 4.71174 Beta virt. eigenvalues -- 4.72751 4.72941 4.73328 4.75178 4.77039 Beta virt. eigenvalues -- 4.77766 4.82532 4.83671 4.85133 4.87020 Beta virt. eigenvalues -- 4.91052 4.91340 4.92702 4.94916 4.95553 Beta virt. eigenvalues -- 4.97054 4.98334 4.99915 5.01846 5.03199 Beta virt. eigenvalues -- 5.03308 5.05184 5.08146 5.10439 5.11420 Beta virt. eigenvalues -- 5.13044 5.14417 5.18122 5.18404 5.19575 Beta virt. eigenvalues -- 5.21231 5.22427 5.23410 5.23902 5.25270 Beta virt. eigenvalues -- 5.27314 5.28914 5.30351 5.31532 5.33258 Beta virt. eigenvalues -- 5.35971 5.36816 5.39902 5.41481 5.42631 Beta virt. eigenvalues -- 5.47576 5.52373 5.54354 5.54976 5.55946 Beta virt. eigenvalues -- 5.59723 5.62999 5.64280 5.68126 5.69099 Beta virt. eigenvalues -- 5.72218 5.75840 5.82488 5.84176 5.85090 Beta virt. eigenvalues -- 5.87994 5.92108 5.93538 5.94846 5.96573 Beta virt. eigenvalues -- 5.98977 6.00367 6.04276 6.05435 6.08048 Beta virt. eigenvalues -- 6.10866 6.15683 6.22869 6.26229 6.27184 Beta virt. eigenvalues -- 6.29105 6.29837 6.31893 6.35706 6.41843 Beta virt. eigenvalues -- 6.42570 6.44304 6.47163 6.51439 6.52431 Beta virt. eigenvalues -- 6.55814 6.58196 6.59538 6.61382 6.63421 Beta virt. eigenvalues -- 6.65002 6.65819 6.67257 6.72940 6.73590 Beta virt. eigenvalues -- 6.75575 6.80674 6.82807 6.84842 6.89135 Beta virt. eigenvalues -- 6.91048 6.94821 6.95597 6.98387 7.00571 Beta virt. eigenvalues -- 7.01614 7.03248 7.08959 7.10964 7.18948 Beta virt. eigenvalues -- 7.20726 7.21437 7.24883 7.28221 7.32397 Beta virt. eigenvalues -- 7.34171 7.40117 7.47446 7.51599 7.60679 Beta virt. eigenvalues -- 7.72491 7.82487 7.84374 7.98179 8.22425 Beta virt. eigenvalues -- 8.32881 8.37508 13.50248 14.88047 14.95968 Beta virt. eigenvalues -- 15.56366 17.44964 17.51245 17.66378 18.38053 Beta virt. eigenvalues -- 19.15004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.410091 0.310268 -0.030491 -0.032853 -0.005250 0.003218 2 C 0.310268 6.005934 0.382292 0.488720 -0.164555 -0.071335 3 H -0.030491 0.382292 0.419380 0.004421 -0.012639 0.008670 4 H -0.032853 0.488720 0.004421 0.458159 -0.073116 -0.051355 5 C -0.005250 -0.164555 -0.012639 -0.073116 5.999033 0.316706 6 H 0.003218 -0.071335 0.008670 -0.051355 0.316706 0.676834 7 C -0.007260 0.078628 -0.012761 0.013891 -0.114498 -0.072694 8 H 0.004303 0.031688 0.000549 0.005931 -0.221145 -0.024541 9 H 0.017294 -0.056339 -0.034917 -0.015961 -0.025175 0.004354 10 C 0.000967 -0.035985 0.004989 0.009549 -0.060659 -0.052542 11 H 0.000932 0.028345 0.002200 0.006638 -0.036341 -0.007612 12 C -0.001136 -0.005624 0.002956 -0.007848 0.001098 0.039842 13 H 0.011422 0.003474 -0.001337 -0.002351 -0.025386 -0.005111 14 H 0.000201 -0.000992 0.000849 -0.000810 0.009017 0.004281 15 H -0.002659 -0.006440 -0.000056 -0.001110 0.012619 0.005802 16 O -0.001571 0.010297 0.005197 0.021631 -0.221726 -0.081125 17 O -0.000486 -0.011262 -0.004328 0.000549 -0.149276 0.027382 18 H 0.000300 -0.002200 -0.000455 -0.000673 -0.005325 0.023002 19 O -0.001339 0.003826 -0.000724 0.000730 0.012710 0.001355 20 O 0.002468 0.004771 0.000046 0.000117 -0.003776 0.000913 7 8 9 10 11 12 1 H -0.007260 0.004303 0.017294 0.000967 0.000932 -0.001136 2 C 0.078628 0.031688 -0.056339 -0.035985 0.028345 -0.005624 3 H -0.012761 0.000549 -0.034917 0.004989 0.002200 0.002956 4 H 0.013891 0.005931 -0.015961 0.009549 0.006638 -0.007848 5 C -0.114498 -0.221145 -0.025175 -0.060659 -0.036341 0.001098 6 H -0.072694 -0.024541 0.004354 -0.052542 -0.007612 0.039842 7 C 5.889983 0.421792 0.358012 -0.059062 -0.105868 0.059969 8 H 0.421792 0.865460 -0.189520 -0.053573 0.049742 -0.071898 9 H 0.358012 -0.189520 0.982349 -0.258290 -0.108461 0.036180 10 C -0.059062 -0.053573 -0.258290 6.096282 0.349545 -0.197181 11 H -0.105868 0.049742 -0.108461 0.349545 0.790590 -0.156939 12 C 0.059969 -0.071898 0.036180 -0.197181 -0.156939 6.087874 13 H -0.006971 0.012988 0.006585 0.060034 0.032289 0.261182 14 H 0.003865 -0.040862 0.007389 -0.043977 -0.009794 0.386590 15 H -0.003528 -0.014625 0.008763 -0.118344 -0.094349 0.540065 16 O 0.047738 0.026273 0.036797 0.002754 0.002536 0.000656 17 O 0.064982 -0.038427 -0.019032 0.009430 0.002180 -0.001693 18 H 0.006145 0.004274 0.002144 -0.001315 -0.000279 0.001367 19 O -0.028017 0.003880 0.004537 -0.149317 -0.028481 0.069524 20 O -0.040861 -0.000305 -0.008607 -0.128150 0.101222 0.009524 13 14 15 16 17 18 1 H 0.011422 0.000201 -0.002659 -0.001571 -0.000486 0.000300 2 C 0.003474 -0.000992 -0.006440 0.010297 -0.011262 -0.002200 3 H -0.001337 0.000849 -0.000056 0.005197 -0.004328 -0.000455 4 H -0.002351 -0.000810 -0.001110 0.021631 0.000549 -0.000673 5 C -0.025386 0.009017 0.012619 -0.221726 -0.149276 -0.005325 6 H -0.005111 0.004281 0.005802 -0.081125 0.027382 0.023002 7 C -0.006971 0.003865 -0.003528 0.047738 0.064982 0.006145 8 H 0.012988 -0.040862 -0.014625 0.026273 -0.038427 0.004274 9 H 0.006585 0.007389 0.008763 0.036797 -0.019032 0.002144 10 C 0.060034 -0.043977 -0.118344 0.002754 0.009430 -0.001315 11 H 0.032289 -0.009794 -0.094349 0.002536 0.002180 -0.000279 12 C 0.261182 0.386590 0.540065 0.000656 -0.001693 0.001367 13 H 0.435884 -0.023807 -0.057118 0.003581 -0.001193 0.000187 14 H -0.023807 0.397582 -0.001032 0.000477 -0.000436 0.000222 15 H -0.057118 -0.001032 0.509105 -0.000673 -0.000892 -0.000049 16 O 0.003581 0.000477 -0.000673 8.807204 -0.133062 -0.006673 17 O -0.001193 -0.000436 -0.000892 -0.133062 8.379078 0.184849 18 H 0.000187 0.000222 -0.000049 -0.006673 0.184849 0.641237 19 O -0.008304 0.027281 0.024268 -0.000483 0.000080 0.000005 20 O 0.000422 0.002997 -0.016179 -0.000009 0.000023 0.000010 19 20 1 H -0.001339 0.002468 2 C 0.003826 0.004771 3 H -0.000724 0.000046 4 H 0.000730 0.000117 5 C 0.012710 -0.003776 6 H 0.001355 0.000913 7 C -0.028017 -0.040861 8 H 0.003880 -0.000305 9 H 0.004537 -0.008607 10 C -0.149317 -0.128150 11 H -0.028481 0.101222 12 C 0.069524 0.009524 13 H -0.008304 0.000422 14 H 0.027281 0.002997 15 H 0.024268 -0.016179 16 O -0.000483 -0.000009 17 O 0.000080 0.000023 18 H 0.000005 0.000010 19 O 8.612161 -0.287927 20 O -0.287927 8.763678 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002345 -0.002794 0.000891 -0.001700 -0.000125 0.001995 2 C -0.002794 0.004978 -0.000250 0.001247 0.000350 -0.002116 3 H 0.000891 -0.000250 0.000195 -0.000859 -0.000556 0.000287 4 H -0.001700 0.001247 -0.000859 0.002616 0.000174 -0.001965 5 C -0.000125 0.000350 -0.000556 0.000174 0.006493 -0.003680 6 H 0.001995 -0.002116 0.000287 -0.001965 -0.003680 0.008734 7 C -0.001644 -0.000945 -0.000311 -0.000402 -0.007293 -0.002669 8 H 0.000149 -0.003448 0.000011 -0.000500 0.009320 0.004176 9 H -0.002216 0.004021 -0.000289 0.001399 0.002724 -0.004125 10 C 0.002307 0.001570 0.000915 0.000191 -0.011246 -0.002848 11 H 0.000698 -0.001481 -0.000319 0.000264 0.001907 0.000168 12 C 0.000736 0.000974 -0.000131 -0.000175 -0.005266 0.000836 13 H 0.000107 -0.001175 0.000054 -0.000035 0.001840 0.000597 14 H 0.000297 0.000778 -0.000003 0.000034 -0.000858 -0.000082 15 H -0.000063 0.000656 0.000010 0.000016 -0.001154 -0.000253 16 O 0.000274 -0.000752 0.000225 -0.000370 0.001055 0.001371 17 O 0.000021 -0.000262 0.000047 -0.000062 0.000620 0.000400 18 H -0.000016 0.000091 -0.000010 0.000033 -0.000309 -0.000208 19 O -0.000700 -0.001145 -0.000020 0.000012 0.004506 0.000097 20 O 0.000529 0.000435 0.000008 -0.000036 -0.000877 0.000051 7 8 9 10 11 12 1 H -0.001644 0.000149 -0.002216 0.002307 0.000698 0.000736 2 C -0.000945 -0.003448 0.004021 0.001570 -0.001481 0.000974 3 H -0.000311 0.000011 -0.000289 0.000915 -0.000319 -0.000131 4 H -0.000402 -0.000500 0.001399 0.000191 0.000264 -0.000175 5 C -0.007293 0.009320 0.002724 -0.011246 0.001907 -0.005266 6 H -0.002669 0.004176 -0.004125 -0.002848 0.000168 0.000836 7 C 0.053656 -0.002879 0.005146 -0.027440 -0.018181 -0.003403 8 H -0.002879 -0.006960 -0.002872 -0.007048 -0.003701 0.009988 9 H 0.005146 -0.002872 0.023225 -0.018965 -0.001067 -0.005713 10 C -0.027440 -0.007048 -0.018965 0.026454 0.002096 0.021022 11 H -0.018181 -0.003701 -0.001067 0.002096 0.018467 0.007547 12 C -0.003403 0.009988 -0.005713 0.021022 0.007547 -0.000317 13 H 0.001663 -0.000811 0.000388 -0.009475 -0.004232 0.009107 14 H 0.002257 0.000694 -0.001164 -0.002083 0.002278 -0.004995 15 H -0.003063 0.001493 -0.000440 0.015112 0.003654 -0.008120 16 O 0.000093 0.000209 -0.002207 -0.000248 -0.000084 0.000691 17 O 0.000215 -0.000743 0.000042 -0.000179 -0.000132 0.000275 18 H 0.000078 0.000133 0.000037 0.000108 0.000025 -0.000068 19 O 0.029003 0.001848 0.002421 -0.018784 -0.012377 -0.014144 20 O -0.013459 -0.000077 0.000182 0.007415 0.006631 0.000055 13 14 15 16 17 18 1 H 0.000107 0.000297 -0.000063 0.000274 0.000021 -0.000016 2 C -0.001175 0.000778 0.000656 -0.000752 -0.000262 0.000091 3 H 0.000054 -0.000003 0.000010 0.000225 0.000047 -0.000010 4 H -0.000035 0.000034 0.000016 -0.000370 -0.000062 0.000033 5 C 0.001840 -0.000858 -0.001154 0.001055 0.000620 -0.000309 6 H 0.000597 -0.000082 -0.000253 0.001371 0.000400 -0.000208 7 C 0.001663 0.002257 -0.003063 0.000093 0.000215 0.000078 8 H -0.000811 0.000694 0.001493 0.000209 -0.000743 0.000133 9 H 0.000388 -0.001164 -0.000440 -0.002207 0.000042 0.000037 10 C -0.009475 -0.002083 0.015112 -0.000248 -0.000179 0.000108 11 H -0.004232 0.002278 0.003654 -0.000084 -0.000132 0.000025 12 C 0.009107 -0.004995 -0.008120 0.000691 0.000275 -0.000068 13 H -0.006324 0.000769 0.006284 -0.000156 -0.000078 0.000021 14 H 0.000769 0.004466 -0.003165 0.000148 0.000082 -0.000023 15 H 0.006284 -0.003165 -0.010106 0.000066 0.000041 -0.000008 16 O -0.000156 0.000148 0.000066 -0.000160 -0.000228 0.000086 17 O -0.000078 0.000082 0.000041 -0.000228 -0.000150 0.000105 18 H 0.000021 -0.000023 -0.000008 0.000086 0.000105 -0.000073 19 O 0.001066 0.006426 -0.009846 -0.000134 -0.000015 -0.000005 20 O 0.000913 -0.005124 0.006030 0.000046 -0.000005 0.000001 19 20 1 H -0.000700 0.000529 2 C -0.001145 0.000435 3 H -0.000020 0.000008 4 H 0.000012 -0.000036 5 C 0.004506 -0.000877 6 H 0.000097 0.000051 7 C 0.029003 -0.013459 8 H 0.001848 -0.000077 9 H 0.002421 0.000182 10 C -0.018784 0.007415 11 H -0.012377 0.006631 12 C -0.014144 0.000055 13 H 0.001066 0.000913 14 H 0.006426 -0.005124 15 H -0.009846 0.006030 16 O -0.000134 0.000046 17 O -0.000015 -0.000005 18 H -0.000005 0.000001 19 O 0.468695 -0.165329 20 O -0.165329 0.872860 Mulliken charges and spin densities: 1 2 1 H 0.321579 0.001091 2 C -0.993510 0.000732 3 H 0.266160 -0.000104 4 H 0.175741 -0.000118 5 C 0.767686 -0.002375 6 H 0.253955 0.000765 7 C -0.493485 0.010423 8 H 0.228017 -0.001016 9 H 0.251897 0.000527 10 C 0.624846 -0.021128 11 H 0.181903 0.002162 12 C -1.054508 0.008902 13 H 0.303529 0.000522 14 H 0.280959 0.000733 15 H 0.216432 -0.002856 16 O -0.519821 -0.000074 17 O -0.308466 -0.000007 18 H 0.153228 -0.000002 19 O -0.255764 0.291575 20 O -0.400376 0.710248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.230031 0.001602 5 C 1.021640 -0.001611 7 C -0.013572 0.009934 10 C 0.806749 -0.018966 12 C -0.253588 0.007301 16 O -0.519821 -0.000074 17 O -0.155238 -0.000009 19 O -0.255764 0.291575 20 O -0.400376 0.710248 Electronic spatial extent (au): = 1626.9012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5421 Y= 1.8257 Z= 2.4115 Tot= 3.9511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1367 YY= -54.5228 ZZ= -52.8215 XY= -1.6040 XZ= 2.0606 YZ= -2.2338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3097 YY= 2.3042 ZZ= 4.0055 XY= -1.6040 XZ= 2.0606 YZ= -2.2338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.9727 YYY= -5.0637 ZZZ= -3.6119 XYY= 2.7371 XXY= -3.0919 XXZ= 27.7198 XZZ= 2.7663 YZZ= -3.0461 YYZ= 1.6096 XYZ= -3.6873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1406.4893 YYYY= -358.6124 ZZZZ= -234.6484 XXXY= -62.9481 XXXZ= 44.3721 YYYX= -5.5076 YYYZ= -4.0600 ZZZX= 13.8509 ZZZY= -2.7789 XXYY= -280.7166 XXZZ= -257.5875 YYZZ= -96.2898 XXYZ= -25.2573 YYXZ= 10.0486 ZZXY= -8.2863 N-N= 4.897381679551D+02 E-N=-2.146265258850D+03 KE= 4.950170036102D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.06558 0.02340 0.02187 2 C(13) 0.00025 0.27808 0.09923 0.09276 3 H(1) 0.00000 -0.01881 -0.00671 -0.00628 4 H(1) 0.00001 0.06184 0.02207 0.02063 5 C(13) -0.00077 -0.86896 -0.31006 -0.28985 6 H(1) 0.00008 0.35516 0.12673 0.11847 7 C(13) 0.00030 0.34059 0.12153 0.11361 8 H(1) -0.00014 -0.64258 -0.22929 -0.21434 9 H(1) -0.00005 -0.24227 -0.08645 -0.08081 10 C(13) -0.01039 -11.68331 -4.16889 -3.89713 11 H(1) 0.00295 13.20646 4.71239 4.40520 12 C(13) 0.00504 5.66996 2.02318 1.89129 13 H(1) -0.00014 -0.62772 -0.22399 -0.20939 14 H(1) -0.00019 -0.84829 -0.30269 -0.28296 15 H(1) -0.00032 -1.44653 -0.51616 -0.48251 16 O(17) -0.00002 0.01194 0.00426 0.00398 17 O(17) -0.00001 0.00662 0.00236 0.00221 18 H(1) 0.00000 -0.01085 -0.00387 -0.00362 19 O(17) 0.03988 -24.17692 -8.62692 -8.06455 20 O(17) 0.03954 -23.96750 -8.55220 -7.99470 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001181 0.000284 -0.001465 2 Atom 0.001741 -0.000447 -0.001294 3 Atom 0.001474 -0.000383 -0.001091 4 Atom 0.000928 -0.000250 -0.000678 5 Atom 0.002796 -0.001595 -0.001201 6 Atom 0.002169 -0.001284 -0.000885 7 Atom 0.010477 -0.005028 -0.005450 8 Atom 0.007639 -0.003545 -0.004094 9 Atom 0.008089 -0.004780 -0.003309 10 Atom 0.009953 -0.005254 -0.004699 11 Atom 0.004787 0.005456 -0.010243 12 Atom -0.006783 -0.013187 0.019970 13 Atom 0.000398 -0.001482 0.001084 14 Atom -0.001443 -0.003994 0.005437 15 Atom -0.004055 -0.005937 0.009992 16 Atom 0.000931 -0.000467 -0.000464 17 Atom 0.001439 -0.000723 -0.000716 18 Atom 0.000963 -0.000499 -0.000464 19 Atom -0.757390 -0.373316 1.130706 20 Atom -1.406725 -0.707682 2.114407 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002173 0.000500 0.000422 2 Atom 0.001616 0.000116 0.000051 3 Atom 0.001484 -0.000556 -0.000307 4 Atom 0.000864 0.000175 0.000088 5 Atom 0.000393 0.000485 -0.000124 6 Atom 0.000709 0.001380 0.000273 7 Atom -0.000327 0.002493 -0.000779 8 Atom -0.003521 0.001788 -0.000678 9 Atom 0.000685 -0.004075 -0.000195 10 Atom 0.008879 0.007625 0.007137 11 Atom 0.013696 0.001965 0.003241 12 Atom 0.000138 -0.002360 0.010146 13 Atom 0.002875 0.003494 0.003007 14 Atom -0.000855 0.006007 -0.001832 15 Atom 0.001480 0.005814 0.007654 16 Atom 0.000177 0.000071 0.000143 17 Atom -0.000472 0.000304 -0.000049 18 Atom -0.000218 0.000304 -0.000042 19 Atom 0.211622 -0.342624 -0.923757 20 Atom 0.317307 -0.653507 -1.676793 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 -0.833 -0.297 -0.278 -0.0128 -0.2088 0.9779 1 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 -0.6414 0.7519 0.1521 Bcc 0.0030 1.625 0.580 0.542 0.7671 0.6253 0.1435 Baa -0.0013 -0.176 -0.063 -0.059 -0.4042 0.7232 0.5600 2 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.2389 -0.5075 0.8279 Bcc 0.0026 0.349 0.125 0.116 0.8829 0.4685 0.0323 Baa -0.0012 -0.644 -0.230 -0.215 0.2204 -0.0331 0.9749 3 H(1) Bbb -0.0012 -0.643 -0.229 -0.214 -0.4589 0.8784 0.1336 Bcc 0.0024 1.287 0.459 0.429 0.8607 0.4768 -0.1784 Baa -0.0007 -0.378 -0.135 -0.126 -0.4687 0.8213 0.3253 4 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 0.0743 -0.3303 0.9410 Bcc 0.0014 0.749 0.267 0.250 0.8802 0.4652 0.0937 Baa -0.0017 -0.227 -0.081 -0.076 -0.1192 0.9286 0.3514 5 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 -0.0774 -0.3615 0.9291 Bcc 0.0029 0.387 0.138 0.129 0.9898 0.0836 0.1150 Baa -0.0014 -0.760 -0.271 -0.253 -0.1752 0.9833 -0.0491 6 H(1) Bbb -0.0014 -0.756 -0.270 -0.252 -0.3563 -0.0169 0.9342 Bcc 0.0028 1.515 0.541 0.505 0.9178 0.1812 0.3533 Baa -0.0063 -0.840 -0.300 -0.280 -0.1171 0.5092 0.8526 7 C(13) Bbb -0.0046 -0.619 -0.221 -0.207 0.1012 0.8602 -0.4998 Bcc 0.0109 1.459 0.521 0.487 0.9880 -0.0278 0.1522 Baa -0.0046 -2.480 -0.885 -0.827 0.1751 0.8572 0.4843 8 H(1) Bbb -0.0043 -2.287 -0.816 -0.763 -0.2578 -0.4348 0.8628 Bcc 0.0089 4.767 1.701 1.590 0.9502 -0.2760 0.1448 Baa -0.0048 -2.571 -0.917 -0.858 -0.0820 0.9923 -0.0929 9 H(1) Bbb -0.0046 -2.461 -0.878 -0.821 0.2980 0.1134 0.9478 Bcc 0.0094 5.032 1.796 1.679 0.9511 0.0500 -0.3050 Baa -0.0122 -1.639 -0.585 -0.547 -0.0869 0.7650 -0.6382 10 C(13) Bbb -0.0062 -0.826 -0.295 -0.275 -0.5778 0.4831 0.6578 Bcc 0.0184 2.465 0.880 0.822 0.8116 0.4259 0.4000 Baa -0.0110 -5.871 -2.095 -1.958 0.1559 -0.3141 0.9365 11 H(1) Bbb -0.0083 -4.418 -1.576 -1.474 0.7065 -0.6271 -0.3280 Bcc 0.0193 10.289 3.671 3.432 0.6903 0.7128 0.1242 Baa -0.0161 -2.162 -0.771 -0.721 -0.0837 0.9578 -0.2748 12 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.9937 0.1010 0.0492 Bcc 0.0230 3.086 1.101 1.029 -0.0748 0.2690 0.9602 Baa -0.0037 -1.962 -0.700 -0.654 -0.3896 0.8805 -0.2702 13 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.6998 -0.0923 0.7083 Bcc 0.0064 3.434 1.225 1.146 0.5987 0.4650 0.6521 Baa -0.0050 -2.653 -0.947 -0.885 0.8181 -0.2527 -0.5166 14 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.2941 0.9558 -0.0017 Bcc 0.0092 4.922 1.756 1.642 0.4942 -0.1506 0.8562 Baa -0.0092 -4.907 -1.751 -1.637 0.2189 0.8817 -0.4180 15 H(1) Bbb -0.0057 -3.062 -1.093 -1.021 0.9288 -0.3196 -0.1878 Bcc 0.0149 7.970 2.844 2.658 0.2991 0.3471 0.8888 Baa -0.0006 0.044 0.016 0.015 -0.0527 0.7312 -0.6801 16 O(17) Bbb -0.0003 0.025 0.009 0.008 -0.1337 0.6698 0.7304 Bcc 0.0010 -0.069 -0.025 -0.023 0.9896 0.1294 0.0625 Baa -0.0008 0.060 0.021 0.020 0.2263 0.9517 -0.2073 17 O(17) Bbb -0.0008 0.055 0.019 0.018 -0.0845 0.2312 0.9692 Bcc 0.0016 -0.114 -0.041 -0.038 0.9704 -0.2019 0.1327 Baa -0.0005 -0.284 -0.101 -0.095 0.2130 0.8853 -0.4133 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.1166 0.4430 0.8889 Bcc 0.0011 0.564 0.201 0.188 0.9701 -0.1412 0.1976 Baa -0.8622 62.390 22.262 20.811 0.7434 -0.6465 -0.1718 19 O(17) Bbb -0.7746 56.048 19.999 18.696 0.6482 0.6329 0.4234 Bcc 1.6368 -118.438 -42.261 -39.507 -0.1650 -0.4261 0.8895 Baa -1.5294 110.667 39.489 36.915 0.9491 -0.3140 0.0257 20 O(17) Bbb -1.4848 107.439 38.337 35.838 0.2701 0.8531 0.4465 Bcc 3.0142 -218.106 -77.826 -72.752 -0.1621 -0.4168 0.8944 --------------------------------------------------------------------------------- 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,0.5271933 362,2.3375127729,0.5674258393\C,1.3664630222,1.8817335343,0.0434068412 \H,1.3161707535,2.1715059724,-1.0062155283\H,2.2874559963,2.2742388619 ,0.4704873115\C,1.3174100729,0.3720972005,0.1846080886\H,1.346963141,0 .0957307956,1.2433808428\C,0.1089518292,-0.2680797266,-0.492095506\H,0 .1895422731,-1.3512704839,-0.3971904522\H,0.1427575266,-0.026592631,-1 .5559442152\C,-1.2253561819,0.1740489314,0.0811124331\H,-1.4236945473, 1.2251952259,-0.1295335967\C,-1.4177912318,-0.1183705095,1.5538733337\ H,-0.7666956047,0.5182653927,2.1525954536\H,-1.1834190106,-1.16000028, 1.7747703392\H,-2.4473211858,0.0860550547,1.8407576048\O,2.5219807773, -0.0848580501,-0.4218210518\O,2.6547748912,-1.479282573,-0.15983755\H, 3.4078858141,-1.4839372295,0.4389124841\O,-2.2216025137,-0.5678368763, -0.6901717399\O,-3.4160831577,-0.0792943823,-0.5405919318\\Version=EM6 4L-G09RevD.01\State=2-A\HF=-497.8648092\S2=0.754607\S2-1=0.\S2A=0.7500 14\RMSD=8.470e-09\RMSF=6.439e-06\Dipole=1.0090524,0.4989281,1.0720585\ Quadrupole=-4.6678379,2.4645231,2.2033148,-1.5119262,1.300689,-1.75950 6\PG=C01 [X(C5H11O4)]\\@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 2 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 02:32:20 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-r018.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,0.5271933362,2.3375127729,0.5674258393 C,0,1.3664630222,1.8817335343,0.0434068412 H,0,1.3161707535,2.1715059724,-1.0062155283 H,0,2.2874559963,2.2742388619,0.4704873115 C,0,1.3174100729,0.3720972005,0.1846080886 H,0,1.346963141,0.0957307956,1.2433808428 C,0,0.1089518292,-0.2680797266,-0.492095506 H,0,0.1895422731,-1.3512704839,-0.3971904522 H,0,0.1427575266,-0.026592631,-1.5559442152 C,0,-1.2253561819,0.1740489314,0.0811124331 H,0,-1.4236945473,1.2251952259,-0.1295335967 C,0,-1.4177912318,-0.1183705095,1.5538733337 H,0,-0.7666956047,0.5182653927,2.1525954536 H,0,-1.1834190106,-1.16000028,1.7747703392 H,0,-2.4473211858,0.0860550547,1.8407576048 O,0,2.5219807773,-0.0848580501,-0.4218210518 O,0,2.6547748912,-1.479282573,-0.15983755 H,0,3.4078858141,-1.4839372295,0.4389124841 O,0,-2.2216025137,-0.5678368763,-0.6901717399 O,0,-3.4160831577,-0.0792943823,-0.5405919318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.517 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0946 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5258 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4239 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0914 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.518 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5138 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4621 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0903 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0881 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.425 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9621 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2992 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4469 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.1966 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.2838 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 108.7237 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.651 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.4689 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.9011 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 113.6939 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.617 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 110.1465 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 107.9429 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 110.2719 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 108.6432 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 108.3566 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 113.9843 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 107.5996 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 108.7505 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 109.3197 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.5773 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 115.014 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 104.5922 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.5541 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 105.268 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 109.1827 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 110.2244 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.7528 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 109.9066 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.5641 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.0997 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 109.2358 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.3341 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.0746 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.0198 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -58.8032 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 65.1755 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -174.4617 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) -178.7903 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -54.8117 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 65.5512 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 60.7556 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.2657 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -54.9029 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 176.328 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 59.7022 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) -62.2453 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -59.8264 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -176.4522 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 61.6003 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 59.2069 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -57.4189 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -179.3663 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 171.5244 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 54.5097 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -65.8574 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) 67.566 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -59.3867 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) -179.1323 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) -171.0667 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) 61.9806 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -57.765 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -53.849 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 179.1983 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) 59.4526 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 69.7927 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -50.3677 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -171.1597 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -57.679 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) -177.8394 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 61.3686 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -173.0336 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 66.8059 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -53.986 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) -165.0257 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) -47.3168 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) 71.3881 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) -111.2917 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.527193 2.337513 0.567426 2 6 0 1.366463 1.881734 0.043407 3 1 0 1.316171 2.171506 -1.006216 4 1 0 2.287456 2.274239 0.470487 5 6 0 1.317410 0.372097 0.184608 6 1 0 1.346963 0.095731 1.243381 7 6 0 0.108952 -0.268080 -0.492096 8 1 0 0.189542 -1.351270 -0.397190 9 1 0 0.142758 -0.026593 -1.555944 10 6 0 -1.225356 0.174049 0.081112 11 1 0 -1.423695 1.225195 -0.129534 12 6 0 -1.417791 -0.118371 1.553873 13 1 0 -0.766696 0.518265 2.152595 14 1 0 -1.183419 -1.160000 1.774770 15 1 0 -2.447321 0.086055 1.840758 16 8 0 2.521981 -0.084858 -0.421821 17 8 0 2.654775 -1.479283 -0.159838 18 1 0 3.407886 -1.483937 0.438912 19 8 0 -2.221603 -0.567837 -0.690172 20 8 0 -3.416083 -0.079294 -0.540592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089360 0.000000 3 H 1.768160 1.090048 0.000000 4 H 1.764065 1.088433 1.770480 0.000000 5 C 2.152638 1.517019 2.157761 2.154265 0.000000 6 H 2.480831 2.151772 3.061123 2.495554 1.094647 7 C 2.843699 2.547507 2.770068 3.483652 1.525820 8 H 3.827743 3.468657 3.748354 4.277666 2.140227 9 H 3.200857 2.774363 2.551615 3.741655 2.137355 10 C 2.826395 3.104051 3.410495 4.111236 2.552566 11 H 2.351375 2.871573 3.028356 3.902968 2.887926 12 C 3.284419 3.746198 4.390004 4.541714 3.097866 13 H 2.737987 3.295161 4.129119 3.903943 2.870163 14 H 4.076331 4.330319 5.008070 5.053922 3.336178 15 H 3.941849 4.582563 5.159286 5.392949 4.122845 16 O 3.290238 2.327905 2.624247 2.533092 1.423922 17 O 4.429835 3.605202 3.979507 3.823762 2.309717 18 H 4.787315 3.956207 4.452632 3.921766 2.807067 19 O 4.192671 4.405990 4.485501 5.454918 3.764748 20 O 4.755848 5.201868 5.260906 6.252340 4.809951 6 7 8 9 10 6 H 0.000000 7 C 2.162616 0.000000 8 H 2.474856 1.090323 0.000000 9 H 3.049802 1.091436 1.760588 0.000000 10 C 2.823797 1.518033 2.134786 2.142883 0.000000 11 H 3.291979 2.170329 3.051614 2.460771 1.090238 12 C 2.790360 2.557214 2.812510 3.480618 1.513792 13 H 2.339393 2.894734 3.303175 3.857103 2.149394 14 H 2.874382 2.757612 2.576630 3.759922 2.156368 15 H 3.841035 3.478814 3.745312 4.273029 2.144130 16 O 2.046015 2.420995 2.654181 2.636349 3.789790 17 O 2.481947 2.838771 2.479939 3.220195 4.224569 18 H 2.718441 3.637039 3.327823 4.094431 4.933951 19 O 4.112616 2.358087 2.552102 2.575404 1.462115 20 O 5.089185 3.530420 3.826097 3.701225 2.291284 11 12 13 14 15 11 H 0.000000 12 C 2.153848 0.000000 13 H 2.477804 1.089816 0.000000 14 H 3.061579 1.090284 1.770024 0.000000 15 H 2.495496 1.088129 1.763108 1.776079 0.000000 16 O 4.167736 4.407527 4.219807 4.439700 5.462823 17 O 4.893775 4.623276 4.587374 4.310033 5.699478 18 H 5.568366 5.137613 4.936867 4.792654 6.222017 19 O 2.041063 2.425669 3.373084 2.739420 2.623762 20 O 2.416666 2.895079 3.824865 3.393172 2.576173 16 17 18 19 20 16 O 0.000000 17 O 1.425023 0.000000 18 H 1.866310 0.962133 0.000000 19 O 4.775653 4.989093 5.814225 0.000000 20 O 5.939254 6.241815 7.035553 1.299166 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.515185 2.418140 0.067374 2 6 0 1.358643 1.861780 -0.339744 3 1 0 1.317456 1.919922 -1.427461 4 1 0 2.276175 2.337854 0.001102 5 6 0 1.307572 0.417370 0.121144 6 1 0 1.327951 0.374257 1.214751 7 6 0 0.104579 -0.354471 -0.412893 8 1 0 0.183772 -1.392083 -0.087481 9 1 0 0.147582 -0.346432 -1.503452 10 6 0 -1.234326 0.198450 0.041015 11 1 0 -1.430294 1.179816 -0.391576 12 6 0 -1.439465 0.228048 1.540551 13 1 0 -0.793152 0.979003 1.994474 14 1 0 -1.207547 -0.741779 1.981421 15 1 0 -2.471292 0.487846 1.768285 16 8 0 2.517020 -0.157318 -0.363133 17 8 0 2.646823 -1.463082 0.192584 18 1 0 3.394800 -1.338393 0.784768 19 8 0 -2.224364 -0.692723 -0.561825 20 8 0 -3.419812 -0.185030 -0.530457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9200180 0.7676174 0.7140521 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 489.7504775683 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 489.7381679551 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r018.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) = -497.864809223 A.U. after 1 cycles NFock= 1 Conv=0.67D-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 0.74139970D+02 **** Warning!!: The largest beta MO coefficient is 0.71905240D+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= 6.56D+01 1.73D+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= 9.10D+00 3.62D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.81D-01 1.60D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.78D-02 1.07D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.31D-04 1.17D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.24D-06 1.12D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.35D-08 1.33D-05. 40 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-10 8.71D-07. 4 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-12 8.70D-08. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 6.36D-14 1.30D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.47D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 468 with 63 vectors. Isotropic polarizability for W= 0.000000 83.70 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 -- -19.37141 -19.32157 -19.32032 -19.31864 -10.36065 Alpha occ. eigenvalues -- -10.35759 -10.29622 -10.29382 -10.29296 -1.30698 Alpha occ. eigenvalues -- -1.24573 -1.03256 -0.99367 -0.89334 -0.85021 Alpha occ. eigenvalues -- -0.80948 -0.72861 -0.68620 -0.63730 -0.62617 Alpha occ. eigenvalues -- -0.60907 -0.59637 -0.56360 -0.56134 -0.53670 Alpha occ. eigenvalues -- -0.52124 -0.50386 -0.49461 -0.49007 -0.46356 Alpha occ. eigenvalues -- -0.46122 -0.44393 -0.42822 -0.40139 -0.37045 Alpha occ. eigenvalues -- -0.36391 -0.36029 Alpha virt. eigenvalues -- 0.02476 0.03286 0.03797 0.04344 0.05269 Alpha virt. eigenvalues -- 0.05653 0.05822 0.05973 0.06736 0.08098 Alpha virt. eigenvalues -- 0.08599 0.09307 0.10212 0.11122 0.11434 Alpha virt. eigenvalues -- 0.11504 0.11839 0.12521 0.12703 0.13010 Alpha virt. eigenvalues -- 0.13124 0.13572 0.14295 0.14448 0.14923 Alpha virt. eigenvalues -- 0.15318 0.15934 0.16237 0.17366 0.17711 Alpha virt. eigenvalues -- 0.18167 0.18653 0.19365 0.19851 0.20307 Alpha virt. eigenvalues -- 0.20577 0.21140 0.22115 0.22161 0.23143 Alpha virt. eigenvalues -- 0.23296 0.24236 0.24424 0.25185 0.25734 Alpha virt. eigenvalues -- 0.25792 0.26343 0.27088 0.27767 0.28123 Alpha virt. eigenvalues -- 0.28471 0.28883 0.29445 0.30080 0.30292 Alpha virt. eigenvalues -- 0.30821 0.31682 0.32073 0.32312 0.32581 Alpha virt. eigenvalues -- 0.33365 0.33452 0.33701 0.35159 0.35311 Alpha virt. eigenvalues -- 0.35914 0.36241 0.36413 0.37111 0.37546 Alpha virt. eigenvalues -- 0.38489 0.39107 0.39282 0.39737 0.40234 Alpha virt. eigenvalues -- 0.40726 0.40924 0.41128 0.41584 0.41792 Alpha virt. eigenvalues -- 0.42300 0.42492 0.43604 0.43971 0.44808 Alpha virt. eigenvalues -- 0.45392 0.45650 0.45928 0.46646 0.47643 Alpha virt. eigenvalues -- 0.47861 0.48420 0.48712 0.49693 0.50034 Alpha virt. eigenvalues -- 0.50749 0.51435 0.52819 0.53145 0.53396 Alpha virt. eigenvalues -- 0.54100 0.54207 0.54584 0.55123 0.55688 Alpha virt. eigenvalues -- 0.56256 0.57074 0.57559 0.57669 0.58756 Alpha virt. eigenvalues -- 0.59630 0.60157 0.60785 0.61176 0.61245 Alpha virt. eigenvalues -- 0.62495 0.63448 0.64010 0.64803 0.65281 Alpha virt. eigenvalues -- 0.66734 0.67510 0.67918 0.68378 0.69015 Alpha virt. eigenvalues -- 0.69557 0.70477 0.71327 0.71879 0.73355 Alpha virt. eigenvalues -- 0.73922 0.74707 0.75222 0.75718 0.76394 Alpha virt. eigenvalues -- 0.77678 0.78073 0.78894 0.79342 0.79815 Alpha virt. eigenvalues -- 0.80604 0.81196 0.81413 0.81927 0.82477 Alpha virt. eigenvalues -- 0.82854 0.83974 0.84743 0.84906 0.85983 Alpha virt. eigenvalues -- 0.86088 0.87274 0.87488 0.88414 0.88872 Alpha virt. eigenvalues -- 0.89571 0.89700 0.90185 0.90851 0.92250 Alpha virt. eigenvalues -- 0.92706 0.93252 0.93665 0.94714 0.94817 Alpha virt. eigenvalues -- 0.95066 0.95891 0.96318 0.96621 0.97475 Alpha virt. eigenvalues -- 0.98091 0.98604 0.99135 0.99325 1.00390 Alpha virt. eigenvalues -- 1.01064 1.02055 1.02189 1.03354 1.03815 Alpha virt. eigenvalues -- 1.04228 1.05230 1.06107 1.06577 1.07466 Alpha virt. eigenvalues -- 1.08247 1.08586 1.09279 1.10263 1.11289 Alpha virt. eigenvalues -- 1.11945 1.12832 1.13052 1.13989 1.14696 Alpha virt. eigenvalues -- 1.15355 1.15753 1.15921 1.17383 1.17981 Alpha virt. eigenvalues -- 1.18962 1.19460 1.20963 1.21807 1.22246 Alpha virt. eigenvalues -- 1.23436 1.24036 1.24657 1.25718 1.26192 Alpha virt. eigenvalues -- 1.27063 1.28064 1.28769 1.29222 1.30063 Alpha virt. eigenvalues -- 1.31070 1.31725 1.33078 1.35107 1.35300 Alpha virt. eigenvalues -- 1.36446 1.37226 1.38008 1.38314 1.38932 Alpha virt. eigenvalues -- 1.40462 1.40673 1.41296 1.42203 1.42621 Alpha virt. eigenvalues -- 1.43561 1.44693 1.45807 1.46652 1.47074 Alpha virt. eigenvalues -- 1.47604 1.48006 1.49377 1.50327 1.50867 Alpha virt. eigenvalues -- 1.51856 1.52113 1.53403 1.53813 1.53926 Alpha virt. eigenvalues -- 1.55798 1.56085 1.57350 1.58253 1.59101 Alpha virt. eigenvalues -- 1.59461 1.60337 1.61158 1.61791 1.62249 Alpha virt. eigenvalues -- 1.62877 1.63311 1.63825 1.64199 1.65032 Alpha virt. eigenvalues -- 1.65789 1.65913 1.66842 1.68446 1.70148 Alpha virt. eigenvalues -- 1.71275 1.71730 1.72295 1.73600 1.74469 Alpha virt. eigenvalues -- 1.75029 1.75846 1.77032 1.77685 1.78458 Alpha virt. eigenvalues -- 1.78831 1.79413 1.79666 1.80765 1.81184 Alpha virt. eigenvalues -- 1.81851 1.82881 1.83930 1.85167 1.85551 Alpha virt. eigenvalues -- 1.85898 1.86358 1.86666 1.88021 1.90042 Alpha virt. eigenvalues -- 1.90243 1.90968 1.91649 1.92680 1.93459 Alpha virt. eigenvalues -- 1.94492 1.95675 1.95808 1.98146 1.98781 Alpha virt. eigenvalues -- 2.00456 2.01754 2.03939 2.04711 2.06017 Alpha virt. eigenvalues -- 2.06544 2.07388 2.08502 2.09571 2.10310 Alpha virt. eigenvalues -- 2.10416 2.11845 2.12298 2.13050 2.14348 Alpha virt. eigenvalues -- 2.14845 2.16164 2.17166 2.18474 2.18743 Alpha virt. eigenvalues -- 2.19983 2.20838 2.23111 2.24161 2.24487 Alpha virt. eigenvalues -- 2.25264 2.27021 2.27434 2.28586 2.29577 Alpha virt. eigenvalues -- 2.30342 2.32044 2.33664 2.33946 2.36617 Alpha virt. eigenvalues -- 2.37555 2.38426 2.39197 2.40812 2.41224 Alpha virt. eigenvalues -- 2.42245 2.43133 2.44336 2.46734 2.47575 Alpha virt. eigenvalues -- 2.49768 2.51538 2.51738 2.54152 2.55099 Alpha virt. eigenvalues -- 2.56780 2.57717 2.58743 2.59617 2.63101 Alpha virt. eigenvalues -- 2.65957 2.67707 2.68737 2.70987 2.71651 Alpha virt. eigenvalues -- 2.72774 2.73688 2.76176 2.77334 2.79454 Alpha virt. eigenvalues -- 2.82332 2.83928 2.86334 2.89318 2.89936 Alpha virt. eigenvalues -- 2.91581 2.94410 2.95883 2.96361 2.98886 Alpha virt. eigenvalues -- 2.99261 3.03821 3.04959 3.07938 3.10813 Alpha virt. eigenvalues -- 3.12960 3.14669 3.16472 3.19653 3.20823 Alpha virt. eigenvalues -- 3.22541 3.22886 3.24383 3.25075 3.27452 Alpha virt. eigenvalues -- 3.28047 3.30819 3.32806 3.33700 3.34970 Alpha virt. eigenvalues -- 3.35886 3.37431 3.40684 3.41837 3.42789 Alpha virt. eigenvalues -- 3.43953 3.45413 3.46207 3.46677 3.49171 Alpha virt. eigenvalues -- 3.50370 3.51323 3.52314 3.52868 3.53397 Alpha virt. eigenvalues -- 3.55610 3.57556 3.58565 3.60047 3.61620 Alpha virt. eigenvalues -- 3.63167 3.65097 3.66383 3.68212 3.69221 Alpha virt. eigenvalues -- 3.70050 3.70297 3.72308 3.74738 3.75464 Alpha virt. eigenvalues -- 3.76451 3.76750 3.77923 3.78928 3.79665 Alpha virt. eigenvalues -- 3.81037 3.82615 3.82907 3.84469 3.85542 Alpha virt. eigenvalues -- 3.88962 3.89922 3.90274 3.93220 3.94430 Alpha virt. eigenvalues -- 3.95339 3.95855 3.96633 3.98548 3.98996 Alpha virt. eigenvalues -- 4.00898 4.03159 4.04156 4.04999 4.05480 Alpha virt. eigenvalues -- 4.07147 4.07360 4.09538 4.10755 4.12260 Alpha virt. eigenvalues -- 4.13239 4.15119 4.16156 4.17615 4.19084 Alpha virt. eigenvalues -- 4.19923 4.23548 4.25160 4.25758 4.27554 Alpha virt. eigenvalues -- 4.28441 4.29879 4.32271 4.34686 4.35436 Alpha virt. eigenvalues -- 4.36571 4.37830 4.39680 4.42743 4.43555 Alpha virt. eigenvalues -- 4.44785 4.45390 4.47271 4.49078 4.50007 Alpha virt. eigenvalues -- 4.52231 4.53578 4.55443 4.56108 4.57916 Alpha virt. eigenvalues -- 4.59671 4.60873 4.62093 4.62517 4.64371 Alpha virt. eigenvalues -- 4.66659 4.67263 4.69721 4.70931 4.72610 Alpha virt. eigenvalues -- 4.72826 4.73228 4.74908 4.76967 4.77588 Alpha virt. eigenvalues -- 4.82160 4.83561 4.84637 4.86808 4.90572 Alpha virt. eigenvalues -- 4.91221 4.92580 4.94781 4.95443 4.97022 Alpha virt. eigenvalues -- 4.98263 4.99729 5.01822 5.03126 5.03241 Alpha virt. eigenvalues -- 5.05132 5.08099 5.10346 5.11382 5.12943 Alpha virt. eigenvalues -- 5.14363 5.18048 5.18337 5.19487 5.21205 Alpha virt. eigenvalues -- 5.22381 5.23321 5.23825 5.25199 5.27256 Alpha virt. eigenvalues -- 5.28886 5.30333 5.31473 5.33226 5.35956 Alpha virt. eigenvalues -- 5.36791 5.39852 5.41452 5.42593 5.47492 Alpha virt. eigenvalues -- 5.52336 5.54291 5.54942 5.55912 5.59665 Alpha virt. eigenvalues -- 5.62923 5.64045 5.68082 5.68898 5.72098 Alpha virt. eigenvalues -- 5.75285 5.82426 5.84109 5.85020 5.87799 Alpha virt. eigenvalues -- 5.91894 5.92415 5.93648 5.96112 5.98684 Alpha virt. eigenvalues -- 5.99956 6.03857 6.05400 6.07971 6.09975 Alpha virt. eigenvalues -- 6.15648 6.19674 6.24020 6.26283 6.27163 Alpha virt. eigenvalues -- 6.29071 6.29984 6.35436 6.41590 6.41928 Alpha virt. eigenvalues -- 6.42927 6.46596 6.50012 6.51412 6.55782 Alpha virt. eigenvalues -- 6.57399 6.59059 6.60126 6.62421 6.64086 Alpha virt. eigenvalues -- 6.64937 6.67146 6.70904 6.73242 6.75492 Alpha virt. eigenvalues -- 6.77396 6.79960 6.80881 6.88974 6.91008 Alpha virt. eigenvalues -- 6.93319 6.94511 6.95208 7.00003 7.00291 Alpha virt. eigenvalues -- 7.02037 7.08851 7.10917 7.16388 7.18551 Alpha virt. eigenvalues -- 7.20492 7.24713 7.27278 7.29696 7.34129 Alpha virt. eigenvalues -- 7.38648 7.47312 7.48603 7.60667 7.72485 Alpha virt. eigenvalues -- 7.82210 7.83638 7.96954 8.22414 8.31872 Alpha virt. eigenvalues -- 8.37486 13.47339 14.87240 14.95343 15.56365 Alpha virt. eigenvalues -- 17.44960 17.51248 17.66375 18.38042 19.15003 Beta occ. eigenvalues -- -19.36246 -19.32158 -19.31864 -19.30352 -10.36100 Beta occ. eigenvalues -- -10.35760 -10.29620 -10.29382 -10.29272 -1.27850 Beta occ. eigenvalues -- -1.24574 -1.03240 -0.96989 -0.88226 -0.84348 Beta occ. eigenvalues -- -0.80845 -0.72305 -0.68409 -0.63599 -0.61220 Beta occ. eigenvalues -- -0.60672 -0.56266 -0.55814 -0.55629 -0.52376 Beta occ. eigenvalues -- -0.51295 -0.50127 -0.49065 -0.47786 -0.46183 Beta occ. eigenvalues -- -0.44821 -0.44280 -0.42292 -0.40053 -0.36554 Beta occ. eigenvalues -- -0.34646 Beta virt. eigenvalues -- -0.02992 0.02490 0.03315 0.03829 0.04366 Beta virt. eigenvalues -- 0.05308 0.05681 0.05857 0.06012 0.06793 Beta virt. eigenvalues -- 0.08101 0.08741 0.09321 0.10227 0.11135 Beta virt. eigenvalues -- 0.11479 0.11519 0.11849 0.12557 0.12765 Beta virt. eigenvalues -- 0.13043 0.13156 0.13624 0.14406 0.14472 Beta virt. eigenvalues -- 0.15070 0.15375 0.15987 0.16400 0.17373 Beta virt. eigenvalues -- 0.17732 0.18176 0.18768 0.19400 0.19859 Beta virt. eigenvalues -- 0.20366 0.20810 0.21198 0.22166 0.22512 Beta virt. eigenvalues -- 0.23218 0.24016 0.24306 0.24532 0.25220 Beta virt. eigenvalues -- 0.25773 0.25906 0.26432 0.27246 0.27852 Beta virt. eigenvalues -- 0.28222 0.28531 0.28925 0.29476 0.30136 Beta virt. eigenvalues -- 0.30328 0.30885 0.31766 0.32148 0.32362 Beta virt. eigenvalues -- 0.32665 0.33469 0.33667 0.33822 0.35207 Beta virt. eigenvalues -- 0.35344 0.35948 0.36272 0.36445 0.37186 Beta virt. eigenvalues -- 0.37566 0.38499 0.39153 0.39307 0.39756 Beta virt. eigenvalues -- 0.40257 0.40749 0.40968 0.41160 0.41606 Beta virt. eigenvalues -- 0.41817 0.42329 0.42473 0.43658 0.44006 Beta virt. eigenvalues -- 0.44827 0.45423 0.45675 0.45947 0.46681 Beta virt. eigenvalues -- 0.47711 0.47895 0.48449 0.48735 0.49714 Beta virt. eigenvalues -- 0.50038 0.50765 0.51450 0.52835 0.53203 Beta virt. eigenvalues -- 0.53430 0.54139 0.54228 0.54631 0.55135 Beta virt. eigenvalues -- 0.55706 0.56275 0.57077 0.57586 0.57702 Beta virt. eigenvalues -- 0.58791 0.59647 0.60188 0.60832 0.61234 Beta virt. eigenvalues -- 0.61292 0.62553 0.63523 0.64238 0.64824 Beta virt. eigenvalues -- 0.65367 0.66796 0.67547 0.67961 0.68405 Beta virt. eigenvalues -- 0.69170 0.69584 0.70523 0.71373 0.71914 Beta virt. eigenvalues -- 0.73444 0.74042 0.74740 0.75258 0.75829 Beta virt. eigenvalues -- 0.76651 0.77777 0.78094 0.79076 0.79439 Beta virt. eigenvalues -- 0.80000 0.80644 0.81247 0.81466 0.82009 Beta virt. eigenvalues -- 0.82630 0.83076 0.84114 0.84849 0.84973 Beta virt. eigenvalues -- 0.86010 0.86207 0.87337 0.87518 0.88444 Beta virt. eigenvalues -- 0.88949 0.89611 0.89812 0.90243 0.91013 Beta virt. eigenvalues -- 0.92345 0.92746 0.93290 0.93757 0.94809 Beta virt. eigenvalues -- 0.94910 0.95104 0.95929 0.96461 0.96720 Beta virt. eigenvalues -- 0.97553 0.98175 0.98641 0.99178 0.99409 Beta virt. eigenvalues -- 1.00504 1.01089 1.02174 1.02235 1.03370 Beta virt. eigenvalues -- 1.03828 1.04272 1.05346 1.06165 1.06641 Beta virt. eigenvalues -- 1.07554 1.08313 1.08684 1.09300 1.10288 Beta virt. eigenvalues -- 1.11336 1.12017 1.12865 1.13179 1.14033 Beta virt. eigenvalues -- 1.14724 1.15372 1.15774 1.15937 1.17460 Beta virt. eigenvalues -- 1.18088 1.18979 1.19487 1.21066 1.21831 Beta virt. eigenvalues -- 1.22262 1.23485 1.24126 1.24695 1.25740 Beta virt. eigenvalues -- 1.26294 1.27077 1.28132 1.28833 1.29338 Beta virt. eigenvalues -- 1.30114 1.31089 1.31768 1.33153 1.35174 Beta virt. eigenvalues -- 1.35309 1.36753 1.37256 1.38080 1.38427 Beta virt. eigenvalues -- 1.38988 1.40532 1.40813 1.41539 1.42246 Beta virt. eigenvalues -- 1.42677 1.43695 1.44791 1.45861 1.46694 Beta virt. eigenvalues -- 1.47153 1.47661 1.48075 1.49413 1.50735 Beta virt. eigenvalues -- 1.50896 1.51930 1.52164 1.53503 1.53861 Beta virt. eigenvalues -- 1.53990 1.55829 1.56108 1.57416 1.58434 Beta virt. eigenvalues -- 1.59174 1.59514 1.60434 1.61240 1.61853 Beta virt. eigenvalues -- 1.62305 1.62949 1.63344 1.63858 1.64270 Beta virt. eigenvalues -- 1.65068 1.65842 1.65999 1.66998 1.68496 Beta virt. eigenvalues -- 1.70217 1.71356 1.71822 1.72363 1.73692 Beta virt. eigenvalues -- 1.74533 1.75168 1.75897 1.77128 1.77733 Beta virt. eigenvalues -- 1.78503 1.78900 1.79462 1.79705 1.80822 Beta virt. eigenvalues -- 1.81244 1.81894 1.83007 1.83999 1.85342 Beta virt. eigenvalues -- 1.85566 1.86016 1.86423 1.86750 1.88084 Beta virt. eigenvalues -- 1.90110 1.90314 1.91080 1.91708 1.92790 Beta virt. eigenvalues -- 1.93553 1.94573 1.95744 1.96046 1.98286 Beta virt. eigenvalues -- 1.98983 2.00587 2.01891 2.04081 2.04803 Beta virt. eigenvalues -- 2.06253 2.07041 2.08003 2.08938 2.09972 Beta virt. eigenvalues -- 2.10511 2.10536 2.12063 2.12788 2.13397 Beta virt. eigenvalues -- 2.14826 2.15191 2.16579 2.17370 2.18801 Beta virt. eigenvalues -- 2.18976 2.20161 2.21172 2.23656 2.24589 Beta virt. eigenvalues -- 2.24806 2.26001 2.27395 2.27858 2.28829 Beta virt. eigenvalues -- 2.29804 2.30426 2.32260 2.33713 2.34227 Beta virt. eigenvalues -- 2.36781 2.37622 2.38492 2.39336 2.40950 Beta virt. eigenvalues -- 2.41410 2.42653 2.43372 2.44531 2.46970 Beta virt. eigenvalues -- 2.48131 2.49890 2.51893 2.52021 2.54342 Beta virt. eigenvalues -- 2.55162 2.57070 2.57844 2.58988 2.59719 Beta virt. eigenvalues -- 2.63237 2.66176 2.67994 2.68993 2.71247 Beta virt. eigenvalues -- 2.71791 2.73047 2.74004 2.76283 2.77490 Beta virt. eigenvalues -- 2.79663 2.82564 2.84147 2.86640 2.89587 Beta virt. eigenvalues -- 2.90091 2.92105 2.94548 2.96025 2.96529 Beta virt. eigenvalues -- 2.99167 2.99552 3.04199 3.05175 3.08182 Beta virt. eigenvalues -- 3.10964 3.13212 3.14767 3.16673 3.19801 Beta virt. eigenvalues -- 3.20894 3.22748 3.23025 3.24451 3.25814 Beta virt. eigenvalues -- 3.27835 3.28138 3.30918 3.32917 3.33877 Beta virt. eigenvalues -- 3.35217 3.36329 3.37651 3.41027 3.41927 Beta virt. eigenvalues -- 3.42833 3.44000 3.45650 3.46268 3.46871 Beta virt. eigenvalues -- 3.49308 3.50411 3.51451 3.52336 3.52957 Beta virt. eigenvalues -- 3.53453 3.55656 3.57596 3.58661 3.60107 Beta virt. eigenvalues -- 3.61691 3.63223 3.65194 3.66443 3.68230 Beta virt. eigenvalues -- 3.69255 3.70081 3.70367 3.72332 3.74802 Beta virt. eigenvalues -- 3.75505 3.76507 3.76797 3.77948 3.78956 Beta virt. eigenvalues -- 3.79704 3.81093 3.82657 3.82963 3.84517 Beta virt. eigenvalues -- 3.85592 3.89031 3.89947 3.90312 3.93293 Beta virt. eigenvalues -- 3.94650 3.95418 3.95892 3.96705 3.98601 Beta virt. eigenvalues -- 3.99041 4.00971 4.03220 4.04202 4.05043 Beta virt. eigenvalues -- 4.05709 4.07170 4.07398 4.09612 4.10826 Beta virt. eigenvalues -- 4.12351 4.13305 4.15190 4.16239 4.17716 Beta virt. eigenvalues -- 4.19170 4.20049 4.23592 4.25188 4.25802 Beta virt. eigenvalues -- 4.27787 4.28686 4.30178 4.32422 4.35231 Beta virt. eigenvalues -- 4.36047 4.37054 4.38011 4.39775 4.43365 Beta virt. eigenvalues -- 4.43682 4.44873 4.47005 4.47523 4.49247 Beta virt. eigenvalues -- 4.50133 4.52277 4.53620 4.55700 4.56330 Beta virt. eigenvalues -- 4.58248 4.59736 4.61025 4.62355 4.62648 Beta virt. eigenvalues -- 4.64539 4.67140 4.67577 4.69872 4.71174 Beta virt. eigenvalues -- 4.72751 4.72941 4.73328 4.75178 4.77039 Beta virt. eigenvalues -- 4.77766 4.82532 4.83671 4.85133 4.87020 Beta virt. eigenvalues -- 4.91052 4.91340 4.92702 4.94916 4.95553 Beta virt. eigenvalues -- 4.97054 4.98334 4.99915 5.01846 5.03199 Beta virt. eigenvalues -- 5.03308 5.05184 5.08146 5.10439 5.11420 Beta virt. eigenvalues -- 5.13044 5.14417 5.18122 5.18404 5.19575 Beta virt. eigenvalues -- 5.21231 5.22427 5.23410 5.23902 5.25270 Beta virt. eigenvalues -- 5.27314 5.28914 5.30351 5.31532 5.33258 Beta virt. eigenvalues -- 5.35971 5.36816 5.39902 5.41481 5.42631 Beta virt. eigenvalues -- 5.47576 5.52373 5.54354 5.54976 5.55946 Beta virt. eigenvalues -- 5.59723 5.62999 5.64280 5.68126 5.69099 Beta virt. eigenvalues -- 5.72218 5.75840 5.82488 5.84176 5.85090 Beta virt. eigenvalues -- 5.87994 5.92108 5.93538 5.94846 5.96573 Beta virt. eigenvalues -- 5.98976 6.00367 6.04276 6.05435 6.08048 Beta virt. eigenvalues -- 6.10866 6.15683 6.22869 6.26229 6.27184 Beta virt. eigenvalues -- 6.29105 6.29837 6.31893 6.35706 6.41843 Beta virt. eigenvalues -- 6.42570 6.44304 6.47163 6.51439 6.52431 Beta virt. eigenvalues -- 6.55814 6.58196 6.59538 6.61382 6.63421 Beta virt. eigenvalues -- 6.65002 6.65819 6.67257 6.72940 6.73590 Beta virt. eigenvalues -- 6.75575 6.80674 6.82807 6.84842 6.89135 Beta virt. eigenvalues -- 6.91048 6.94821 6.95597 6.98387 7.00571 Beta virt. eigenvalues -- 7.01614 7.03248 7.08959 7.10964 7.18948 Beta virt. eigenvalues -- 7.20726 7.21437 7.24883 7.28221 7.32397 Beta virt. eigenvalues -- 7.34171 7.40117 7.47446 7.51599 7.60679 Beta virt. eigenvalues -- 7.72491 7.82487 7.84374 7.98178 8.22425 Beta virt. eigenvalues -- 8.32881 8.37508 13.50248 14.88047 14.95968 Beta virt. eigenvalues -- 15.56366 17.44964 17.51245 17.66378 18.38053 Beta virt. eigenvalues -- 19.15004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.410091 0.310268 -0.030491 -0.032852 -0.005250 0.003218 2 C 0.310268 6.005934 0.382292 0.488720 -0.164555 -0.071335 3 H -0.030491 0.382292 0.419380 0.004421 -0.012639 0.008670 4 H -0.032852 0.488720 0.004421 0.458158 -0.073116 -0.051355 5 C -0.005250 -0.164555 -0.012639 -0.073116 5.999031 0.316706 6 H 0.003218 -0.071335 0.008670 -0.051355 0.316706 0.676834 7 C -0.007260 0.078628 -0.012761 0.013891 -0.114498 -0.072694 8 H 0.004303 0.031688 0.000549 0.005931 -0.221145 -0.024541 9 H 0.017294 -0.056339 -0.034917 -0.015961 -0.025175 0.004354 10 C 0.000967 -0.035985 0.004989 0.009549 -0.060659 -0.052542 11 H 0.000932 0.028345 0.002200 0.006638 -0.036341 -0.007612 12 C -0.001136 -0.005624 0.002956 -0.007848 0.001098 0.039842 13 H 0.011422 0.003474 -0.001337 -0.002351 -0.025386 -0.005111 14 H 0.000201 -0.000992 0.000849 -0.000810 0.009017 0.004281 15 H -0.002659 -0.006440 -0.000056 -0.001110 0.012619 0.005802 16 O -0.001571 0.010297 0.005197 0.021631 -0.221725 -0.081125 17 O -0.000486 -0.011262 -0.004328 0.000549 -0.149276 0.027381 18 H 0.000300 -0.002200 -0.000455 -0.000673 -0.005325 0.023002 19 O -0.001339 0.003826 -0.000724 0.000730 0.012710 0.001355 20 O 0.002468 0.004771 0.000046 0.000117 -0.003776 0.000913 7 8 9 10 11 12 1 H -0.007260 0.004303 0.017294 0.000967 0.000932 -0.001136 2 C 0.078628 0.031688 -0.056339 -0.035985 0.028345 -0.005624 3 H -0.012761 0.000549 -0.034917 0.004989 0.002200 0.002956 4 H 0.013891 0.005931 -0.015961 0.009549 0.006638 -0.007848 5 C -0.114498 -0.221145 -0.025175 -0.060659 -0.036341 0.001098 6 H -0.072694 -0.024541 0.004354 -0.052542 -0.007612 0.039842 7 C 5.889984 0.421792 0.358013 -0.059062 -0.105868 0.059969 8 H 0.421792 0.865459 -0.189520 -0.053573 0.049742 -0.071898 9 H 0.358013 -0.189520 0.982348 -0.258290 -0.108460 0.036180 10 C -0.059062 -0.053573 -0.258290 6.096281 0.349545 -0.197180 11 H -0.105868 0.049742 -0.108460 0.349545 0.790590 -0.156939 12 C 0.059969 -0.071898 0.036180 -0.197180 -0.156939 6.087874 13 H -0.006971 0.012988 0.006585 0.060034 0.032289 0.261182 14 H 0.003865 -0.040862 0.007389 -0.043977 -0.009794 0.386590 15 H -0.003528 -0.014625 0.008763 -0.118344 -0.094349 0.540065 16 O 0.047738 0.026273 0.036797 0.002754 0.002536 0.000656 17 O 0.064982 -0.038427 -0.019032 0.009430 0.002180 -0.001693 18 H 0.006145 0.004274 0.002144 -0.001315 -0.000279 0.001367 19 O -0.028017 0.003880 0.004537 -0.149317 -0.028481 0.069524 20 O -0.040862 -0.000305 -0.008607 -0.128150 0.101222 0.009524 13 14 15 16 17 18 1 H 0.011422 0.000201 -0.002659 -0.001571 -0.000486 0.000300 2 C 0.003474 -0.000992 -0.006440 0.010297 -0.011262 -0.002200 3 H -0.001337 0.000849 -0.000056 0.005197 -0.004328 -0.000455 4 H -0.002351 -0.000810 -0.001110 0.021631 0.000549 -0.000673 5 C -0.025386 0.009017 0.012619 -0.221725 -0.149276 -0.005325 6 H -0.005111 0.004281 0.005802 -0.081125 0.027381 0.023002 7 C -0.006971 0.003865 -0.003528 0.047738 0.064982 0.006145 8 H 0.012988 -0.040862 -0.014625 0.026273 -0.038427 0.004274 9 H 0.006585 0.007389 0.008763 0.036797 -0.019032 0.002144 10 C 0.060034 -0.043977 -0.118344 0.002754 0.009430 -0.001315 11 H 0.032289 -0.009794 -0.094349 0.002536 0.002180 -0.000279 12 C 0.261182 0.386590 0.540065 0.000656 -0.001693 0.001367 13 H 0.435884 -0.023807 -0.057118 0.003581 -0.001193 0.000187 14 H -0.023807 0.397583 -0.001032 0.000477 -0.000436 0.000222 15 H -0.057118 -0.001032 0.509105 -0.000673 -0.000892 -0.000049 16 O 0.003581 0.000477 -0.000673 8.807203 -0.133062 -0.006673 17 O -0.001193 -0.000436 -0.000892 -0.133062 8.379078 0.184849 18 H 0.000187 0.000222 -0.000049 -0.006673 0.184849 0.641236 19 O -0.008304 0.027281 0.024268 -0.000483 0.000080 0.000005 20 O 0.000422 0.002997 -0.016179 -0.000009 0.000023 0.000010 19 20 1 H -0.001339 0.002468 2 C 0.003826 0.004771 3 H -0.000724 0.000046 4 H 0.000730 0.000117 5 C 0.012710 -0.003776 6 H 0.001355 0.000913 7 C -0.028017 -0.040862 8 H 0.003880 -0.000305 9 H 0.004537 -0.008607 10 C -0.149317 -0.128150 11 H -0.028481 0.101222 12 C 0.069524 0.009524 13 H -0.008304 0.000422 14 H 0.027281 0.002997 15 H 0.024268 -0.016179 16 O -0.000483 -0.000009 17 O 0.000080 0.000023 18 H 0.000005 0.000010 19 O 8.612164 -0.287927 20 O -0.287927 8.763676 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002345 -0.002794 0.000891 -0.001700 -0.000125 0.001995 2 C -0.002794 0.004978 -0.000250 0.001247 0.000350 -0.002116 3 H 0.000891 -0.000250 0.000195 -0.000859 -0.000556 0.000287 4 H -0.001700 0.001247 -0.000859 0.002616 0.000174 -0.001965 5 C -0.000125 0.000350 -0.000556 0.000174 0.006493 -0.003680 6 H 0.001995 -0.002116 0.000287 -0.001965 -0.003680 0.008734 7 C -0.001644 -0.000945 -0.000311 -0.000402 -0.007293 -0.002669 8 H 0.000149 -0.003448 0.000011 -0.000500 0.009320 0.004176 9 H -0.002216 0.004021 -0.000289 0.001399 0.002724 -0.004125 10 C 0.002307 0.001570 0.000915 0.000191 -0.011246 -0.002848 11 H 0.000698 -0.001481 -0.000319 0.000264 0.001907 0.000168 12 C 0.000736 0.000974 -0.000131 -0.000175 -0.005266 0.000836 13 H 0.000107 -0.001175 0.000054 -0.000035 0.001840 0.000597 14 H 0.000297 0.000778 -0.000003 0.000034 -0.000858 -0.000082 15 H -0.000063 0.000656 0.000010 0.000016 -0.001154 -0.000253 16 O 0.000274 -0.000752 0.000225 -0.000370 0.001055 0.001371 17 O 0.000021 -0.000262 0.000047 -0.000062 0.000620 0.000400 18 H -0.000016 0.000091 -0.000010 0.000033 -0.000309 -0.000208 19 O -0.000700 -0.001145 -0.000020 0.000012 0.004506 0.000097 20 O 0.000529 0.000435 0.000008 -0.000036 -0.000877 0.000051 7 8 9 10 11 12 1 H -0.001644 0.000149 -0.002216 0.002307 0.000698 0.000736 2 C -0.000945 -0.003448 0.004021 0.001570 -0.001481 0.000974 3 H -0.000311 0.000011 -0.000289 0.000915 -0.000319 -0.000131 4 H -0.000402 -0.000500 0.001399 0.000191 0.000264 -0.000175 5 C -0.007293 0.009320 0.002724 -0.011246 0.001907 -0.005266 6 H -0.002669 0.004176 -0.004125 -0.002848 0.000168 0.000836 7 C 0.053656 -0.002879 0.005146 -0.027440 -0.018181 -0.003403 8 H -0.002879 -0.006960 -0.002872 -0.007048 -0.003701 0.009988 9 H 0.005146 -0.002872 0.023225 -0.018965 -0.001067 -0.005713 10 C -0.027440 -0.007048 -0.018965 0.026454 0.002096 0.021022 11 H -0.018181 -0.003701 -0.001067 0.002096 0.018467 0.007547 12 C -0.003403 0.009988 -0.005713 0.021022 0.007547 -0.000317 13 H 0.001663 -0.000811 0.000388 -0.009475 -0.004232 0.009107 14 H 0.002257 0.000694 -0.001164 -0.002083 0.002278 -0.004995 15 H -0.003063 0.001493 -0.000440 0.015112 0.003654 -0.008120 16 O 0.000093 0.000209 -0.002207 -0.000248 -0.000084 0.000691 17 O 0.000215 -0.000743 0.000042 -0.000179 -0.000132 0.000275 18 H 0.000078 0.000133 0.000037 0.000108 0.000025 -0.000068 19 O 0.029003 0.001848 0.002421 -0.018784 -0.012376 -0.014144 20 O -0.013459 -0.000077 0.000182 0.007415 0.006631 0.000055 13 14 15 16 17 18 1 H 0.000107 0.000297 -0.000063 0.000274 0.000021 -0.000016 2 C -0.001175 0.000778 0.000656 -0.000752 -0.000262 0.000091 3 H 0.000054 -0.000003 0.000010 0.000225 0.000047 -0.000010 4 H -0.000035 0.000034 0.000016 -0.000370 -0.000062 0.000033 5 C 0.001840 -0.000858 -0.001154 0.001055 0.000620 -0.000309 6 H 0.000597 -0.000082 -0.000253 0.001371 0.000400 -0.000208 7 C 0.001663 0.002257 -0.003063 0.000093 0.000215 0.000078 8 H -0.000811 0.000694 0.001493 0.000209 -0.000743 0.000133 9 H 0.000388 -0.001164 -0.000440 -0.002207 0.000042 0.000037 10 C -0.009475 -0.002083 0.015112 -0.000248 -0.000179 0.000108 11 H -0.004232 0.002278 0.003654 -0.000084 -0.000132 0.000025 12 C 0.009107 -0.004995 -0.008120 0.000691 0.000275 -0.000068 13 H -0.006325 0.000769 0.006284 -0.000156 -0.000078 0.000021 14 H 0.000769 0.004466 -0.003165 0.000148 0.000082 -0.000023 15 H 0.006284 -0.003165 -0.010106 0.000066 0.000041 -0.000008 16 O -0.000156 0.000148 0.000066 -0.000160 -0.000228 0.000086 17 O -0.000078 0.000082 0.000041 -0.000228 -0.000150 0.000105 18 H 0.000021 -0.000023 -0.000008 0.000086 0.000105 -0.000073 19 O 0.001066 0.006426 -0.009846 -0.000134 -0.000015 -0.000005 20 O 0.000913 -0.005124 0.006030 0.000046 -0.000005 0.000001 19 20 1 H -0.000700 0.000529 2 C -0.001145 0.000435 3 H -0.000020 0.000008 4 H 0.000012 -0.000036 5 C 0.004506 -0.000877 6 H 0.000097 0.000051 7 C 0.029003 -0.013459 8 H 0.001848 -0.000077 9 H 0.002421 0.000182 10 C -0.018784 0.007415 11 H -0.012376 0.006631 12 C -0.014144 0.000055 13 H 0.001066 0.000913 14 H 0.006426 -0.005124 15 H -0.009846 0.006030 16 O -0.000134 0.000046 17 O -0.000015 -0.000005 18 H -0.000005 0.000001 19 O 0.468694 -0.165328 20 O -0.165328 0.872860 Mulliken charges and spin densities: 1 2 1 H 0.321579 0.001091 2 C -0.993511 0.000732 3 H 0.266160 -0.000104 4 H 0.175741 -0.000118 5 C 0.767686 -0.002375 6 H 0.253954 0.000765 7 C -0.493486 0.010423 8 H 0.228017 -0.001016 9 H 0.251897 0.000527 10 C 0.624847 -0.021129 11 H 0.181903 0.002162 12 C -1.054508 0.008902 13 H 0.303529 0.000522 14 H 0.280959 0.000733 15 H 0.216432 -0.002856 16 O -0.519820 -0.000074 17 O -0.308467 -0.000007 18 H 0.153228 -0.000002 19 O -0.255767 0.291575 20 O -0.400374 0.710248 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.230031 0.001602 5 C 1.021640 -0.001611 7 C -0.013572 0.009934 10 C 0.806749 -0.018966 12 C -0.253588 0.007301 16 O -0.519820 -0.000074 17 O -0.155239 -0.000009 19 O -0.255767 0.291575 20 O -0.400374 0.710248 APT charges: 1 1 H 0.003765 2 C -0.004274 3 H 0.007424 4 H 0.003199 5 C 0.503997 6 H -0.060712 7 C -0.040642 8 H 0.015808 9 H -0.005799 10 C 0.454921 11 H -0.037813 12 C -0.031637 13 H 0.011817 14 H 0.007245 15 H 0.020605 16 O -0.341678 17 O -0.312694 18 H 0.247956 19 O -0.321084 20 O -0.120404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.010114 5 C 0.443285 7 C -0.030633 10 C 0.417108 12 C 0.008030 16 O -0.341678 17 O -0.064738 19 O -0.321084 20 O -0.120404 Electronic spatial extent (au): = 1626.9011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5421 Y= 1.8258 Z= 2.4115 Tot= 3.9511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.1366 YY= -54.5228 ZZ= -52.8214 XY= -1.6040 XZ= 2.0606 YZ= -2.2338 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3097 YY= 2.3042 ZZ= 4.0055 XY= -1.6040 XZ= 2.0606 YZ= -2.2338 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.9725 YYY= -5.0637 ZZZ= -3.6119 XYY= 2.7371 XXY= -3.0919 XXZ= 27.7198 XZZ= 2.7663 YZZ= -3.0461 YYZ= 1.6096 XYZ= -3.6873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1406.4881 YYYY= -358.6124 ZZZZ= -234.6484 XXXY= -62.9482 XXXZ= 44.3723 YYYX= -5.5076 YYYZ= -4.0600 ZZZX= 13.8509 ZZZY= -2.7789 XXYY= -280.7167 XXZZ= -257.5874 YYZZ= -96.2898 XXYZ= -25.2573 YYXZ= 10.0486 ZZXY= -8.2864 N-N= 4.897381679551D+02 E-N=-2.146265275367D+03 KE= 4.950170092319D+02 Exact polarizability: 98.077 -2.475 79.567 2.017 -1.458 73.443 Approx polarizability: 93.644 -4.008 87.642 2.074 -1.833 81.238 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00001 0.06558 0.02340 0.02187 2 C(13) 0.00025 0.27808 0.09923 0.09276 3 H(1) 0.00000 -0.01881 -0.00671 -0.00628 4 H(1) 0.00001 0.06184 0.02207 0.02063 5 C(13) -0.00077 -0.86896 -0.31007 -0.28985 6 H(1) 0.00008 0.35515 0.12673 0.11847 7 C(13) 0.00030 0.34057 0.12152 0.11360 8 H(1) -0.00014 -0.64258 -0.22929 -0.21434 9 H(1) -0.00005 -0.24228 -0.08645 -0.08081 10 C(13) -0.01039 -11.68333 -4.16890 -3.89714 11 H(1) 0.00295 13.20654 4.71242 4.40523 12 C(13) 0.00504 5.66994 2.02317 1.89129 13 H(1) -0.00014 -0.62774 -0.22399 -0.20939 14 H(1) -0.00019 -0.84830 -0.30269 -0.28296 15 H(1) -0.00032 -1.44656 -0.51617 -0.48252 16 O(17) -0.00002 0.01194 0.00426 0.00398 17 O(17) -0.00001 0.00662 0.00236 0.00221 18 H(1) 0.00000 -0.01085 -0.00387 -0.00362 19 O(17) 0.03988 -24.17693 -8.62693 -8.06456 20 O(17) 0.03954 -23.96750 -8.55220 -7.99470 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001181 0.000284 -0.001465 2 Atom 0.001741 -0.000447 -0.001294 3 Atom 0.001474 -0.000383 -0.001091 4 Atom 0.000928 -0.000250 -0.000678 5 Atom 0.002796 -0.001595 -0.001201 6 Atom 0.002169 -0.001284 -0.000885 7 Atom 0.010477 -0.005028 -0.005450 8 Atom 0.007639 -0.003545 -0.004094 9 Atom 0.008089 -0.004780 -0.003309 10 Atom 0.009953 -0.005254 -0.004699 11 Atom 0.004787 0.005456 -0.010243 12 Atom -0.006783 -0.013187 0.019970 13 Atom 0.000398 -0.001482 0.001084 14 Atom -0.001443 -0.003994 0.005437 15 Atom -0.004055 -0.005937 0.009992 16 Atom 0.000931 -0.000467 -0.000464 17 Atom 0.001439 -0.000723 -0.000716 18 Atom 0.000963 -0.000499 -0.000464 19 Atom -0.757391 -0.373314 1.130705 20 Atom -1.406728 -0.707682 2.114410 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002173 0.000500 0.000422 2 Atom 0.001616 0.000116 0.000051 3 Atom 0.001484 -0.000556 -0.000307 4 Atom 0.000864 0.000175 0.000088 5 Atom 0.000393 0.000485 -0.000124 6 Atom 0.000709 0.001380 0.000273 7 Atom -0.000327 0.002493 -0.000779 8 Atom -0.003521 0.001788 -0.000678 9 Atom 0.000685 -0.004075 -0.000195 10 Atom 0.008879 0.007625 0.007137 11 Atom 0.013696 0.001965 0.003241 12 Atom 0.000138 -0.002360 0.010146 13 Atom 0.002875 0.003494 0.003007 14 Atom -0.000855 0.006007 -0.001832 15 Atom 0.001480 0.005814 0.007654 16 Atom 0.000177 0.000071 0.000143 17 Atom -0.000472 0.000304 -0.000049 18 Atom -0.000218 0.000304 -0.000042 19 Atom 0.211621 -0.342620 -0.923758 20 Atom 0.317304 -0.653501 -1.676793 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0016 -0.833 -0.297 -0.278 -0.0128 -0.2088 0.9779 1 H(1) Bbb -0.0015 -0.792 -0.283 -0.264 -0.6414 0.7519 0.1521 Bcc 0.0030 1.625 0.580 0.542 0.7671 0.6253 0.1435 Baa -0.0013 -0.176 -0.063 -0.059 -0.4042 0.7232 0.5600 2 C(13) Bbb -0.0013 -0.173 -0.062 -0.058 0.2389 -0.5075 0.8279 Bcc 0.0026 0.349 0.125 0.116 0.8829 0.4685 0.0323 Baa -0.0012 -0.644 -0.230 -0.215 0.2204 -0.0332 0.9748 3 H(1) Bbb -0.0012 -0.643 -0.229 -0.214 -0.4589 0.8784 0.1337 Bcc 0.0024 1.287 0.459 0.429 0.8607 0.4768 -0.1784 Baa -0.0007 -0.378 -0.135 -0.126 -0.4687 0.8213 0.3253 4 H(1) Bbb -0.0007 -0.371 -0.132 -0.124 0.0743 -0.3303 0.9410 Bcc 0.0014 0.749 0.267 0.250 0.8802 0.4652 0.0937 Baa -0.0017 -0.227 -0.081 -0.076 -0.1192 0.9286 0.3514 5 C(13) Bbb -0.0012 -0.160 -0.057 -0.053 -0.0774 -0.3615 0.9291 Bcc 0.0029 0.387 0.138 0.129 0.9898 0.0836 0.1150 Baa -0.0014 -0.760 -0.271 -0.253 -0.1752 0.9833 -0.0491 6 H(1) Bbb -0.0014 -0.756 -0.270 -0.252 -0.3563 -0.0169 0.9342 Bcc 0.0028 1.515 0.541 0.505 0.9178 0.1812 0.3533 Baa -0.0063 -0.840 -0.300 -0.280 -0.1171 0.5092 0.8526 7 C(13) Bbb -0.0046 -0.619 -0.221 -0.207 0.1012 0.8602 -0.4998 Bcc 0.0109 1.459 0.521 0.487 0.9880 -0.0278 0.1522 Baa -0.0046 -2.480 -0.885 -0.827 0.1752 0.8572 0.4843 8 H(1) Bbb -0.0043 -2.287 -0.816 -0.763 -0.2578 -0.4348 0.8628 Bcc 0.0089 4.767 1.701 1.590 0.9502 -0.2760 0.1448 Baa -0.0048 -2.571 -0.917 -0.858 -0.0820 0.9923 -0.0929 9 H(1) Bbb -0.0046 -2.461 -0.878 -0.821 0.2980 0.1134 0.9478 Bcc 0.0094 5.032 1.796 1.679 0.9511 0.0500 -0.3050 Baa -0.0122 -1.639 -0.585 -0.547 -0.0869 0.7650 -0.6382 10 C(13) Bbb -0.0062 -0.826 -0.295 -0.275 -0.5778 0.4832 0.6578 Bcc 0.0184 2.465 0.880 0.822 0.8116 0.4259 0.4000 Baa -0.0110 -5.871 -2.095 -1.958 0.1559 -0.3141 0.9365 11 H(1) Bbb -0.0083 -4.418 -1.576 -1.474 0.7065 -0.6271 -0.3280 Bcc 0.0193 10.289 3.671 3.432 0.6903 0.7128 0.1242 Baa -0.0161 -2.162 -0.771 -0.721 -0.0837 0.9578 -0.2748 12 C(13) Bbb -0.0069 -0.924 -0.330 -0.308 0.9937 0.1010 0.0492 Bcc 0.0230 3.086 1.101 1.029 -0.0748 0.2690 0.9602 Baa -0.0037 -1.962 -0.700 -0.654 -0.3896 0.8805 -0.2702 13 H(1) Bbb -0.0028 -1.472 -0.525 -0.491 -0.6998 -0.0923 0.7083 Bcc 0.0064 3.434 1.225 1.146 0.5987 0.4650 0.6521 Baa -0.0050 -2.653 -0.947 -0.885 0.8181 -0.2527 -0.5166 14 H(1) Bbb -0.0043 -2.270 -0.810 -0.757 0.2941 0.9558 -0.0017 Bcc 0.0092 4.922 1.756 1.642 0.4942 -0.1506 0.8562 Baa -0.0092 -4.907 -1.751 -1.637 0.2189 0.8817 -0.4180 15 H(1) Bbb -0.0057 -3.062 -1.093 -1.021 0.9288 -0.3196 -0.1878 Bcc 0.0149 7.970 2.844 2.658 0.2991 0.3471 0.8888 Baa -0.0006 0.044 0.016 0.015 -0.0527 0.7312 -0.6801 16 O(17) Bbb -0.0003 0.025 0.009 0.008 -0.1337 0.6698 0.7304 Bcc 0.0010 -0.069 -0.025 -0.023 0.9896 0.1294 0.0625 Baa -0.0008 0.060 0.021 0.020 0.2263 0.9517 -0.2073 17 O(17) Bbb -0.0008 0.055 0.019 0.018 -0.0845 0.2312 0.9692 Bcc 0.0016 -0.114 -0.041 -0.038 0.9704 -0.2019 0.1327 Baa -0.0005 -0.284 -0.101 -0.095 0.2130 0.8853 -0.4133 18 H(1) Bbb -0.0005 -0.280 -0.100 -0.093 -0.1166 0.4430 0.8889 Bcc 0.0011 0.564 0.201 0.188 0.9701 -0.1412 0.1976 Baa -0.8622 62.390 22.262 20.811 0.7434 -0.6465 -0.1718 19 O(17) Bbb -0.7746 56.048 19.999 18.696 0.6482 0.6329 0.4234 Bcc 1.6368 -118.438 -42.261 -39.507 -0.1650 -0.4261 0.8895 Baa -1.5294 110.667 39.489 36.915 0.9491 -0.3140 0.0257 20 O(17) Bbb -1.4848 107.439 38.337 35.838 0.2701 0.8531 0.4465 Bcc 3.0142 -218.106 -77.826 -72.752 -0.1621 -0.4168 0.8944 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.7789 -0.0012 -0.0009 0.0008 4.9958 9.6938 Low frequencies --- 52.7275 68.3064 111.6476 Diagonal vibrational polarizability: 38.3151599 13.7828687 33.8462454 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 -- 52.7218 68.3007 111.6461 Red. masses -- 3.5483 4.6482 5.6360 Frc consts -- 0.0058 0.0128 0.0414 IR Inten -- 0.0146 1.1708 0.7391 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.05 0.28 -0.09 -0.07 0.09 0.03 0.10 -0.22 2 6 -0.04 -0.01 0.19 -0.15 -0.06 -0.05 0.10 0.08 -0.06 3 1 -0.09 0.08 0.20 -0.37 -0.11 -0.05 0.26 0.03 -0.07 4 1 -0.02 -0.03 0.19 -0.10 -0.01 -0.26 0.05 0.09 0.05 5 6 0.00 -0.05 0.08 0.00 -0.04 0.02 0.00 0.10 -0.01 6 1 0.03 -0.14 0.07 0.12 0.01 0.02 -0.04 0.13 -0.01 7 6 0.01 -0.03 0.04 0.00 -0.15 0.18 -0.01 0.14 -0.03 8 1 -0.05 -0.02 0.10 0.02 -0.11 0.33 0.05 0.11 -0.15 9 1 0.07 -0.09 0.05 -0.02 -0.31 0.18 -0.08 0.25 -0.03 10 6 0.00 0.03 -0.06 0.01 -0.07 0.10 -0.02 -0.01 0.11 11 1 0.00 -0.04 -0.24 0.09 -0.07 0.07 -0.20 -0.04 0.12 12 6 -0.03 0.29 -0.07 -0.06 -0.03 0.09 0.11 -0.03 0.13 13 1 -0.04 0.38 -0.19 0.03 -0.12 0.12 0.02 0.08 0.07 14 1 -0.03 0.37 0.10 -0.23 -0.06 0.11 0.30 0.01 0.12 15 1 -0.03 0.33 -0.14 -0.04 0.13 0.04 0.09 -0.20 0.22 16 8 0.00 0.02 0.00 -0.01 0.03 -0.08 -0.02 0.01 0.04 17 8 0.02 -0.05 -0.18 0.16 0.06 -0.05 -0.24 -0.06 -0.08 18 1 0.02 -0.13 -0.17 0.21 0.13 -0.14 -0.27 -0.22 0.00 19 8 0.02 -0.09 0.08 -0.03 -0.01 0.08 0.04 -0.15 0.23 20 8 0.01 -0.10 -0.04 0.06 0.22 -0.24 0.08 -0.02 -0.30 4 5 6 A A A Frequencies -- 129.4470 167.7301 211.7159 Red. masses -- 3.6215 4.0975 1.4989 Frc consts -- 0.0358 0.0679 0.0396 IR Inten -- 0.7101 7.6493 12.5596 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.10 -0.09 0.20 0.06 0.08 -0.18 -0.07 -0.49 2 6 0.03 0.02 -0.14 0.18 0.03 0.07 0.07 -0.02 -0.03 3 1 -0.12 -0.14 -0.14 0.21 0.10 0.07 0.61 -0.12 -0.06 4 1 0.10 0.03 -0.34 0.20 -0.07 0.13 -0.14 0.09 0.38 5 6 0.05 0.08 0.06 0.06 0.01 -0.02 0.00 -0.01 0.01 6 1 0.10 0.22 0.07 0.20 -0.07 -0.03 -0.03 0.01 0.02 7 6 0.05 0.00 0.19 -0.06 0.12 0.07 -0.02 0.00 0.01 8 1 0.04 0.05 0.34 -0.07 0.10 0.02 0.00 0.00 0.00 9 1 0.06 -0.16 0.19 -0.11 0.14 0.06 -0.03 0.00 0.01 10 6 0.02 0.04 0.06 -0.07 0.08 0.08 -0.03 -0.01 0.01 11 1 0.10 0.06 0.08 -0.11 0.08 0.10 -0.04 -0.02 0.00 12 6 -0.17 -0.02 0.04 -0.15 0.02 0.07 -0.07 0.00 0.01 13 1 -0.13 -0.13 0.16 -0.08 -0.08 0.14 -0.05 -0.02 0.03 14 1 -0.35 -0.08 0.01 -0.28 -0.03 0.02 -0.12 -0.01 0.02 15 1 -0.17 0.09 -0.08 -0.13 0.11 0.03 -0.07 0.04 -0.03 16 8 0.03 0.03 0.06 -0.09 -0.13 -0.23 0.03 0.03 0.03 17 8 -0.12 -0.07 -0.15 0.09 0.03 0.11 0.10 0.00 -0.08 18 1 -0.14 -0.24 -0.10 0.42 0.16 -0.34 -0.17 0.07 0.25 19 8 0.10 0.07 -0.12 0.03 0.01 0.00 -0.05 -0.01 0.02 20 8 0.04 -0.11 0.05 -0.03 -0.14 -0.08 -0.04 0.02 0.01 7 8 9 A A A Frequencies -- 226.3130 246.1102 273.5517 Red. masses -- 1.1066 1.1200 2.2888 Frc consts -- 0.0334 0.0400 0.1009 IR Inten -- 91.9120 1.1049 10.1247 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.06 -0.23 0.02 0.00 -0.01 0.39 0.18 0.23 2 6 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.13 -0.01 -0.05 3 1 0.23 -0.05 -0.02 -0.02 -0.05 -0.02 -0.24 -0.04 -0.04 4 1 -0.14 0.09 0.19 0.02 -0.02 -0.05 0.35 -0.20 -0.40 5 6 0.00 0.01 0.02 0.00 -0.01 0.02 0.01 0.01 0.02 6 1 -0.01 0.01 0.02 0.00 0.01 0.02 -0.08 0.04 0.02 7 6 0.01 -0.02 0.01 -0.01 0.00 0.03 -0.01 0.04 -0.06 8 1 0.02 -0.01 0.03 -0.03 0.00 0.04 -0.01 0.02 -0.13 9 1 0.03 -0.04 0.01 -0.01 -0.01 0.03 -0.01 0.12 -0.05 10 6 0.01 -0.02 -0.01 -0.01 0.01 0.02 -0.06 -0.01 -0.02 11 1 0.02 -0.02 -0.02 -0.01 0.02 0.04 -0.10 -0.02 -0.03 12 6 0.01 0.00 -0.01 -0.01 0.00 0.02 -0.06 -0.02 -0.02 13 1 -0.02 0.03 -0.03 -0.41 0.41 -0.06 -0.05 -0.04 0.00 14 1 0.05 0.01 0.00 0.54 0.17 0.11 -0.08 -0.04 -0.04 15 1 0.00 -0.03 -0.02 -0.14 -0.53 0.02 -0.06 -0.02 -0.03 16 8 0.00 0.02 0.02 -0.01 -0.01 0.00 0.08 0.06 0.13 17 8 -0.05 0.00 0.03 0.04 -0.01 -0.02 0.09 -0.01 -0.03 18 1 0.54 -0.22 -0.67 0.02 0.02 0.01 0.32 -0.15 -0.30 19 8 0.00 0.00 -0.01 0.00 0.03 -0.04 -0.11 -0.05 0.06 20 8 0.01 0.02 0.02 -0.01 0.00 -0.01 -0.09 0.02 -0.01 10 11 12 A A A Frequencies -- 307.2553 348.0526 413.9850 Red. masses -- 3.5066 2.6128 3.7546 Frc consts -- 0.1950 0.1865 0.3791 IR Inten -- 0.6243 3.9261 0.9956 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.14 0.14 0.17 0.15 -0.02 -0.34 -0.27 0.07 2 6 0.13 0.11 0.06 0.11 0.03 0.02 -0.12 0.10 0.01 3 1 0.14 0.24 0.07 0.16 0.00 0.02 -0.18 0.19 0.02 4 1 0.18 -0.02 0.12 0.17 -0.09 0.03 -0.32 0.45 0.06 5 6 0.05 0.07 -0.04 -0.01 0.04 0.06 0.22 0.06 -0.05 6 1 0.11 0.06 -0.04 0.06 0.08 0.06 0.30 0.07 -0.05 7 6 0.08 -0.08 0.05 -0.01 -0.08 0.14 0.08 0.06 0.06 8 1 0.22 -0.02 0.20 0.00 0.01 0.41 0.07 0.09 0.13 9 1 0.11 -0.23 0.05 0.10 -0.35 0.15 0.10 -0.04 0.06 10 6 0.03 -0.15 -0.06 -0.04 -0.02 -0.04 -0.03 0.04 -0.01 11 1 0.05 -0.18 -0.14 0.02 -0.01 -0.04 -0.08 0.03 -0.02 12 6 -0.13 -0.05 -0.09 0.20 -0.01 -0.01 0.00 -0.02 -0.01 13 1 -0.35 0.13 -0.08 0.37 -0.06 -0.18 -0.02 -0.01 0.00 14 1 -0.01 0.04 0.04 0.26 -0.02 -0.07 0.08 -0.03 -0.08 15 1 -0.22 -0.22 -0.28 0.28 0.07 0.27 -0.01 -0.10 0.05 16 8 -0.01 0.00 -0.11 -0.06 0.03 -0.01 0.22 -0.07 -0.04 17 8 -0.12 0.05 0.03 -0.02 0.04 -0.02 -0.01 -0.10 0.04 18 1 -0.18 0.07 0.10 -0.06 0.07 0.03 -0.03 -0.19 0.08 19 8 -0.06 -0.13 0.04 -0.09 0.02 -0.09 -0.13 0.01 0.02 20 8 0.05 0.14 0.09 -0.12 -0.05 -0.05 -0.16 -0.03 -0.04 13 14 15 A A A Frequencies -- 433.8648 477.1629 524.8164 Red. masses -- 3.5352 2.5667 3.3478 Frc consts -- 0.3921 0.3443 0.5433 IR Inten -- 2.1457 2.0648 6.4168 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.01 0.15 -0.05 0.02 -0.06 -0.01 0.16 0.12 2 6 0.05 0.01 0.03 -0.02 0.04 -0.02 -0.02 0.23 -0.02 3 1 0.09 0.27 0.04 -0.09 -0.11 -0.03 0.01 0.54 0.00 4 1 0.08 -0.15 0.17 -0.04 0.15 -0.14 -0.02 0.11 0.16 5 6 0.00 -0.06 -0.19 0.03 0.06 0.10 -0.12 0.10 -0.14 6 1 -0.10 -0.10 -0.19 0.08 0.07 0.10 -0.26 0.22 -0.13 7 6 -0.02 -0.15 -0.09 0.05 0.10 0.00 -0.08 -0.03 0.00 8 1 0.08 -0.15 -0.12 0.21 0.00 -0.34 0.01 0.07 0.32 9 1 -0.28 -0.13 -0.11 0.07 0.45 0.00 -0.18 -0.36 0.00 10 6 0.03 -0.11 0.15 -0.04 -0.18 0.06 -0.03 -0.01 0.00 11 1 0.16 -0.05 0.20 -0.08 -0.17 0.09 -0.03 -0.01 0.00 12 6 -0.03 0.09 0.18 0.02 0.07 0.07 0.01 0.00 0.01 13 1 -0.03 0.19 0.02 0.16 0.14 -0.23 0.05 -0.01 -0.02 14 1 -0.09 0.20 0.45 -0.04 0.19 0.37 0.01 0.00 0.01 15 1 -0.03 0.21 0.06 0.09 0.29 0.11 0.03 0.02 0.06 16 8 0.14 0.08 0.02 -0.06 -0.05 -0.01 -0.05 -0.09 0.09 17 8 -0.08 0.06 0.02 0.04 -0.05 -0.01 0.14 -0.17 -0.01 18 1 -0.02 -0.09 -0.03 0.01 0.02 0.02 0.15 -0.08 -0.04 19 8 -0.02 0.07 -0.10 -0.04 -0.08 -0.16 0.04 -0.01 -0.02 20 8 -0.07 -0.05 -0.04 0.01 0.06 0.03 0.06 0.02 0.02 16 17 18 A A A Frequencies -- 605.5229 837.4889 876.7407 Red. masses -- 3.5039 2.6305 2.1356 Frc consts -- 0.7569 1.0870 0.9672 IR Inten -- 12.4873 4.6625 1.1703 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.16 -0.07 -0.05 -0.31 0.15 0.05 0.46 -0.27 2 6 -0.01 0.09 -0.02 0.01 -0.12 0.01 -0.03 0.13 0.03 3 1 0.02 0.01 -0.02 -0.06 0.04 0.02 0.06 -0.29 0.00 4 1 0.00 0.07 -0.04 -0.05 -0.07 0.09 0.08 0.08 -0.21 5 6 -0.04 0.06 0.07 0.01 0.01 -0.08 -0.03 -0.01 0.10 6 1 -0.09 0.10 0.08 -0.17 0.05 -0.07 0.02 -0.26 0.08 7 6 0.17 -0.09 -0.08 0.11 0.12 -0.06 -0.01 -0.10 -0.08 8 1 0.33 -0.12 -0.24 0.11 0.26 0.41 -0.15 -0.11 -0.06 9 1 0.24 0.14 -0.07 0.18 -0.35 -0.05 0.11 -0.10 -0.07 10 6 0.22 -0.04 0.02 0.11 0.09 -0.01 0.00 0.09 -0.06 11 1 0.44 0.02 0.05 -0.15 0.02 -0.05 -0.02 0.01 -0.21 12 6 0.01 0.00 0.00 0.03 0.04 0.13 -0.01 0.06 0.14 13 1 -0.19 0.04 0.21 -0.12 -0.03 0.46 -0.04 -0.09 0.42 14 1 -0.15 0.01 0.09 -0.11 -0.04 0.03 0.01 -0.08 -0.16 15 1 -0.08 -0.03 -0.39 -0.04 -0.05 -0.08 -0.04 -0.13 0.22 16 8 -0.14 -0.05 0.00 -0.08 -0.01 0.05 0.06 0.01 -0.06 17 8 0.04 -0.04 -0.01 0.01 0.02 -0.02 0.00 -0.03 0.02 18 1 0.02 0.08 -0.01 0.01 0.06 -0.03 -0.01 -0.04 0.03 19 8 -0.04 0.13 0.10 -0.07 -0.13 -0.09 -0.02 -0.07 -0.05 20 8 -0.14 -0.08 -0.06 -0.02 0.03 0.01 0.02 0.01 0.01 19 20 21 A A A Frequencies -- 902.7823 915.5116 938.1514 Red. masses -- 1.5769 2.0594 2.1189 Frc consts -- 0.7572 1.0170 1.0988 IR Inten -- 4.2484 4.7233 7.9433 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.00 0.12 -0.06 -0.32 0.17 -0.14 -0.28 0.01 2 6 -0.02 0.00 -0.05 0.05 -0.01 -0.04 0.11 0.10 -0.01 3 1 0.08 0.33 -0.03 -0.08 0.25 -0.02 -0.19 -0.02 -0.01 4 1 0.00 -0.20 0.19 -0.08 0.17 0.06 -0.10 0.62 -0.21 5 6 -0.01 -0.03 -0.03 0.08 -0.01 -0.01 0.13 -0.07 0.04 6 1 0.10 0.22 -0.02 0.03 0.19 0.01 0.05 -0.13 0.05 7 6 -0.03 -0.04 0.12 0.09 -0.10 -0.04 -0.13 -0.05 -0.03 8 1 -0.09 -0.19 -0.37 0.13 -0.14 -0.20 -0.32 -0.07 -0.02 9 1 -0.15 0.48 0.12 0.22 0.06 -0.04 -0.27 -0.09 -0.03 10 6 0.08 0.06 0.04 -0.12 0.00 -0.09 0.06 0.02 0.04 11 1 0.18 -0.02 -0.18 0.01 -0.04 -0.24 0.00 0.02 0.08 12 6 0.02 0.05 -0.03 -0.09 0.04 0.09 0.05 -0.01 -0.03 13 1 -0.01 -0.08 0.22 0.12 -0.10 0.01 -0.08 0.04 0.09 14 1 0.05 -0.07 -0.30 0.16 -0.03 -0.18 -0.09 0.00 0.05 15 1 -0.01 -0.12 0.01 -0.01 -0.08 0.59 -0.01 0.01 -0.29 16 8 0.00 0.00 0.01 -0.08 -0.03 0.05 -0.07 -0.04 0.07 17 8 0.00 0.00 0.00 0.00 0.05 -0.03 -0.01 0.08 -0.03 18 1 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.01 0.05 -0.02 19 8 -0.04 -0.08 -0.05 0.04 0.05 0.03 -0.02 -0.03 -0.02 20 8 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1021.7173 1027.4272 1068.4159 Red. masses -- 2.4033 1.9324 2.3303 Frc consts -- 1.4782 1.2018 1.5672 IR Inten -- 1.4447 3.7628 26.2727 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.29 -0.01 0.03 -0.15 0.16 -0.04 -0.22 0.09 2 6 0.08 -0.05 0.05 0.02 -0.01 -0.06 0.03 -0.07 0.02 3 1 -0.16 -0.30 0.05 0.03 0.32 -0.04 -0.07 -0.05 0.03 4 1 -0.04 0.32 -0.16 -0.03 -0.07 0.16 -0.03 0.03 0.05 5 6 0.01 0.04 -0.05 0.04 -0.02 0.06 -0.05 0.14 0.04 6 1 -0.08 -0.12 -0.05 0.18 0.28 0.07 0.01 0.29 0.04 7 6 -0.03 0.00 0.01 -0.03 -0.04 -0.02 -0.12 0.00 0.00 8 1 0.32 0.03 0.00 -0.41 -0.09 -0.07 0.13 0.02 -0.02 9 1 -0.38 0.00 -0.01 0.36 0.00 -0.01 -0.05 0.03 0.01 10 6 0.02 -0.03 0.05 -0.03 0.02 -0.07 -0.07 -0.14 -0.08 11 1 0.22 -0.09 -0.17 -0.22 0.07 0.13 0.05 -0.18 -0.25 12 6 -0.02 0.05 -0.04 0.05 -0.04 0.05 0.11 0.07 0.05 13 1 0.06 -0.09 0.07 -0.11 0.10 0.06 -0.18 -0.03 0.59 14 1 0.11 -0.05 -0.33 -0.16 0.04 0.34 -0.20 -0.10 -0.14 15 1 -0.01 -0.11 0.18 0.00 0.09 -0.28 -0.05 -0.18 -0.34 16 8 -0.05 0.19 -0.05 -0.03 0.15 -0.06 0.07 -0.06 -0.02 17 8 0.01 -0.17 0.06 0.00 -0.12 0.05 0.00 0.04 -0.01 18 1 0.00 0.10 0.03 -0.01 0.06 0.04 0.01 -0.09 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.06 0.01 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1135.9964 1162.1601 1185.0037 Red. masses -- 2.6026 2.2054 2.0946 Frc consts -- 1.9789 1.7550 1.7330 IR Inten -- 15.7613 4.7364 39.2947 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.22 0.11 0.03 0.04 0.03 0.10 0.34 -0.04 2 6 0.03 -0.09 0.03 -0.02 -0.01 -0.01 -0.12 -0.02 0.03 3 1 -0.07 -0.11 0.04 0.05 0.04 0.00 0.26 -0.14 0.01 4 1 -0.05 0.02 0.08 0.02 -0.13 0.06 0.11 -0.43 0.02 5 6 -0.04 0.22 0.09 0.04 0.03 0.05 0.22 0.04 -0.02 6 1 -0.04 0.56 0.10 0.03 0.17 0.06 0.33 0.25 0.00 7 6 -0.07 -0.10 -0.10 0.08 -0.09 -0.10 -0.06 0.04 -0.06 8 1 -0.12 -0.08 -0.03 0.11 -0.06 0.01 -0.23 0.06 0.07 9 1 -0.17 -0.10 -0.10 0.07 -0.19 -0.09 -0.36 -0.20 -0.08 10 6 0.10 0.12 0.03 -0.11 0.01 0.21 0.04 -0.08 -0.03 11 1 0.21 0.17 0.10 -0.53 0.02 0.41 0.14 -0.10 -0.14 12 6 -0.08 -0.06 -0.01 0.04 0.09 -0.11 -0.02 0.02 0.02 13 1 0.10 0.02 -0.36 -0.01 -0.04 0.15 0.04 -0.05 0.04 14 1 0.15 0.08 0.14 -0.01 -0.09 -0.48 0.04 0.00 -0.05 15 1 0.04 0.16 0.27 -0.03 -0.13 -0.18 -0.02 -0.05 0.10 16 8 0.05 -0.05 -0.04 -0.01 -0.01 -0.01 -0.08 0.01 0.05 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 18 1 0.01 -0.07 0.01 0.00 0.02 0.00 0.00 0.11 -0.02 19 8 -0.05 -0.05 -0.01 -0.01 0.00 -0.03 0.01 0.02 0.01 20 8 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1197.9612 1272.1336 1280.8891 Red. masses -- 2.1825 5.2715 1.5779 Frc consts -- 1.8454 5.0263 1.5253 IR Inten -- 2.2066 15.8294 1.8893 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 -0.09 0.19 -0.07 -0.06 -0.07 -0.08 -0.03 -0.12 2 6 0.01 0.01 -0.13 0.03 0.00 0.05 0.02 0.01 0.06 3 1 0.00 0.50 -0.09 -0.08 -0.17 0.04 -0.07 -0.18 0.05 4 1 -0.10 -0.02 0.22 0.03 0.09 -0.08 0.04 0.09 -0.12 5 6 -0.04 -0.07 0.17 -0.05 0.02 -0.04 -0.05 -0.01 -0.09 6 1 -0.08 -0.24 0.17 -0.12 0.30 -0.03 0.10 0.24 -0.09 7 6 -0.05 0.10 -0.08 0.04 0.00 0.00 -0.03 0.04 0.01 8 1 -0.13 0.20 0.27 -0.66 -0.08 -0.05 -0.54 0.00 0.01 9 1 -0.02 -0.24 -0.07 0.10 0.00 0.01 0.62 0.04 0.03 10 6 0.09 -0.11 0.05 0.04 -0.05 0.02 0.08 -0.09 0.03 11 1 0.24 -0.12 -0.04 -0.14 -0.03 0.15 -0.04 -0.08 0.12 12 6 -0.06 0.05 -0.02 -0.03 0.03 -0.01 -0.04 0.05 -0.01 13 1 0.12 -0.11 -0.02 0.08 -0.06 -0.03 0.12 -0.11 0.01 14 1 0.13 -0.01 -0.24 0.05 -0.01 -0.13 0.11 0.00 -0.18 15 1 -0.02 -0.08 0.25 -0.03 -0.06 0.07 -0.04 -0.09 0.12 16 8 0.04 0.01 -0.04 0.01 -0.01 -0.01 0.01 0.00 0.01 17 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.07 0.03 0.00 0.00 -0.01 0.01 -0.01 0.00 19 8 0.01 0.01 0.01 0.35 -0.13 -0.01 -0.07 0.05 0.01 20 8 -0.02 0.00 0.00 -0.34 0.14 0.01 0.06 -0.03 -0.01 31 32 33 A A A Frequencies -- 1320.7004 1366.7604 1371.9353 Red. masses -- 1.2959 1.2593 1.3005 Frc consts -- 1.3318 1.3860 1.4422 IR Inten -- 0.7405 5.9604 5.7712 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.06 -0.02 -0.05 -0.16 0.07 0.00 -0.11 0.13 2 6 -0.01 -0.01 0.00 0.01 0.01 -0.03 0.00 0.00 -0.03 3 1 0.03 0.03 0.00 -0.03 -0.05 -0.03 0.01 -0.08 -0.03 4 1 -0.02 0.02 -0.01 0.03 -0.15 0.10 -0.01 -0.11 0.12 5 6 0.01 -0.01 -0.02 -0.03 0.09 -0.01 0.02 0.10 -0.01 6 1 0.42 -0.06 -0.04 0.52 -0.47 -0.05 -0.05 -0.48 -0.03 7 6 -0.11 0.00 -0.04 -0.04 -0.03 0.00 0.02 -0.02 0.04 8 1 0.41 0.07 0.06 0.07 -0.02 0.00 -0.19 -0.07 -0.07 9 1 0.50 0.00 -0.01 0.06 0.06 0.00 -0.09 0.05 0.03 10 6 -0.04 0.03 0.03 0.08 0.01 0.01 0.00 -0.04 -0.09 11 1 0.50 0.22 0.20 -0.49 -0.21 -0.22 0.11 0.31 0.64 12 6 0.00 0.01 0.00 -0.03 -0.01 0.02 0.00 0.05 -0.02 13 1 0.01 0.03 -0.05 0.09 -0.04 -0.10 -0.01 -0.08 0.19 14 1 0.00 -0.03 -0.08 0.11 0.01 0.00 -0.04 0.05 0.02 15 1 -0.02 -0.02 -0.07 -0.03 0.03 -0.07 0.00 -0.11 0.18 16 8 -0.01 0.01 0.02 -0.02 0.00 0.03 0.00 -0.01 0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 -0.05 0.01 0.00 -0.15 0.05 0.00 0.12 -0.03 19 8 0.03 -0.05 -0.01 0.02 0.02 0.00 -0.01 -0.02 0.01 20 8 -0.02 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1389.0609 1405.3478 1418.2822 Red. masses -- 1.2596 1.2550 1.3141 Frc consts -- 1.4320 1.4604 1.5574 IR Inten -- 20.7349 31.7477 21.5351 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.08 -0.11 -0.08 -0.18 0.10 0.05 0.11 -0.09 2 6 0.01 0.00 0.02 0.00 0.04 -0.02 0.01 -0.03 0.01 3 1 -0.04 0.07 0.02 -0.01 -0.21 -0.02 -0.07 0.13 0.02 4 1 0.00 0.09 -0.07 0.06 -0.16 0.09 -0.06 0.11 0.00 5 6 -0.03 -0.08 0.01 0.00 0.02 -0.01 -0.02 0.01 0.00 6 1 0.25 0.33 0.02 0.03 -0.09 -0.02 0.09 0.00 0.00 7 6 -0.01 0.01 0.01 0.07 0.02 -0.01 0.04 0.01 0.01 8 1 0.28 0.03 0.01 -0.31 -0.02 -0.05 -0.09 -0.03 -0.06 9 1 -0.26 -0.01 0.00 -0.05 -0.09 -0.02 -0.22 -0.05 0.00 10 6 0.06 -0.02 -0.08 -0.07 0.01 0.04 0.00 -0.01 -0.06 11 1 -0.28 0.12 0.38 0.37 0.02 -0.13 0.04 0.11 0.18 12 6 -0.02 0.03 -0.02 0.02 -0.01 0.00 -0.02 0.02 0.14 13 1 0.02 -0.09 0.15 -0.05 0.08 -0.05 0.25 0.12 -0.44 14 1 0.03 0.07 0.07 -0.08 -0.05 -0.03 0.08 -0.22 -0.45 15 1 0.00 -0.05 0.16 0.01 0.00 -0.07 -0.16 -0.04 -0.48 16 8 -0.02 0.02 -0.02 -0.04 0.02 -0.02 0.00 0.00 0.00 17 8 0.02 0.02 0.01 0.03 0.03 0.01 0.00 0.00 0.00 18 1 0.01 -0.55 0.16 0.01 -0.71 0.21 0.00 0.03 -0.01 19 8 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1424.1067 1427.6749 1491.2765 Red. masses -- 1.3580 1.3851 1.0563 Frc consts -- 1.6227 1.6633 1.3840 IR Inten -- 44.3803 12.0101 2.0804 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.17 -0.20 -0.20 -0.35 0.17 0.24 0.12 0.32 2 6 0.03 -0.06 0.02 0.02 0.13 -0.03 -0.01 -0.01 -0.02 3 1 -0.16 0.25 0.04 -0.08 -0.45 -0.05 0.20 -0.19 -0.03 4 1 -0.11 0.22 -0.02 0.15 -0.30 0.19 -0.18 0.26 0.06 5 6 -0.09 0.02 0.00 -0.07 -0.09 0.02 -0.02 -0.01 -0.01 6 1 0.63 -0.03 -0.03 0.32 0.29 0.03 0.03 0.03 -0.01 7 6 0.10 0.01 -0.03 0.03 0.03 -0.01 0.02 0.02 0.01 8 1 -0.28 0.00 0.03 0.10 0.03 -0.01 -0.02 -0.05 -0.18 9 1 -0.26 -0.06 -0.04 -0.18 -0.10 -0.02 0.00 -0.19 0.01 10 6 -0.05 0.00 0.03 -0.01 0.00 -0.02 -0.03 0.01 0.01 11 1 0.19 -0.01 -0.10 0.07 0.06 0.07 0.05 0.00 -0.03 12 6 0.02 0.00 -0.05 0.00 0.00 0.01 -0.03 0.00 -0.01 13 1 -0.10 -0.01 0.14 0.02 0.00 -0.02 0.20 -0.33 0.22 14 1 -0.13 0.05 0.17 0.02 -0.01 -0.03 0.45 0.19 0.16 15 1 0.05 -0.06 0.14 -0.02 0.00 -0.05 -0.05 0.12 -0.29 16 8 0.01 -0.01 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.20 -0.06 -0.01 0.38 -0.12 0.00 -0.01 0.00 19 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1495.1574 1498.3383 1506.5219 Red. masses -- 1.0618 1.0649 1.0511 Frc consts -- 1.3985 1.4085 1.4056 IR Inten -- 1.3901 3.2914 6.1072 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 -0.03 0.42 -0.25 -0.19 -0.23 -0.13 -0.21 0.06 2 6 -0.03 0.00 -0.01 0.00 0.01 0.03 -0.02 0.00 0.02 3 1 0.45 -0.15 -0.03 0.02 0.24 0.03 0.38 0.18 0.01 4 1 -0.08 0.24 -0.18 0.21 -0.21 -0.25 0.15 -0.01 -0.43 5 6 -0.03 -0.01 -0.01 0.01 0.01 0.02 -0.03 0.01 0.01 6 1 0.08 0.05 -0.01 -0.05 -0.03 0.02 0.10 -0.04 0.00 7 6 0.02 -0.03 -0.03 0.02 -0.03 -0.02 0.01 0.00 0.00 8 1 -0.06 0.09 0.36 -0.04 0.07 0.28 -0.05 0.00 0.01 9 1 -0.06 0.36 -0.02 -0.07 0.28 -0.02 -0.05 0.00 0.00 10 6 0.01 0.00 0.00 -0.04 0.01 0.00 0.00 -0.02 -0.01 11 1 -0.03 -0.01 -0.01 0.11 0.03 -0.03 0.02 0.02 0.08 12 6 0.02 0.02 0.01 -0.02 0.02 0.00 -0.01 -0.03 0.01 13 1 0.07 0.06 -0.16 0.33 -0.33 0.07 -0.30 0.15 0.15 14 1 -0.27 -0.05 0.01 0.19 0.17 0.23 0.27 -0.07 -0.24 15 1 -0.04 -0.25 0.07 -0.12 -0.18 -0.26 0.12 0.49 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1517.6502 3034.8314 3058.0625 Red. masses -- 1.0677 1.0833 1.0365 Frc consts -- 1.4490 5.8787 5.7108 IR Inten -- 12.7681 21.1071 12.5430 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 0.17 -0.05 0.03 -0.01 -0.01 0.02 -0.02 -0.01 2 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 1 -0.30 -0.16 -0.01 0.00 0.00 -0.07 0.00 0.00 0.05 4 1 -0.12 0.01 0.34 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 5 6 0.02 -0.01 -0.01 0.00 0.00 -0.08 0.00 0.00 0.01 6 1 -0.02 0.03 -0.01 0.02 -0.04 0.98 0.00 0.00 -0.10 7 6 0.01 -0.04 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 8 1 -0.06 0.11 0.46 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.04 0.47 -0.02 0.01 0.00 -0.13 0.00 0.00 0.02 10 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.01 0.04 0.00 -0.01 0.01 0.00 -0.02 0.01 12 6 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.01 0.05 13 1 -0.15 0.03 0.14 -0.05 -0.06 -0.04 -0.34 -0.39 -0.23 14 1 0.26 -0.01 -0.13 -0.01 0.05 -0.02 -0.14 0.59 -0.26 15 1 0.07 0.34 -0.06 0.04 -0.01 -0.01 0.46 -0.12 -0.09 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3061.0292 3068.5177 3088.3112 Red. masses -- 1.0360 1.0602 1.0863 Frc consts -- 5.7191 5.8817 6.1046 IR Inten -- 10.4820 10.7432 7.2958 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 -0.27 -0.21 0.04 -0.02 -0.02 0.01 -0.01 -0.01 2 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 3 1 0.02 -0.02 0.64 0.00 0.00 0.02 0.00 0.00 -0.07 4 1 -0.44 -0.22 -0.17 -0.03 -0.02 -0.01 0.04 0.02 0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.01 -0.05 -0.05 0.00 0.01 -0.02 8 1 0.00 -0.04 0.01 -0.05 0.57 -0.19 0.01 -0.16 0.05 9 1 0.00 0.00 -0.05 -0.03 -0.02 0.79 0.00 0.00 0.14 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.07 0.03 11 1 -0.01 0.06 -0.03 0.00 -0.01 0.00 -0.17 0.85 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.08 -0.08 -0.05 14 1 0.01 -0.04 0.02 0.00 -0.01 0.00 0.03 -0.10 0.04 15 1 -0.03 0.01 0.01 -0.01 0.00 0.00 0.07 -0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3124.5504 3135.5487 3139.2018 Red. masses -- 1.1033 1.1016 1.1019 Frc consts -- 6.3465 6.3811 6.3979 IR Inten -- 10.9694 22.8817 17.5728 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.01 0.01 0.10 -0.07 -0.05 -0.53 0.35 0.24 2 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.03 -0.03 -0.08 3 1 0.00 0.00 0.04 -0.01 0.01 -0.12 0.03 -0.04 0.68 4 1 0.04 0.02 0.01 0.00 0.00 0.00 0.12 0.05 0.03 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 -0.01 0.09 7 6 0.00 -0.06 0.07 0.00 -0.01 0.01 0.00 0.00 0.00 8 1 -0.06 0.73 -0.22 -0.01 0.13 -0.04 0.00 -0.02 0.01 9 1 0.02 0.00 -0.56 0.00 0.00 -0.10 0.00 0.00 0.03 10 6 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 11 1 -0.04 0.17 -0.07 -0.03 0.17 -0.08 -0.01 0.07 -0.03 12 6 0.00 0.02 0.00 -0.03 -0.08 0.00 -0.01 -0.01 0.00 13 1 -0.09 -0.10 -0.06 0.44 0.50 0.31 0.08 0.09 0.06 14 1 0.03 -0.13 0.05 -0.13 0.52 -0.24 -0.02 0.09 -0.04 15 1 0.04 -0.01 -0.01 0.06 -0.03 -0.02 0.02 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3146.1025 3150.2905 3835.9071 Red. masses -- 1.1026 1.1024 1.0685 Frc consts -- 6.4299 6.4461 9.2632 IR Inten -- 16.1280 9.7432 43.7744 Atom AN X Y Z X Y Z X Y Z 1 1 0.34 -0.23 -0.18 0.03 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.09 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 -0.02 0.29 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.70 0.37 0.26 0.05 0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.01 -0.03 0.01 0.02 -0.08 0.04 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.09 0.03 -0.01 0.00 0.00 0.00 13 1 -0.01 -0.02 -0.01 0.15 0.19 0.11 0.00 0.00 0.00 14 1 0.00 0.02 -0.01 0.07 -0.36 0.16 0.00 0.00 0.00 15 1 -0.06 0.02 0.01 0.82 -0.20 -0.18 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 -0.05 -0.01 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.14 0.61 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 618.058242351.094852527.46446 X 0.99994 0.00396 -0.01026 Y -0.00426 0.99955 -0.02965 Z 0.01014 0.02969 0.99951 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14014 0.03684 0.03427 Rotational constants (GHZ): 2.92002 0.76762 0.71405 Zero-point vibrational energy 436013.4 (Joules/Mol) 104.20969 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.85 98.27 160.63 186.25 241.33 (Kelvin) 304.61 325.61 354.10 393.58 442.07 500.77 595.63 624.23 686.53 755.09 871.21 1204.96 1261.43 1298.90 1317.22 1349.79 1470.02 1478.24 1537.21 1634.44 1672.09 1704.95 1723.60 1830.31 1842.91 1900.19 1966.46 1973.91 1998.55 2021.98 2040.59 2048.97 2054.10 2145.61 2151.20 2155.77 2167.55 2183.56 4366.44 4399.86 4404.13 4414.91 4443.39 4495.53 4511.35 4516.61 4526.53 4532.56 5519.01 Zero-point correction= 0.166069 (Hartree/Particle) Thermal correction to Energy= 0.177057 Thermal correction to Enthalpy= 0.178001 Thermal correction to Gibbs Free Energy= 0.128586 Sum of electronic and zero-point Energies= -497.698741 Sum of electronic and thermal Energies= -497.687753 Sum of electronic and thermal Enthalpies= -497.686808 Sum of electronic and thermal Free Energies= -497.736224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.105 38.395 104.003 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.686 Vibrational 109.327 32.434 32.325 Vibration 1 0.596 1.977 4.713 Vibration 2 0.598 1.969 4.202 Vibration 3 0.607 1.940 3.240 Vibration 4 0.612 1.924 2.954 Vibration 5 0.624 1.882 2.461 Vibration 6 0.643 1.823 2.029 Vibration 7 0.650 1.801 1.908 Vibration 8 0.661 1.769 1.758 Vibration 9 0.676 1.722 1.574 Vibration 10 0.697 1.660 1.377 Vibration 11 0.726 1.579 1.175 Vibration 12 0.778 1.440 0.913 Vibration 13 0.795 1.396 0.846 Vibration 14 0.834 1.301 0.718 Vibration 15 0.880 1.195 0.599 Vibration 16 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.715919D-59 -59.145136 -136.186708 Total V=0 0.174184D+18 17.241009 39.698890 Vib (Bot) 0.845712D-73 -73.072778 -168.256289 Vib (Bot) 1 0.391995D+01 0.593281 1.366080 Vib (Bot) 2 0.302032D+01 0.480053 1.105362 Vib (Bot) 3 0.183383D+01 0.263358 0.606405 Vib (Bot) 4 0.157511D+01 0.197311 0.454326 Vib (Bot) 5 0.120237D+01 0.080040 0.184298 Vib (Bot) 6 0.937479D+00 -0.028038 -0.064561 Vib (Bot) 7 0.871686D+00 -0.059640 -0.137326 Vib (Bot) 8 0.794478D+00 -0.099918 -0.230070 Vib (Bot) 9 0.705204D+00 -0.151685 -0.349268 Vib (Bot) 10 0.616403D+00 -0.210135 -0.483854 Vib (Bot) 11 0.530760D+00 -0.275102 -0.633446 Vib (Bot) 12 0.426086D+00 -0.370503 -0.853114 Vib (Bot) 13 0.400383D+00 -0.397524 -0.915333 Vib (Bot) 14 0.351354D+00 -0.454255 -1.045961 Vib (Bot) 15 0.306202D+00 -0.513992 -1.183510 Vib (Bot) 16 0.245195D+00 -0.610489 -1.405703 Vib (V=0) 0.205763D+04 3.313367 7.629310 Vib (V=0) 1 0.445171D+01 0.648527 1.493289 Vib (V=0) 2 0.356143D+01 0.551624 1.270161 Vib (V=0) 3 0.240077D+01 0.380350 0.875789 Vib (V=0) 4 0.215257D+01 0.332957 0.766661 Vib (V=0) 5 0.180219D+01 0.255801 0.589004 Vib (V=0) 6 0.156248D+01 0.193815 0.446275 Vib (V=0) 7 0.150491D+01 0.177509 0.408731 Vib (V=0) 8 0.143872D+01 0.157976 0.363754 Vib (V=0) 9 0.136447D+01 0.134965 0.310768 Vib (V=0) 10 0.129370D+01 0.111832 0.257503 Vib (V=0) 11 0.122918D+01 0.089616 0.206349 Vib (V=0) 12 0.115692D+01 0.063305 0.145765 Vib (V=0) 13 0.114055D+01 0.057115 0.131512 Vib (V=0) 14 0.111111D+01 0.045755 0.105355 Vib (V=0) 15 0.108631D+01 0.035954 0.082787 Vib (V=0) 16 0.105688D+01 0.024028 0.055325 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.686023D+06 5.836339 13.438667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002459 0.000000609 0.000004354 2 6 -0.000004885 -0.000001120 -0.000004445 3 1 -0.000000658 0.000001653 -0.000000914 4 1 0.000003406 -0.000000544 0.000002847 5 6 0.000017515 -0.000002346 -0.000006736 6 1 -0.000005722 0.000000460 0.000002512 7 6 -0.000000048 0.000001626 0.000003718 8 1 0.000002228 -0.000002010 0.000000575 9 1 0.000000434 0.000000973 -0.000001585 10 6 0.000000840 -0.000007862 -0.000007054 11 1 -0.000000246 0.000004270 -0.000000112 12 6 -0.000003915 0.000000003 -0.000000819 13 1 0.000001397 0.000000504 0.000002890 14 1 0.000001074 -0.000003143 -0.000000616 15 1 -0.000001563 0.000000502 0.000003304 16 8 -0.000004318 0.000002588 0.000001076 17 8 -0.000005092 -0.000002042 -0.000007302 18 1 0.000008381 0.000000746 0.000005871 19 8 -0.000023639 0.000019155 0.000009464 20 8 0.000017272 -0.000014021 -0.000007028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023639 RMS 0.000006426 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021925 RMS 0.000003838 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 --- 0.00181 0.00253 0.00286 0.00381 0.00485 Eigenvalues --- 0.00583 0.01096 0.03398 0.03744 0.03939 Eigenvalues --- 0.04179 0.04432 0.04446 0.04567 0.04618 Eigenvalues --- 0.05415 0.05621 0.06918 0.06934 0.07195 Eigenvalues --- 0.11233 0.12374 0.12428 0.13026 0.13536 Eigenvalues --- 0.14238 0.14457 0.17849 0.18202 0.18906 Eigenvalues --- 0.19262 0.19681 0.22589 0.24557 0.27025 Eigenvalues --- 0.28864 0.30277 0.30684 0.31981 0.32786 Eigenvalues --- 0.33739 0.33949 0.34191 0.34245 0.34318 Eigenvalues --- 0.34503 0.34573 0.34652 0.34973 0.35036 Eigenvalues --- 0.35888 0.43996 0.52755 0.53852 Angle between quadratic step and forces= 79.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024365 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00000 0.00000 0.00001 0.00001 2.05860 R2 2.05989 0.00000 0.00000 0.00000 0.00000 2.05990 R3 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R4 2.86675 0.00000 0.00000 0.00001 0.00001 2.86676 R5 2.06858 0.00000 0.00000 0.00001 0.00001 2.06859 R6 2.88338 0.00000 0.00000 0.00002 0.00002 2.88340 R7 2.69082 0.00000 0.00000 -0.00003 -0.00003 2.69079 R8 2.06041 0.00000 0.00000 0.00001 0.00001 2.06042 R9 2.06252 0.00000 0.00000 0.00001 0.00001 2.06252 R10 2.86867 0.00001 0.00000 0.00002 0.00002 2.86868 R11 2.06025 0.00000 0.00000 0.00001 0.00001 2.06027 R12 2.86065 0.00001 0.00000 0.00001 0.00001 2.86067 R13 2.76300 0.00000 0.00000 -0.00001 -0.00001 2.76299 R14 2.05945 0.00000 0.00000 0.00001 0.00001 2.05946 R15 2.06034 0.00000 0.00000 0.00001 0.00001 2.06035 R16 2.05627 0.00000 0.00000 0.00001 0.00001 2.05627 R17 2.69290 0.00000 0.00000 0.00001 0.00001 2.69291 R18 1.81817 0.00001 0.00000 0.00002 0.00002 1.81819 R19 2.45507 -0.00002 0.00000 -0.00005 -0.00005 2.45502 A1 1.89276 0.00000 0.00000 0.00002 0.00002 1.89278 A2 1.88839 0.00000 0.00000 -0.00001 -0.00001 1.88837 A3 1.92482 0.00000 0.00000 -0.00002 -0.00002 1.92480 A4 1.89759 0.00000 0.00000 0.00001 0.00001 1.89760 A5 1.93122 0.00000 0.00000 0.00004 0.00004 1.93127 A6 1.92805 0.00000 0.00000 -0.00004 -0.00004 1.92801 A7 1.91814 0.00000 0.00000 -0.00003 -0.00003 1.91810 A8 1.98433 0.00000 0.00000 -0.00001 -0.00001 1.98432 A9 1.82591 0.00000 0.00000 0.00002 0.00002 1.82593 A10 1.92242 0.00000 0.00000 -0.00004 -0.00004 1.92238 A11 1.88396 0.00000 0.00000 0.00005 0.00005 1.88401 A12 1.92461 0.00000 0.00000 0.00002 0.00002 1.92463 A13 1.89618 0.00000 0.00000 0.00000 0.00000 1.89618 A14 1.89118 0.00000 0.00000 -0.00002 -0.00002 1.89115 A15 1.98940 0.00000 0.00000 0.00001 0.00001 1.98941 A16 1.87797 0.00000 0.00000 0.00000 0.00000 1.87797 A17 1.89805 0.00000 0.00000 0.00003 0.00003 1.89809 A18 1.90799 0.00000 0.00000 -0.00002 -0.00002 1.90797 A19 1.94739 0.00000 0.00000 -0.00002 -0.00002 1.94737 A20 2.00737 0.00000 0.00000 0.00000 0.00000 2.00737 A21 1.82548 0.00000 0.00000 0.00002 0.00002 1.82549 A22 1.92953 0.00000 0.00000 0.00000 0.00000 1.92953 A23 1.83727 0.00000 0.00000 0.00001 0.00001 1.83728 A24 1.90560 0.00000 0.00000 0.00000 0.00000 1.90560 A25 1.92378 0.00000 0.00000 0.00001 0.00001 1.92378 A26 1.93300 0.00000 0.00000 -0.00002 -0.00002 1.93298 A27 1.91823 0.00000 0.00000 0.00004 0.00004 1.91827 A28 1.89480 0.00000 0.00000 -0.00001 -0.00001 1.89479 A29 1.88670 0.00000 0.00000 -0.00001 -0.00001 1.88669 A30 1.90652 0.00000 0.00000 0.00000 0.00000 1.90653 A31 1.89079 0.00001 0.00000 0.00002 0.00002 1.89081 A32 1.76408 0.00000 0.00000 -0.00001 -0.00001 1.76408 A33 1.95511 0.00002 0.00000 0.00006 0.00006 1.95518 D1 -1.02631 0.00000 0.00000 0.00040 0.00040 -1.02591 D2 1.13753 0.00000 0.00000 0.00031 0.00031 1.13784 D3 -3.04493 0.00000 0.00000 0.00035 0.00035 -3.04458 D4 -3.12048 0.00000 0.00000 0.00036 0.00036 -3.12012 D5 -0.95664 0.00000 0.00000 0.00027 0.00027 -0.95637 D6 1.14408 0.00000 0.00000 0.00030 0.00030 1.14439 D7 1.06039 0.00000 0.00000 0.00034 0.00034 1.06073 D8 -3.05896 0.00000 0.00000 0.00026 0.00026 -3.05870 D9 -0.95824 0.00000 0.00000 0.00029 0.00029 -0.95794 D10 3.07750 0.00000 0.00000 0.00025 0.00025 3.07775 D11 1.04200 0.00000 0.00000 0.00026 0.00026 1.04226 D12 -1.08639 0.00000 0.00000 0.00030 0.00030 -1.08609 D13 -1.04417 0.00000 0.00000 0.00017 0.00017 -1.04400 D14 -3.07967 0.00000 0.00000 0.00018 0.00018 -3.07949 D15 1.07513 0.00000 0.00000 0.00022 0.00022 1.07534 D16 1.03336 0.00000 0.00000 0.00022 0.00022 1.03357 D17 -1.00215 0.00000 0.00000 0.00023 0.00023 -1.00192 D18 -3.13053 0.00000 0.00000 0.00026 0.00026 -3.13027 D19 2.99366 0.00000 0.00000 -0.00002 -0.00002 2.99365 D20 0.95137 0.00000 0.00000 -0.00001 -0.00001 0.95136 D21 -1.14943 0.00000 0.00000 -0.00001 -0.00001 -1.14944 D22 1.17925 0.00000 0.00000 -0.00025 -0.00025 1.17900 D23 -1.03649 0.00000 0.00000 -0.00023 -0.00023 -1.03673 D24 -3.12645 0.00000 0.00000 -0.00024 -0.00024 -3.12669 D25 -2.98568 0.00000 0.00000 -0.00022 -0.00022 -2.98590 D26 1.08177 0.00000 0.00000 -0.00020 -0.00020 1.08156 D27 -1.00819 0.00000 0.00000 -0.00021 -0.00021 -1.00840 D28 -0.93984 0.00000 0.00000 -0.00021 -0.00021 -0.94005 D29 3.12760 0.00000 0.00000 -0.00020 -0.00020 3.12740 D30 1.03764 0.00000 0.00000 -0.00020 -0.00020 1.03744 D31 1.21811 0.00000 0.00000 -0.00021 -0.00021 1.21790 D32 -0.87908 0.00000 0.00000 -0.00019 -0.00019 -0.87927 D33 -2.98730 0.00000 0.00000 -0.00019 -0.00019 -2.98749 D34 -1.00669 0.00000 0.00000 -0.00018 -0.00018 -1.00687 D35 -3.10388 0.00000 0.00000 -0.00016 -0.00016 -3.10404 D36 1.07108 0.00000 0.00000 -0.00017 -0.00017 1.07092 D37 -3.02001 0.00000 0.00000 -0.00019 -0.00019 -3.02020 D38 1.16598 0.00000 0.00000 -0.00017 -0.00017 1.16582 D39 -0.94223 0.00000 0.00000 -0.00018 -0.00018 -0.94241 D40 -2.88024 0.00000 0.00000 -0.00008 -0.00008 -2.88033 D41 -0.82583 0.00000 0.00000 -0.00009 -0.00009 -0.82593 D42 1.24596 0.00000 0.00000 -0.00009 -0.00009 1.24587 D43 -1.94241 0.00000 0.00000 0.00004 0.00004 -1.94237 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-4.882004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0894 -DE/DX = 0.0 ! ! R2 R(2,3) 1.09 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,5) 1.517 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0946 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5258 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4239 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0903 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0914 -DE/DX = 0.0 ! ! R10 R(7,10) 1.518 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5138 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4621 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0903 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0881 -DE/DX = 0.0 ! ! R17 R(16,17) 1.425 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9621 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2992 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4469 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.1966 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.2838 -DE/DX = 0.0 ! ! A4 A(3,2,4) 108.7237 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.651 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.4689 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.9011 -DE/DX = 0.0 ! ! A8 A(2,5,7) 113.6939 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.617 -DE/DX = 0.0 ! ! A10 A(6,5,7) 110.1465 -DE/DX = 0.0 ! ! A11 A(6,5,16) 107.9429 -DE/DX = 0.0 ! ! A12 A(7,5,16) 110.2719 -DE/DX = 0.0 ! ! A13 A(5,7,8) 108.6432 -DE/DX = 0.0 ! ! A14 A(5,7,9) 108.3566 -DE/DX = 0.0 ! ! A15 A(5,7,10) 113.9843 -DE/DX = 0.0 ! ! A16 A(8,7,9) 107.5996 -DE/DX = 0.0 ! ! A17 A(8,7,10) 108.7505 -DE/DX = 0.0 ! ! A18 A(9,7,10) 109.3197 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.5773 -DE/DX = 0.0 ! ! A20 A(7,10,12) 115.014 -DE/DX = 0.0 ! ! A21 A(7,10,19) 104.5922 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5541 -DE/DX = 0.0 ! ! A23 A(11,10,19) 105.268 -DE/DX = 0.0 ! ! A24 A(12,10,19) 109.1827 -DE/DX = 0.0 ! ! A25 A(10,12,13) 110.2244 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.7528 -DE/DX = 0.0 ! ! A27 A(10,12,15) 109.9066 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.5641 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.0997 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.2358 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.3341 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.0746 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.0198 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -58.8032 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 65.1755 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -174.4617 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) -178.7903 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -54.8117 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 65.5512 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 60.7556 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.2657 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -54.9029 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 176.328 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 59.7022 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) -62.2453 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -59.8264 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -176.4522 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 61.6003 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 59.2069 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -57.4189 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -179.3663 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 171.5244 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.5097 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -65.8574 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) 67.566 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -59.3867 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) -179.1323 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) -171.0667 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) 61.9806 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -57.765 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -53.849 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 179.1983 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) 59.4526 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 69.7927 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -50.3677 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -171.1597 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -57.679 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) -177.8394 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 61.3686 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -173.0336 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 66.8059 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -53.986 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) -165.0257 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) -47.3168 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) 71.3881 -DE/DX = 0.0 ! ! 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This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 2 days 11 hours 56 minutes 34.8 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 17:32:22 2017.