Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136850/Gau-21291.inp" -scrdir="/scratch/8136850/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 21301. 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 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts52.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 6 1.4991 -1.57462 0.72983 1 1.44113 -0.98174 1.64533 1 0.88306 -2.47012 0.855 1 2.54066 -1.87874 0.58172 6 1.03219 -0.78938 -0.49162 1 1.0901 -1.41872 -1.38683 6 -0.41551 -0.19898 -0.39787 1 -0.72561 0.07886 -1.41319 6 -0.50435 1.00652 0.51889 1 0.83421 1.36045 0.50562 1 -0.63911 0.73171 1.5687 6 -1.29137 2.2091 0.06101 1 -2.36399 1.96303 0.02369 1 -1.1657 3.05547 0.74484 1 -0.99046 2.53036 -0.94342 8 1.88743 0.30969 -0.82916 8 1.97768 1.18121 0.29396 1 -2.97852 -1.54355 -0.6183 8 -1.22609 -1.2981 0.04733 8 -2.61978 -0.86065 -0.0227 Add virtual bond connecting atoms O17 and H10 Dist= 2.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0923 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0941 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5253 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0958 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5663 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4329 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5171 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4364 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5084 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1766 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1011 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0953 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0966 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4245 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9746 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4624 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5716 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3355 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 112.0563 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8866 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.9145 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.0142 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.0203 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 115.408 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.628 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.314 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 102.5052 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.0595 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.5329 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.9437 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 104.5783 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9608 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 108.7249 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 112.8101 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.8091 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.7267 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.3076 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.8996 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5103 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.618 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.7944 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.5608 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.2989 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.7451 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 99.989 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.1011 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 99.8147 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -179.1725 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -56.2622 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 66.5634 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -58.3567 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 64.5536 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -172.6208 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 60.9179 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -176.1718 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -53.3462 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -164.134 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 74.3658 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -48.6645 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -40.3228 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -161.8231 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 75.1466 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 69.1053 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -52.3949 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -175.4252 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -57.62 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -176.2915 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 70.2067 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -84.9664 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 135.6288 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 154.9153 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 15.5104 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) 33.3636 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -106.0412 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -172.3305 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -57.696 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 64.5527 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 68.3208 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -172.2067 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -50.9283 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -70.1114 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 49.361 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 170.6395 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) -52.9972 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 122.3788 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499099 -1.574619 0.729826 2 1 0 1.441126 -0.981737 1.645328 3 1 0 0.883055 -2.470119 0.855003 4 1 0 2.540664 -1.878740 0.581717 5 6 0 1.032192 -0.789379 -0.491622 6 1 0 1.090097 -1.418724 -1.386831 7 6 0 -0.415506 -0.198975 -0.397874 8 1 0 -0.725611 0.078856 -1.413189 9 6 0 -0.504351 1.006518 0.518886 10 1 0 0.834205 1.360452 0.505621 11 1 0 -0.639114 0.731709 1.568698 12 6 0 -1.291369 2.209102 0.061007 13 1 0 -2.363985 1.963030 0.023694 14 1 0 -1.165696 3.055468 0.744837 15 1 0 -0.990461 2.530359 -0.943423 16 8 0 1.887425 0.309689 -0.829162 17 8 0 1.977681 1.181205 0.293964 18 1 0 -2.978518 -1.543545 -0.618299 19 8 0 -1.226091 -1.298103 0.047332 20 8 0 -2.619784 -0.860654 -0.022696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092252 0.000000 3 H 1.094121 1.775201 0.000000 4 H 1.095118 1.773377 1.781034 0.000000 5 C 1.525300 2.184212 2.158826 2.148081 0.000000 6 H 2.161440 3.083532 2.484777 2.488160 1.095823 7 C 2.613392 2.869577 2.900699 3.538382 1.566268 8 H 3.503688 3.895399 3.772237 4.298882 2.166331 9 C 3.274229 3.001151 3.758307 4.195328 2.570474 10 H 3.017780 2.674534 3.846782 3.661988 2.378122 11 H 3.254967 2.696139 3.616360 4.230788 3.058086 12 C 4.748745 4.489772 5.220504 5.627261 3.833435 13 H 5.285546 5.077422 5.557621 6.255091 4.401741 14 H 5.342196 4.889318 5.894203 6.173340 4.598086 15 H 5.084144 4.994904 5.634641 5.851073 3.913555 16 O 2.476259 2.826670 3.401838 2.684497 1.432937 17 O 2.830827 2.606222 3.852939 3.124582 2.322562 18 H 4.676266 4.997288 4.235670 5.658071 4.082966 19 O 2.822928 3.125336 2.544494 3.848526 2.376786 20 O 4.247497 4.391805 3.953557 5.294529 3.682649 6 7 8 9 10 6 H 0.000000 7 C 2.175469 0.000000 8 H 2.353771 1.097369 0.000000 9 C 3.472149 1.517088 2.154629 0.000000 10 H 3.372043 2.193147 2.785201 1.384622 0.000000 11 H 4.043474 2.187139 3.053743 1.093520 1.922529 12 C 4.574794 2.603179 2.651657 1.508396 2.331513 13 H 5.035526 2.940843 2.880801 2.149039 3.289950 14 H 5.445274 3.529869 3.702833 2.164862 2.632472 15 H 4.485598 2.842087 2.510118 2.167197 2.607262 16 O 1.983466 2.397549 2.687439 2.832560 1.998755 17 O 3.220638 2.847961 3.381913 2.498317 1.176633 18 H 4.142445 2.902669 2.887841 3.730618 4.922728 19 O 2.726921 1.436433 2.068724 2.460599 3.394520 20 O 3.991932 2.331827 2.530621 2.873099 4.140347 11 12 13 14 15 11 H 0.000000 12 C 2.209357 0.000000 13 H 2.622664 1.101113 0.000000 14 H 2.521089 1.095332 1.774645 0.000000 15 H 3.109556 1.096645 1.773061 1.776702 0.000000 16 O 3.508737 3.808530 4.640624 4.397536 3.636847 17 O 2.945269 3.434753 4.419769 3.687407 3.487293 18 H 3.928428 4.170166 3.617440 5.127902 4.544752 19 O 2.603696 3.507839 3.454034 4.409506 3.961595 20 O 2.998534 3.345907 2.835626 4.247292 3.873164 16 17 18 19 20 16 O 0.000000 17 O 1.424464 0.000000 18 H 5.211175 5.728909 0.000000 19 O 3.612093 4.058565 1.890584 0.000000 20 O 4.725994 5.040451 0.974563 1.462411 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 6 0 1.499099 -1.574619 0.729826 2 1 0 1.441126 -0.981737 1.645328 3 1 0 0.883055 -2.470119 0.855003 4 1 0 2.540664 -1.878739 0.581717 5 6 0 1.032192 -0.789379 -0.491622 6 1 0 1.090097 -1.418724 -1.386831 7 6 0 -0.415506 -0.198975 -0.397874 8 1 0 -0.725611 0.078856 -1.413189 9 6 0 -0.504351 1.006518 0.518886 10 1 0 0.834205 1.360452 0.505621 11 1 0 -0.639114 0.731709 1.568698 12 6 0 -1.291369 2.209102 0.061007 13 1 0 -2.363985 1.963030 0.023694 14 1 0 -1.165696 3.055468 0.744837 15 1 0 -0.990461 2.530359 -0.943423 16 8 0 1.887425 0.309689 -0.829162 17 8 0 1.977681 1.181205 0.293964 18 1 0 -2.978518 -1.543545 -0.618299 19 8 0 -1.226091 -1.298103 0.047332 20 8 0 -2.619784 -0.860654 -0.022696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0561856 1.3017123 0.9092919 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 508.6849526608 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 508.6729338937 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.59D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.813507819 A.U. after 19 cycles NFock= 19 Conv=0.43D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7590, 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 0.74152671D+02 **** Warning!!: The largest beta MO coefficient is 0.72223376D+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 nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.74D-01 9.46D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 8.10D-03 2.08D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.37D-04 3.75D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 6.08D-06 3.55D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-07 5.82D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.88D-09 6.47D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.59D-11 4.54D-07. 51 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.29D-13 4.37D-08. 24 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 3.03D-14 1.27D-08. 11 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.54D-14 8.94D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.13D-14 7.10D-09. 9 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 2.70D-14 8.60D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 4.74D-09. 4 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.13D-14 4.46D-09. 4 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 2.00D-14 6.65D-09. 2 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 7.75D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 519 with 63 vectors. 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 -- -19.33162 -19.32589 -19.31847 -19.30740 -10.36246 Alpha occ. eigenvalues -- -10.36120 -10.32221 -10.29408 -10.28248 -1.23575 Alpha occ. eigenvalues -- -1.22686 -1.03851 -0.99300 -0.90439 -0.85059 Alpha occ. eigenvalues -- -0.79253 -0.72160 -0.68878 -0.63270 -0.61155 Alpha occ. eigenvalues -- -0.59517 -0.57405 -0.56400 -0.53826 -0.52607 Alpha occ. eigenvalues -- -0.50595 -0.49968 -0.48860 -0.46904 -0.46299 Alpha occ. eigenvalues -- -0.45402 -0.43698 -0.42245 -0.41099 -0.36865 Alpha occ. eigenvalues -- -0.35171 -0.31011 Alpha virt. eigenvalues -- 0.02513 0.03477 0.03786 0.04072 0.05295 Alpha virt. eigenvalues -- 0.05612 0.05704 0.05911 0.07020 0.07782 Alpha virt. eigenvalues -- 0.07851 0.08228 0.09339 0.09993 0.11182 Alpha virt. eigenvalues -- 0.11665 0.11887 0.12205 0.12589 0.13105 Alpha virt. eigenvalues -- 0.13224 0.14036 0.14281 0.14618 0.15045 Alpha virt. eigenvalues -- 0.15281 0.15512 0.15952 0.16999 0.17793 Alpha virt. eigenvalues -- 0.17989 0.18874 0.19091 0.20154 0.20773 Alpha virt. eigenvalues -- 0.21052 0.21412 0.22047 0.22244 0.23094 Alpha virt. eigenvalues -- 0.23372 0.23943 0.24502 0.25110 0.25335 Alpha virt. eigenvalues -- 0.26273 0.26651 0.27279 0.27778 0.28009 Alpha virt. eigenvalues -- 0.28428 0.29232 0.29542 0.30056 0.30623 Alpha virt. eigenvalues -- 0.31008 0.31496 0.31898 0.32571 0.33309 Alpha virt. eigenvalues -- 0.33769 0.34224 0.34567 0.34971 0.35652 Alpha virt. eigenvalues -- 0.36134 0.37158 0.37460 0.37779 0.38035 Alpha virt. eigenvalues -- 0.38830 0.39357 0.39613 0.39903 0.40329 Alpha virt. eigenvalues -- 0.40843 0.41579 0.41667 0.41892 0.42464 Alpha virt. eigenvalues -- 0.42694 0.43001 0.43951 0.44273 0.44597 Alpha virt. eigenvalues -- 0.45516 0.46170 0.46897 0.47012 0.47622 Alpha virt. eigenvalues -- 0.48046 0.48591 0.48899 0.49509 0.50040 Alpha virt. eigenvalues -- 0.50940 0.51574 0.52137 0.52505 0.52666 Alpha virt. eigenvalues -- 0.53361 0.54150 0.55036 0.55117 0.55214 Alpha virt. eigenvalues -- 0.56277 0.56402 0.57137 0.57507 0.58025 Alpha virt. eigenvalues -- 0.58425 0.58948 0.59724 0.60368 0.60692 Alpha virt. eigenvalues -- 0.61630 0.62505 0.63547 0.63707 0.64926 Alpha virt. eigenvalues -- 0.65969 0.66227 0.66440 0.67878 0.69702 Alpha virt. eigenvalues -- 0.70003 0.71452 0.71855 0.72797 0.73096 Alpha virt. eigenvalues -- 0.74170 0.75409 0.76058 0.76156 0.76893 Alpha virt. eigenvalues -- 0.77369 0.78320 0.79261 0.79674 0.80653 Alpha virt. eigenvalues -- 0.81161 0.81538 0.82039 0.82700 0.83213 Alpha virt. eigenvalues -- 0.84139 0.84240 0.85528 0.85733 0.86634 Alpha virt. eigenvalues -- 0.87319 0.88034 0.88627 0.88788 0.89871 Alpha virt. eigenvalues -- 0.90132 0.90647 0.91294 0.92274 0.92542 Alpha virt. eigenvalues -- 0.92900 0.93648 0.94460 0.94892 0.95772 Alpha virt. eigenvalues -- 0.95952 0.97189 0.97527 0.98600 0.99380 Alpha virt. eigenvalues -- 0.99733 1.00103 1.00461 1.00907 1.01609 Alpha virt. eigenvalues -- 1.02406 1.02655 1.03957 1.04457 1.04666 Alpha virt. eigenvalues -- 1.05283 1.05751 1.06356 1.07241 1.07505 Alpha virt. eigenvalues -- 1.09080 1.09758 1.10078 1.11093 1.11957 Alpha virt. eigenvalues -- 1.12316 1.12449 1.13184 1.14674 1.15189 Alpha virt. eigenvalues -- 1.16465 1.16776 1.17382 1.18132 1.18662 Alpha virt. eigenvalues -- 1.20009 1.21161 1.21628 1.21933 1.22664 Alpha virt. eigenvalues -- 1.23070 1.23970 1.24626 1.25562 1.25757 Alpha virt. eigenvalues -- 1.27005 1.27136 1.28654 1.29468 1.30075 Alpha virt. eigenvalues -- 1.30983 1.32131 1.33340 1.33865 1.34040 Alpha virt. eigenvalues -- 1.34651 1.35681 1.36393 1.37327 1.37694 Alpha virt. eigenvalues -- 1.38629 1.40614 1.41238 1.41605 1.42845 Alpha virt. eigenvalues -- 1.43763 1.44988 1.46025 1.46368 1.46618 Alpha virt. eigenvalues -- 1.47379 1.48266 1.49015 1.50153 1.50463 Alpha virt. eigenvalues -- 1.50627 1.52171 1.53305 1.53646 1.54437 Alpha virt. eigenvalues -- 1.55415 1.56262 1.57079 1.57437 1.58219 Alpha virt. eigenvalues -- 1.58906 1.59884 1.59971 1.60951 1.61301 Alpha virt. eigenvalues -- 1.62519 1.63537 1.63910 1.64521 1.65604 Alpha virt. eigenvalues -- 1.66013 1.66580 1.67076 1.68209 1.68355 Alpha virt. eigenvalues -- 1.69405 1.69782 1.70736 1.72352 1.72417 Alpha virt. eigenvalues -- 1.74194 1.74678 1.75125 1.76168 1.76455 Alpha virt. eigenvalues -- 1.77471 1.77807 1.78819 1.80356 1.80878 Alpha virt. eigenvalues -- 1.82148 1.82499 1.83155 1.84397 1.84694 Alpha virt. eigenvalues -- 1.85458 1.86535 1.87639 1.88786 1.90159 Alpha virt. eigenvalues -- 1.91104 1.91972 1.92466 1.94514 1.95071 Alpha virt. eigenvalues -- 1.95260 1.96347 1.97884 1.97937 1.98735 Alpha virt. eigenvalues -- 2.00174 2.02176 2.03373 2.05698 2.05898 Alpha virt. eigenvalues -- 2.07391 2.08423 2.09678 2.10982 2.11655 Alpha virt. eigenvalues -- 2.12333 2.13393 2.14328 2.15564 2.15609 Alpha virt. eigenvalues -- 2.17601 2.18401 2.19534 2.19869 2.22247 Alpha virt. eigenvalues -- 2.22532 2.22913 2.23729 2.25565 2.26692 Alpha virt. eigenvalues -- 2.27364 2.28063 2.30759 2.31274 2.32527 Alpha virt. eigenvalues -- 2.33024 2.34962 2.35478 2.36597 2.37856 Alpha virt. eigenvalues -- 2.38872 2.40259 2.41671 2.42246 2.44641 Alpha virt. eigenvalues -- 2.46005 2.47236 2.48609 2.50047 2.53255 Alpha virt. eigenvalues -- 2.54223 2.55334 2.56619 2.58681 2.59687 Alpha virt. eigenvalues -- 2.61569 2.63206 2.65727 2.67279 2.70073 Alpha virt. eigenvalues -- 2.70621 2.71412 2.72899 2.74303 2.75880 Alpha virt. eigenvalues -- 2.77747 2.78601 2.80992 2.84235 2.85804 Alpha virt. eigenvalues -- 2.87857 2.88978 2.89986 2.90743 2.93325 Alpha virt. eigenvalues -- 2.94259 2.95287 2.97080 2.99448 3.01344 Alpha virt. eigenvalues -- 3.03765 3.06921 3.07574 3.09367 3.11476 Alpha virt. eigenvalues -- 3.13784 3.15443 3.17066 3.18847 3.22037 Alpha virt. eigenvalues -- 3.23214 3.23765 3.24698 3.28332 3.28994 Alpha virt. eigenvalues -- 3.29289 3.31425 3.35507 3.35818 3.37437 Alpha virt. eigenvalues -- 3.38202 3.39482 3.40933 3.42777 3.43154 Alpha virt. eigenvalues -- 3.44254 3.44937 3.46553 3.48172 3.48378 Alpha virt. eigenvalues -- 3.48880 3.50173 3.52855 3.54414 3.55322 Alpha virt. eigenvalues -- 3.55884 3.57461 3.58093 3.59069 3.60564 Alpha virt. eigenvalues -- 3.61726 3.63995 3.65079 3.67460 3.67803 Alpha virt. eigenvalues -- 3.69411 3.70749 3.71838 3.72812 3.73643 Alpha virt. eigenvalues -- 3.74521 3.75327 3.76392 3.77026 3.78515 Alpha virt. eigenvalues -- 3.82504 3.83356 3.84535 3.85044 3.86610 Alpha virt. eigenvalues -- 3.87887 3.90722 3.91070 3.91950 3.92483 Alpha virt. eigenvalues -- 3.94311 3.95861 3.97324 3.99267 4.00531 Alpha virt. eigenvalues -- 4.02047 4.03382 4.05098 4.05134 4.06054 Alpha virt. eigenvalues -- 4.07549 4.08683 4.09226 4.09994 4.11215 Alpha virt. eigenvalues -- 4.11842 4.14344 4.14714 4.17124 4.18865 Alpha virt. eigenvalues -- 4.20330 4.21112 4.21463 4.22174 4.26007 Alpha virt. eigenvalues -- 4.26583 4.28631 4.29935 4.32275 4.32981 Alpha virt. eigenvalues -- 4.36507 4.37578 4.38222 4.39284 4.41727 Alpha virt. eigenvalues -- 4.42803 4.43908 4.45388 4.47151 4.48071 Alpha virt. eigenvalues -- 4.48769 4.50150 4.50813 4.53758 4.54930 Alpha virt. eigenvalues -- 4.56473 4.58635 4.59028 4.59843 4.60728 Alpha virt. eigenvalues -- 4.62095 4.63263 4.67162 4.67840 4.69174 Alpha virt. eigenvalues -- 4.70314 4.72545 4.73310 4.76964 4.77514 Alpha virt. eigenvalues -- 4.80008 4.82944 4.85876 4.86134 4.87522 Alpha virt. eigenvalues -- 4.88594 4.90914 4.91337 4.92645 4.94831 Alpha virt. eigenvalues -- 4.96269 4.97801 5.00923 5.01670 5.02494 Alpha virt. eigenvalues -- 5.04522 5.04756 5.05671 5.08483 5.09126 Alpha virt. eigenvalues -- 5.10578 5.12253 5.14219 5.15298 5.16797 Alpha virt. eigenvalues -- 5.17719 5.19671 5.21113 5.23704 5.24661 Alpha virt. eigenvalues -- 5.27987 5.28901 5.30342 5.31115 5.33850 Alpha virt. eigenvalues -- 5.35749 5.37141 5.38301 5.39593 5.45066 Alpha virt. eigenvalues -- 5.46865 5.47444 5.50629 5.55073 5.56576 Alpha virt. eigenvalues -- 5.58881 5.61847 5.63275 5.64342 5.66468 Alpha virt. eigenvalues -- 5.69827 5.72595 5.78409 5.81860 5.82790 Alpha virt. eigenvalues -- 5.87015 5.91347 5.91771 5.94409 5.96410 Alpha virt. eigenvalues -- 5.98387 6.01901 6.05768 6.11534 6.14168 Alpha virt. eigenvalues -- 6.23985 6.26892 6.28872 6.30794 6.34726 Alpha virt. eigenvalues -- 6.37507 6.41791 6.45199 6.46687 6.47889 Alpha virt. eigenvalues -- 6.51515 6.54852 6.55574 6.57805 6.61194 Alpha virt. eigenvalues -- 6.62934 6.64020 6.68007 6.69660 6.71143 Alpha virt. eigenvalues -- 6.72329 6.74728 6.78847 6.81350 6.85123 Alpha virt. eigenvalues -- 6.85921 6.91209 6.93355 6.94592 6.97168 Alpha virt. eigenvalues -- 6.98479 7.00332 7.01788 7.05360 7.06299 Alpha virt. eigenvalues -- 7.09042 7.10089 7.14059 7.19047 7.19444 Alpha virt. eigenvalues -- 7.22831 7.29816 7.34377 7.42222 7.44631 Alpha virt. eigenvalues -- 7.50495 7.54620 7.56492 7.67911 7.78663 Alpha virt. eigenvalues -- 7.82529 7.94345 7.99181 8.12455 8.31923 Alpha virt. eigenvalues -- 8.39746 14.12917 14.67730 15.17885 15.46118 Alpha virt. eigenvalues -- 16.99314 17.23395 17.84050 18.36737 18.76327 Beta occ. eigenvalues -- -19.33053 -19.32589 -19.31739 -19.29741 -10.36272 Beta occ. eigenvalues -- -10.36085 -10.31433 -10.29422 -10.28244 -1.23384 Beta occ. eigenvalues -- -1.21604 -1.03619 -0.97602 -0.89060 -0.84661 Beta occ. eigenvalues -- -0.79033 -0.71178 -0.67877 -0.63035 -0.59967 Beta occ. eigenvalues -- -0.59154 -0.56696 -0.55545 -0.53408 -0.51272 Beta occ. eigenvalues -- -0.49597 -0.49254 -0.48638 -0.46732 -0.45878 Beta occ. eigenvalues -- -0.44287 -0.42797 -0.41525 -0.39824 -0.36510 Beta occ. eigenvalues -- -0.33653 Beta virt. eigenvalues -- -0.04886 0.02561 0.03566 0.03841 0.04110 Beta virt. eigenvalues -- 0.05386 0.05660 0.05784 0.06029 0.07124 Beta virt. eigenvalues -- 0.07891 0.07982 0.08323 0.09508 0.10027 Beta virt. eigenvalues -- 0.11279 0.11747 0.11998 0.12337 0.12882 Beta virt. eigenvalues -- 0.13237 0.13290 0.14154 0.14350 0.14693 Beta virt. eigenvalues -- 0.15139 0.15386 0.15596 0.16018 0.17116 Beta virt. eigenvalues -- 0.17838 0.18108 0.18995 0.19295 0.20325 Beta virt. eigenvalues -- 0.20811 0.21156 0.21694 0.22161 0.22526 Beta virt. eigenvalues -- 0.23222 0.23525 0.24089 0.24579 0.25237 Beta virt. eigenvalues -- 0.25627 0.26388 0.26749 0.27385 0.27865 Beta virt. eigenvalues -- 0.28361 0.28686 0.29313 0.29719 0.30174 Beta virt. eigenvalues -- 0.30742 0.31203 0.31579 0.32035 0.32717 Beta virt. eigenvalues -- 0.33506 0.33894 0.34383 0.34630 0.35158 Beta virt. eigenvalues -- 0.35750 0.36240 0.37349 0.37559 0.37920 Beta virt. eigenvalues -- 0.38443 0.38943 0.39506 0.39815 0.39986 Beta virt. eigenvalues -- 0.40431 0.41024 0.41629 0.41793 0.42195 Beta virt. eigenvalues -- 0.42750 0.43083 0.43114 0.44102 0.44371 Beta virt. eigenvalues -- 0.44652 0.45649 0.46236 0.46945 0.47140 Beta virt. eigenvalues -- 0.47700 0.48223 0.48749 0.49007 0.49774 Beta virt. eigenvalues -- 0.50136 0.51053 0.51678 0.52316 0.52697 Beta virt. eigenvalues -- 0.52823 0.53473 0.54317 0.55070 0.55338 Beta virt. eigenvalues -- 0.55603 0.56476 0.56523 0.57231 0.57682 Beta virt. eigenvalues -- 0.58092 0.58475 0.59054 0.59841 0.60517 Beta virt. eigenvalues -- 0.60816 0.61737 0.62602 0.63674 0.63948 Beta virt. eigenvalues -- 0.65004 0.66080 0.66275 0.66556 0.67960 Beta virt. eigenvalues -- 0.69892 0.70110 0.71528 0.71996 0.72864 Beta virt. eigenvalues -- 0.73181 0.74230 0.75448 0.76132 0.76281 Beta virt. eigenvalues -- 0.76963 0.77516 0.78417 0.79357 0.79731 Beta virt. eigenvalues -- 0.80712 0.81232 0.81603 0.82165 0.82787 Beta virt. eigenvalues -- 0.83343 0.84204 0.84339 0.85639 0.85892 Beta virt. eigenvalues -- 0.86706 0.87448 0.88184 0.88767 0.88851 Beta virt. eigenvalues -- 0.89944 0.90355 0.90734 0.91379 0.92359 Beta virt. eigenvalues -- 0.92623 0.92976 0.93746 0.94595 0.95073 Beta virt. eigenvalues -- 0.95828 0.96019 0.97273 0.97700 0.98690 Beta virt. eigenvalues -- 0.99508 0.99870 1.00188 1.00542 1.00951 Beta virt. eigenvalues -- 1.01717 1.02507 1.02816 1.04095 1.04586 Beta virt. eigenvalues -- 1.04785 1.05390 1.05869 1.06425 1.07324 Beta virt. eigenvalues -- 1.07640 1.09188 1.09830 1.10206 1.11158 Beta virt. eigenvalues -- 1.12020 1.12389 1.12588 1.13247 1.14722 Beta virt. eigenvalues -- 1.15267 1.16492 1.16826 1.17481 1.18355 Beta virt. eigenvalues -- 1.18878 1.20044 1.21204 1.21703 1.22013 Beta virt. eigenvalues -- 1.22701 1.23145 1.24022 1.24674 1.25612 Beta virt. eigenvalues -- 1.25993 1.27103 1.27188 1.28731 1.29548 Beta virt. eigenvalues -- 1.30123 1.31042 1.32268 1.33374 1.33907 Beta virt. eigenvalues -- 1.34175 1.34703 1.35744 1.36461 1.37490 Beta virt. eigenvalues -- 1.37826 1.38662 1.40673 1.41357 1.41692 Beta virt. eigenvalues -- 1.42938 1.43841 1.45186 1.46116 1.46480 Beta virt. eigenvalues -- 1.46688 1.47424 1.48393 1.49110 1.50420 Beta virt. eigenvalues -- 1.50622 1.50768 1.52283 1.53565 1.53796 Beta virt. eigenvalues -- 1.54549 1.55584 1.56444 1.57212 1.57573 Beta virt. eigenvalues -- 1.58333 1.59016 1.60022 1.60059 1.61027 Beta virt. eigenvalues -- 1.61432 1.62649 1.63650 1.64014 1.64663 Beta virt. eigenvalues -- 1.65772 1.66119 1.66720 1.67275 1.68363 Beta virt. eigenvalues -- 1.68519 1.69522 1.69940 1.70942 1.72541 Beta virt. eigenvalues -- 1.72599 1.74286 1.75043 1.75278 1.76319 Beta virt. eigenvalues -- 1.76646 1.77704 1.77964 1.79006 1.80446 Beta virt. eigenvalues -- 1.81064 1.82350 1.82581 1.83292 1.84584 Beta virt. eigenvalues -- 1.84829 1.85594 1.86787 1.87779 1.88957 Beta virt. eigenvalues -- 1.90375 1.91342 1.92173 1.92691 1.94713 Beta virt. eigenvalues -- 1.95234 1.95430 1.96573 1.98155 1.98367 Beta virt. eigenvalues -- 1.98902 2.00274 2.02506 2.03550 2.05852 Beta virt. eigenvalues -- 2.06027 2.07740 2.08608 2.09874 2.11095 Beta virt. eigenvalues -- 2.11817 2.12481 2.13521 2.14564 2.15714 Beta virt. eigenvalues -- 2.15864 2.17775 2.18603 2.19742 2.20002 Beta virt. eigenvalues -- 2.22371 2.22691 2.23188 2.23903 2.25836 Beta virt. eigenvalues -- 2.26993 2.27627 2.28375 2.30921 2.31514 Beta virt. eigenvalues -- 2.32799 2.33352 2.35355 2.35680 2.36804 Beta virt. eigenvalues -- 2.38079 2.39191 2.40439 2.41836 2.42491 Beta virt. eigenvalues -- 2.44856 2.46292 2.47467 2.48812 2.50439 Beta virt. eigenvalues -- 2.53649 2.54566 2.55596 2.57203 2.58848 Beta virt. eigenvalues -- 2.59936 2.61866 2.63452 2.65960 2.67407 Beta virt. eigenvalues -- 2.70239 2.70813 2.71746 2.73180 2.74491 Beta virt. eigenvalues -- 2.76048 2.78057 2.78770 2.81140 2.84411 Beta virt. eigenvalues -- 2.86190 2.88082 2.89299 2.90223 2.90949 Beta virt. eigenvalues -- 2.93581 2.94405 2.95496 2.97823 2.99739 Beta virt. eigenvalues -- 3.01718 3.04090 3.07169 3.07851 3.09557 Beta virt. eigenvalues -- 3.11748 3.14021 3.15654 3.17356 3.19087 Beta virt. eigenvalues -- 3.22431 3.23420 3.24016 3.24911 3.28587 Beta virt. eigenvalues -- 3.29286 3.29563 3.31855 3.35933 3.36126 Beta virt. eigenvalues -- 3.37808 3.38493 3.39654 3.41368 3.42956 Beta virt. eigenvalues -- 3.43345 3.44489 3.45134 3.46798 3.48398 Beta virt. eigenvalues -- 3.48841 3.49161 3.50404 3.53263 3.54725 Beta virt. eigenvalues -- 3.55531 3.56206 3.57655 3.58520 3.59371 Beta virt. eigenvalues -- 3.61252 3.61960 3.64420 3.65371 3.67895 Beta virt. eigenvalues -- 3.68330 3.69583 3.70941 3.72013 3.73172 Beta virt. eigenvalues -- 3.73770 3.74835 3.75513 3.76638 3.77324 Beta virt. eigenvalues -- 3.79034 3.82703 3.83509 3.84717 3.86229 Beta virt. eigenvalues -- 3.86823 3.88272 3.90971 3.91426 3.92160 Beta virt. eigenvalues -- 3.92797 3.94668 3.96293 3.98044 3.99499 Beta virt. eigenvalues -- 4.00644 4.02587 4.03511 4.05334 4.05523 Beta virt. eigenvalues -- 4.06190 4.07767 4.09014 4.09529 4.10127 Beta virt. eigenvalues -- 4.11387 4.12171 4.14485 4.15429 4.17286 Beta virt. eigenvalues -- 4.19380 4.20545 4.21527 4.21972 4.22428 Beta virt. eigenvalues -- 4.26450 4.26778 4.29011 4.30425 4.32650 Beta virt. eigenvalues -- 4.33351 4.36735 4.37862 4.38453 4.39489 Beta virt. eigenvalues -- 4.42025 4.43015 4.44016 4.45466 4.47235 Beta virt. eigenvalues -- 4.48417 4.49038 4.50400 4.51074 4.54048 Beta virt. eigenvalues -- 4.55175 4.56768 4.58810 4.59310 4.60120 Beta virt. eigenvalues -- 4.60917 4.62256 4.63537 4.67436 4.68139 Beta virt. eigenvalues -- 4.69556 4.70643 4.72852 4.73573 4.77187 Beta virt. eigenvalues -- 4.77659 4.80191 4.83141 4.86092 4.86432 Beta virt. eigenvalues -- 4.87772 4.88883 4.91279 4.91464 4.92923 Beta virt. eigenvalues -- 4.95025 4.96467 4.97987 5.01188 5.01878 Beta virt. eigenvalues -- 5.02925 5.04788 5.04975 5.06153 5.08772 Beta virt. eigenvalues -- 5.09348 5.10749 5.12503 5.14403 5.15516 Beta virt. eigenvalues -- 5.17040 5.17888 5.19800 5.21299 5.24037 Beta virt. eigenvalues -- 5.24827 5.28206 5.29053 5.30625 5.31481 Beta virt. eigenvalues -- 5.33887 5.36075 5.37354 5.38437 5.39883 Beta virt. eigenvalues -- 5.45572 5.47098 5.47635 5.50766 5.55307 Beta virt. eigenvalues -- 5.56729 5.59424 5.62240 5.63441 5.64489 Beta virt. eigenvalues -- 5.66928 5.70390 5.73335 5.78669 5.82944 Beta virt. eigenvalues -- 5.83156 5.87086 5.91620 5.91834 5.94535 Beta virt. eigenvalues -- 5.96569 5.98653 6.02092 6.05934 6.11884 Beta virt. eigenvalues -- 6.14233 6.24660 6.26952 6.28993 6.31574 Beta virt. eigenvalues -- 6.35107 6.38086 6.42216 6.45414 6.47135 Beta virt. eigenvalues -- 6.48605 6.51717 6.54988 6.55883 6.57950 Beta virt. eigenvalues -- 6.61444 6.63177 6.65100 6.68394 6.69906 Beta virt. eigenvalues -- 6.72108 6.72827 6.75137 6.79157 6.81448 Beta virt. eigenvalues -- 6.85235 6.86033 6.92875 6.93565 6.94755 Beta virt. eigenvalues -- 6.97855 6.98958 7.00435 7.02681 7.06194 Beta virt. eigenvalues -- 7.06865 7.10085 7.10388 7.14709 7.19311 Beta virt. eigenvalues -- 7.20365 7.24568 7.30353 7.35440 7.43187 Beta virt. eigenvalues -- 7.45057 7.51341 7.55387 7.57831 7.68132 Beta virt. eigenvalues -- 7.79543 7.83111 7.96345 8.00842 8.12534 Beta virt. eigenvalues -- 8.32009 8.40236 14.14210 14.67842 15.17993 Beta virt. eigenvalues -- 15.46196 16.99860 17.23471 17.84076 18.37414 Beta virt. eigenvalues -- 18.76349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.300676 0.380861 0.351797 0.454058 -0.264714 -0.193744 2 H 0.380861 0.373692 -0.014306 -0.005337 -0.008573 0.001516 3 H 0.351797 -0.014306 0.357880 0.003727 0.024556 -0.010212 4 H 0.454058 -0.005337 0.003727 0.369439 -0.036944 -0.028628 5 C -0.264714 -0.008573 0.024556 -0.036944 5.823556 0.367940 6 H -0.193744 0.001516 -0.010212 -0.028628 0.367940 0.743523 7 C 0.050338 -0.030602 0.023141 -0.002310 0.004077 -0.196426 8 H 0.028999 0.002636 0.002791 0.000245 -0.133688 -0.087891 9 C -0.068178 0.006490 -0.006138 0.001061 0.082115 0.050651 10 H -0.000935 -0.002798 -0.000092 -0.002067 0.000524 0.015567 11 H -0.013894 0.000091 -0.006903 -0.001236 -0.001913 0.006425 12 C -0.000917 -0.001710 0.001168 -0.000102 -0.026511 -0.003837 13 H -0.000515 -0.000494 -0.000010 -0.000069 0.001065 0.000484 14 H 0.000178 -0.000067 0.000301 -0.000009 -0.006272 -0.000979 15 H -0.000080 -0.000082 -0.000242 -0.000021 0.008370 0.001182 16 O 0.093389 -0.001134 -0.007923 -0.005009 -0.364934 -0.036825 17 O -0.014437 0.005968 0.000410 0.003446 -0.025885 0.005688 18 H 0.000813 -0.000110 -0.000141 0.000158 0.000549 -0.001792 19 O 0.009071 0.000030 0.005493 0.000684 0.065866 0.000891 20 O -0.003421 -0.002513 -0.000655 -0.000184 -0.015124 -0.004143 7 8 9 10 11 12 1 C 0.050338 0.028999 -0.068178 -0.000935 -0.013894 -0.000917 2 H -0.030602 0.002636 0.006490 -0.002798 0.000091 -0.001710 3 H 0.023141 0.002791 -0.006138 -0.000092 -0.006903 0.001168 4 H -0.002310 0.000245 0.001061 -0.002067 -0.001236 -0.000102 5 C 0.004077 -0.133688 0.082115 0.000524 -0.001913 -0.026511 6 H -0.196426 -0.087891 0.050651 0.015567 0.006425 -0.003837 7 C 5.871630 0.510100 -0.191995 -0.017328 -0.256834 0.023324 8 H 0.510100 0.623708 -0.181466 -0.008949 -0.006164 0.025748 9 C -0.191995 -0.181466 6.283799 0.076907 0.428723 -0.129284 10 H -0.017328 -0.008949 0.076907 0.456780 -0.062405 -0.008066 11 H -0.256834 -0.006164 0.428723 -0.062405 0.724777 -0.111151 12 C 0.023324 0.025748 -0.129284 -0.008066 -0.111151 5.985855 13 H -0.015395 -0.010786 0.001149 0.007113 -0.009035 0.377364 14 H 0.024521 0.007205 -0.071812 -0.008768 -0.033482 0.476627 15 H -0.026143 -0.009183 0.029725 -0.009366 0.006914 0.363610 16 O 0.076009 0.014594 0.045353 0.021513 0.009169 0.016390 17 O 0.034732 0.000467 -0.215165 0.079630 -0.031016 0.004894 18 H 0.012534 0.016333 -0.005741 -0.001197 0.002608 0.002375 19 O -0.316550 -0.079513 0.121544 0.002457 0.059067 0.005961 20 O -0.087014 0.009698 -0.001007 0.009358 -0.029854 -0.012087 13 14 15 16 17 18 1 C -0.000515 0.000178 -0.000080 0.093389 -0.014437 0.000813 2 H -0.000494 -0.000067 -0.000082 -0.001134 0.005968 -0.000110 3 H -0.000010 0.000301 -0.000242 -0.007923 0.000410 -0.000141 4 H -0.000069 -0.000009 -0.000021 -0.005009 0.003446 0.000158 5 C 0.001065 -0.006272 0.008370 -0.364934 -0.025885 0.000549 6 H 0.000484 -0.000979 0.001182 -0.036825 0.005688 -0.001792 7 C -0.015395 0.024521 -0.026143 0.076009 0.034732 0.012534 8 H -0.010786 0.007205 -0.009183 0.014594 0.000467 0.016333 9 C 0.001149 -0.071812 0.029725 0.045353 -0.215165 -0.005741 10 H 0.007113 -0.008768 -0.009366 0.021513 0.079630 -0.001197 11 H -0.009035 -0.033482 0.006914 0.009169 -0.031016 0.002608 12 C 0.377364 0.476627 0.363610 0.016390 0.004894 0.002375 13 H 0.346477 -0.002738 0.003929 0.000068 0.000729 -0.001034 14 H -0.002738 0.392406 -0.001599 0.003481 -0.002624 0.000048 15 H 0.003929 -0.001599 0.363102 -0.000013 0.000695 0.000007 16 O 0.000068 0.003481 -0.000013 8.863956 -0.221679 -0.000410 17 O 0.000729 -0.002624 0.000695 -0.221679 8.892862 -0.000101 18 H -0.001034 0.000048 0.000007 -0.000410 -0.000101 0.644051 19 O -0.000618 -0.003035 0.003172 0.012740 0.003134 0.012338 20 O 0.006855 -0.002656 -0.001050 -0.001867 0.000591 0.163560 19 20 1 C 0.009071 -0.003421 2 H 0.000030 -0.002513 3 H 0.005493 -0.000655 4 H 0.000684 -0.000184 5 C 0.065866 -0.015124 6 H 0.000891 -0.004143 7 C -0.316550 -0.087014 8 H -0.079513 0.009698 9 C 0.121544 -0.001007 10 H 0.002457 0.009358 11 H 0.059067 -0.029854 12 C 0.005961 -0.012087 13 H -0.000618 0.006855 14 H -0.003035 -0.002656 15 H 0.003172 -0.001050 16 O 0.012740 -0.001867 17 O 0.003134 0.000591 18 H 0.012338 0.163560 19 O 8.789733 -0.165641 20 O -0.165641 8.423345 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.002556 -0.000943 0.000744 -0.000493 0.001835 -0.000003 2 H -0.000943 0.002406 -0.000468 -0.000715 0.000609 0.000092 3 H 0.000744 -0.000468 0.000420 0.000414 -0.001427 -0.000072 4 H -0.000493 -0.000715 0.000414 0.000664 0.001917 -0.000540 5 C 0.001835 0.000609 -0.001427 0.001917 0.029005 -0.001743 6 H -0.000003 0.000092 -0.000072 -0.000540 -0.001743 -0.001554 7 C 0.011886 -0.000362 -0.001289 -0.000271 -0.001206 0.008422 8 H 0.000029 -0.000100 0.000048 -0.000020 -0.003707 0.000883 9 C -0.016048 0.002311 0.000864 0.001056 0.016042 -0.009597 10 H 0.000694 -0.000386 0.000020 -0.000283 -0.006568 0.000758 11 H -0.002061 0.000242 0.000256 0.000084 -0.001157 -0.000745 12 C 0.000807 0.000058 -0.000013 0.000013 0.000006 0.000550 13 H -0.000019 -0.000023 -0.000003 -0.000005 -0.000257 0.000032 14 H 0.000231 0.000049 -0.000017 0.000010 0.000728 0.000091 15 H -0.000028 -0.000024 0.000023 0.000002 -0.000132 -0.000050 16 O -0.003337 0.000459 0.000172 -0.001241 -0.002384 0.000550 17 O 0.004642 -0.002884 0.000200 0.000071 0.000035 0.001769 18 H 0.000047 0.000003 -0.000006 -0.000003 0.000183 0.000079 19 O -0.001674 -0.000041 0.000060 0.000011 -0.005118 -0.001481 20 O 0.000113 -0.000027 -0.000001 -0.000030 0.000871 0.000314 7 8 9 10 11 12 1 C 0.011886 0.000029 -0.016048 0.000694 -0.002061 0.000807 2 H -0.000362 -0.000100 0.002311 -0.000386 0.000242 0.000058 3 H -0.001289 0.000048 0.000864 0.000020 0.000256 -0.000013 4 H -0.000271 -0.000020 0.001056 -0.000283 0.000084 0.000013 5 C -0.001206 -0.003707 0.016042 -0.006568 -0.001157 0.000006 6 H 0.008422 0.000883 -0.009597 0.000758 -0.000745 0.000550 7 C 0.019583 0.007416 -0.086267 0.019431 -0.016539 0.008828 8 H 0.007416 0.000507 -0.002942 0.002130 -0.002319 0.000516 9 C -0.086267 -0.002942 0.857821 -0.035140 0.048200 -0.013885 10 H 0.019431 0.002130 -0.035140 -0.096104 -0.009489 0.006541 11 H -0.016539 -0.002319 0.048200 -0.009489 -0.016397 0.005656 12 C 0.008828 0.000516 -0.013885 0.006541 0.005656 -0.017558 13 H 0.000785 -0.000032 -0.005445 -0.000651 0.001698 0.014573 14 H 0.001503 0.000314 -0.008196 0.004507 -0.002798 -0.002132 15 H 0.000768 -0.000134 -0.000613 0.000108 -0.000563 0.001659 16 O -0.012308 -0.001232 0.037874 -0.005059 0.002884 -0.002687 17 O 0.027193 0.004097 -0.147685 -0.006035 -0.011770 0.005045 18 H -0.000227 0.000066 0.000156 0.000104 -0.000173 -0.000228 19 O -0.019417 -0.000271 0.003411 -0.003717 0.006411 0.000243 20 O 0.003281 -0.000178 -0.000610 0.000701 -0.001135 0.000810 13 14 15 16 17 18 1 C -0.000019 0.000231 -0.000028 -0.003337 0.004642 0.000047 2 H -0.000023 0.000049 -0.000024 0.000459 -0.002884 0.000003 3 H -0.000003 -0.000017 0.000023 0.000172 0.000200 -0.000006 4 H -0.000005 0.000010 0.000002 -0.001241 0.000071 -0.000003 5 C -0.000257 0.000728 -0.000132 -0.002384 0.000035 0.000183 6 H 0.000032 0.000091 -0.000050 0.000550 0.001769 0.000079 7 C 0.000785 0.001503 0.000768 -0.012308 0.027193 -0.000227 8 H -0.000032 0.000314 -0.000134 -0.001232 0.004097 0.000066 9 C -0.005445 -0.008196 -0.000613 0.037874 -0.147685 0.000156 10 H -0.000651 0.004507 0.000108 -0.005059 -0.006035 0.000104 11 H 0.001698 -0.002798 -0.000563 0.002884 -0.011770 -0.000173 12 C 0.014573 -0.002132 0.001659 -0.002687 0.005045 -0.000228 13 H 0.019131 -0.002219 0.000228 -0.000204 0.000625 -0.000036 14 H -0.002219 0.006941 0.002037 -0.000713 0.002269 0.000019 15 H 0.000228 0.002037 0.002253 -0.000233 0.000204 -0.000020 16 O -0.000204 -0.000713 -0.000233 0.051958 -0.030530 -0.000055 17 O 0.000625 0.002269 0.000204 -0.030530 0.524915 0.000075 18 H -0.000036 0.000019 -0.000020 -0.000055 0.000075 -0.000105 19 O 0.000094 -0.000346 0.000071 0.002260 -0.002715 0.000627 20 O -0.000553 0.000171 0.000060 -0.000377 0.000474 -0.000085 19 20 1 C -0.001674 0.000113 2 H -0.000041 -0.000027 3 H 0.000060 -0.000001 4 H 0.000011 -0.000030 5 C -0.005118 0.000871 6 H -0.001481 0.000314 7 C -0.019417 0.003281 8 H -0.000271 -0.000178 9 C 0.003411 -0.000610 10 H -0.003717 0.000701 11 H 0.006411 -0.001135 12 C 0.000243 0.000810 13 H 0.000094 -0.000553 14 H -0.000346 0.000171 15 H 0.000071 0.000060 16 O 0.002260 -0.000377 17 O -0.002715 0.000474 18 H 0.000627 -0.000085 19 O 0.056628 -0.002280 20 O -0.002280 0.000415 Mulliken charges and spin densities: 1 2 1 C -1.109342 -0.001023 2 H 0.296442 0.000254 3 H 0.275358 -0.000075 4 H 0.249101 0.000643 5 C 0.505940 0.027533 6 H 0.370610 -0.002248 7 C 0.510189 -0.028792 8 H 0.275116 0.005069 9 C -0.256732 0.641305 10 H 0.452119 -0.128436 11 H 0.326113 0.000284 12 C -0.989652 0.008803 13 H 0.295462 0.027720 14 H 0.229273 0.002449 15 H 0.267074 0.005616 16 O -0.516866 0.035798 17 O -0.522340 0.369996 18 H 0.155151 0.000421 19 O -0.526823 0.032754 20 O -0.286191 0.001931 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.288442 -0.000201 5 C 0.876549 0.025284 7 C 0.785305 -0.023722 9 C 0.069381 0.641588 12 C -0.197843 0.044588 16 O -0.516866 0.035798 17 O -0.070221 0.241560 19 O -0.526823 0.032754 20 O -0.131039 0.002353 APT charges: 1 1 C -2.061716 2 H 0.389369 3 H 0.566311 4 H 0.873197 5 C 0.157015 6 H 0.661941 7 C -0.398925 8 H 0.585647 9 C -0.144258 10 H 0.463603 11 H 0.594737 12 C -2.323097 13 H 0.620159 14 H 0.791567 15 H 0.538066 16 O -0.372870 17 O -0.554480 18 H 0.779659 19 O -0.319514 20 O -0.846412 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.232839 5 C 0.818955 7 C 0.186722 9 C 0.450479 12 C -0.373305 16 O -0.372870 17 O -0.090876 19 O -0.319514 20 O -0.066752 Electronic spatial extent (au): = 1322.7867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7046 Y= -1.2312 Z= -0.7402 Tot= 3.0625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5191 YY= -51.9778 ZZ= -53.3464 XY= -3.3490 XZ= 4.2234 YZ= 3.5029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9047 YY= 2.6366 ZZ= 1.2680 XY= -3.3490 XZ= 4.2234 YZ= 3.5029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0499 YYY= -5.6695 ZZZ= -2.3141 XYY= -10.6690 XXY= -22.1546 XXZ= -9.4345 XZZ= -4.1786 YZZ= -2.3709 YYZ= -3.2693 XYZ= -5.2956 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.5992 YYYY= -604.7365 ZZZZ= -162.4388 XXXY= 45.3010 XXXZ= 34.0894 YYYX= 28.8252 YYYZ= 11.7178 ZZZX= 0.4339 ZZZY= 7.2952 XXYY= -223.5944 XXZZ= -172.0926 YYZZ= -125.8422 XXYZ= 19.7625 YYXZ= 6.5479 ZZXY= 8.7446 N-N= 5.086729338937D+02 E-N=-2.184286514226D+03 KE= 4.946301467858D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.330 -0.839 91.022 -1.995 5.152 86.013 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00052 0.58304 0.20804 0.19448 2 H(1) -0.00011 -0.48021 -0.17135 -0.16018 3 H(1) -0.00001 -0.02908 -0.01038 -0.00970 4 H(1) 0.00072 3.22893 1.15216 1.07706 5 C(13) -0.00031 -0.35329 -0.12606 -0.11785 6 H(1) -0.00051 -2.27501 -0.81178 -0.75886 7 C(13) 0.01020 11.47018 4.09285 3.82604 8 H(1) 0.00121 5.41948 1.93380 1.80774 9 C(13) 0.07160 80.49453 28.72245 26.85009 10 H(1) -0.02434 -108.78831 -38.81837 -36.28788 11 H(1) -0.00577 -25.80131 -9.20655 -8.60639 12 C(13) -0.00796 -8.94408 -3.19147 -2.98342 13 H(1) 0.02044 91.37134 32.60357 30.47820 14 H(1) 0.00257 11.47524 4.09465 3.82773 15 H(1) 0.00380 16.97986 6.05883 5.66387 16 O(17) 0.02150 -13.03550 -4.65139 -4.34818 17 O(17) 0.02989 -18.11648 -6.46441 -6.04301 18 H(1) -0.00008 -0.33653 -0.12008 -0.11225 19 O(17) 0.03131 -18.98102 -6.77290 -6.33139 20 O(17) 0.00093 -0.56310 -0.20093 -0.18783 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.002099 0.003675 -0.001576 2 Atom -0.002217 0.003737 -0.001520 3 Atom -0.001684 0.004169 -0.002484 4 Atom -0.000789 0.003489 -0.002700 5 Atom 0.037450 -0.013473 -0.023978 6 Atom -0.002640 0.002430 0.000210 7 Atom -0.003052 -0.001763 0.004815 8 Atom -0.003070 -0.003373 0.006443 9 Atom 0.622859 -0.253229 -0.369630 10 Atom 0.214015 -0.106968 -0.107047 11 Atom -0.006860 -0.036705 0.043565 12 Atom 0.027617 -0.009229 -0.018387 13 Atom 0.008798 -0.001468 -0.007330 14 Atom -0.002545 0.009717 -0.007172 15 Atom -0.003911 0.000794 0.003116 16 Atom 0.208278 -0.033277 -0.175000 17 Atom 1.640767 -0.813704 -0.827063 18 Atom 0.001778 0.000089 -0.001867 19 Atom -0.064474 0.157155 -0.092681 20 Atom 0.007462 -0.004581 -0.002881 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002922 0.003937 -0.003877 2 Atom -0.002380 0.001368 -0.005939 3 Atom -0.000634 0.000043 -0.001720 4 Atom -0.002775 0.000123 -0.001063 5 Atom -0.007446 -0.010942 0.007773 6 Atom -0.000183 -0.000585 0.006294 7 Atom -0.004755 0.010078 0.005799 8 Atom 0.002951 0.003414 0.007572 9 Atom 0.348484 -0.010083 -0.002266 10 Atom 0.016132 -0.035310 0.004170 11 Atom 0.014511 -0.005377 -0.020516 12 Atom -0.015334 0.007172 -0.004948 13 Atom -0.002831 0.002646 -0.002178 14 Atom -0.007409 -0.001751 0.003238 15 Atom -0.004083 0.004893 -0.009624 16 Atom -0.166496 -0.015077 -0.026128 17 Atom -0.341097 -0.158492 0.032145 18 Atom 0.002251 0.001337 0.001309 19 Atom 0.053047 -0.002505 0.034469 20 Atom 0.017511 -0.003163 0.001597 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0058 -0.781 -0.279 -0.261 -0.6945 0.0783 0.7152 1 C(13) Bbb -0.0020 -0.264 -0.094 -0.088 0.5835 0.6428 0.4963 Bcc 0.0078 1.046 0.373 0.349 -0.4209 0.7620 -0.4921 Baa -0.0054 -2.879 -1.027 -0.960 0.0584 0.5549 0.8298 2 H(1) Bbb -0.0029 -1.559 -0.556 -0.520 0.9660 0.1783 -0.1872 Bcc 0.0083 4.438 1.584 1.480 -0.2519 0.8126 -0.5256 Baa -0.0029 -1.554 -0.555 -0.518 0.0915 0.2428 0.9658 3 H(1) Bbb -0.0017 -0.926 -0.331 -0.309 0.9909 0.0736 -0.1124 Bcc 0.0046 2.481 0.885 0.827 -0.0984 0.9673 -0.2339 Baa -0.0030 -1.592 -0.568 -0.531 0.3012 0.2789 0.9119 4 H(1) Bbb -0.0020 -1.068 -0.381 -0.356 0.8502 0.3544 -0.3892 Bcc 0.0050 2.660 0.949 0.887 -0.4317 0.8925 -0.1303 Baa -0.0288 -3.858 -1.377 -1.287 0.1036 -0.4105 0.9060 5 C(13) Bbb -0.0120 -1.609 -0.574 -0.537 0.2197 0.8978 0.3817 Bcc 0.0407 5.467 1.951 1.824 0.9701 -0.1595 -0.1832 Baa -0.0051 -2.729 -0.974 -0.910 0.1332 -0.6329 0.7627 6 H(1) Bbb -0.0026 -1.399 -0.499 -0.467 0.9898 0.1236 -0.0704 Bcc 0.0077 4.128 1.473 1.377 -0.0497 0.7643 0.6430 Baa -0.0142 -1.902 -0.679 -0.634 0.6878 0.5066 -0.5199 7 C(13) Bbb 0.0021 0.280 0.100 0.093 -0.5210 0.8432 0.1322 Bcc 0.0121 1.622 0.579 0.541 0.5054 0.1799 0.8439 Baa -0.0077 -4.132 -1.474 -1.378 -0.2569 0.8769 -0.4062 8 H(1) Bbb -0.0041 -2.198 -0.784 -0.733 0.9238 0.0993 -0.3698 Bcc 0.0119 6.330 2.259 2.111 0.2840 0.4702 0.8356 Baa -0.3752 -50.348 -17.965 -16.794 -0.3241 0.9220 -0.2117 9 C(13) Bbb -0.3695 -49.579 -17.691 -16.538 -0.0613 0.2028 0.9773 Bcc 0.7447 99.927 35.656 33.332 0.9440 0.3297 -0.0092 Baa -0.1154 -61.567 -21.969 -20.537 0.1140 -0.6075 0.7861 10 H(1) Bbb -0.1032 -55.067 -19.649 -18.368 0.0274 0.7929 0.6088 Bcc 0.2186 116.634 41.618 38.905 0.9931 0.0478 -0.1071 Baa -0.0460 -24.519 -8.749 -8.179 -0.3179 0.9282 0.1936 11 H(1) Bbb -0.0039 -2.083 -0.743 -0.695 0.9354 0.2736 0.2242 Bcc 0.0499 26.603 9.492 8.874 -0.1551 -0.2524 0.9551 Baa -0.0206 -2.758 -0.984 -0.920 -0.0160 0.3820 0.9240 12 C(13) Bbb -0.0140 -1.872 -0.668 -0.624 0.3767 0.8584 -0.3483 Bcc 0.0345 4.631 1.652 1.545 0.9262 -0.3425 0.1576 Baa -0.0082 -4.387 -1.565 -1.463 -0.1049 0.2651 0.9585 13 H(1) Bbb -0.0019 -0.995 -0.355 -0.332 0.3016 0.9269 -0.2234 Bcc 0.0101 5.382 1.920 1.795 0.9477 -0.2656 0.1772 Baa -0.0078 -4.182 -1.492 -1.395 0.1737 -0.1073 0.9789 14 H(1) Bbb -0.0060 -3.206 -1.144 -1.069 0.8903 0.4420 -0.1095 Bcc 0.0138 7.388 2.636 2.464 -0.4210 0.8906 0.1723 Baa -0.0078 -4.140 -1.477 -1.381 -0.1079 0.7199 0.6856 15 H(1) Bbb -0.0062 -3.290 -1.174 -1.097 0.9355 0.3069 -0.1750 Bcc 0.0139 7.429 2.651 2.478 0.3364 -0.6225 0.7066 Baa -0.1880 13.604 4.854 4.538 0.1827 0.3516 0.9182 16 O(17) Bbb -0.1052 7.612 2.716 2.539 0.4158 0.8186 -0.3962 Bcc 0.2932 -21.215 -7.570 -7.077 0.8909 -0.4541 -0.0033 Baa -0.8643 62.537 22.315 20.860 0.1034 0.9270 -0.3605 17 O(17) Bbb -0.8333 60.300 21.517 20.114 0.1078 0.3498 0.9306 Bcc 1.6976 -122.837 -43.831 -40.974 0.9888 -0.1351 -0.0638 Baa -0.0025 -1.354 -0.483 -0.452 -0.0827 -0.3868 0.9185 18 H(1) Bbb -0.0014 -0.741 -0.264 -0.247 -0.6293 0.7349 0.2528 Bcc 0.0039 2.095 0.748 0.699 0.7728 0.5570 0.3042 Baa -0.1009 7.300 2.605 2.435 0.3452 -0.1936 0.9183 19 O(17) Bbb -0.0724 5.240 1.870 1.748 0.9136 -0.1546 -0.3760 Bcc 0.1733 -12.541 -4.475 -4.183 0.2148 0.9688 0.1235 Baa -0.0177 1.284 0.458 0.428 -0.5756 0.7910 -0.2075 20 O(17) Bbb -0.0023 0.169 0.060 0.056 -0.0619 0.2108 0.9756 Bcc 0.0201 -1.453 -0.518 -0.485 0.8154 0.5744 -0.0724 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 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 6 -0.000567380 0.000494033 -0.000814340 2 1 -0.000248369 -0.001146843 -0.003244436 3 1 0.001943369 0.003235285 -0.000737303 4 1 -0.003910357 0.001358483 0.000232458 5 6 0.002675715 0.006949627 -0.000724245 6 1 -0.000854415 0.001730414 0.003145553 7 6 -0.001329269 -0.005282961 0.002034620 8 1 0.001078797 -0.000318116 0.003042204 9 6 -0.003855503 -0.001997591 -0.000889850 10 1 0.011766197 -0.002368502 -0.002127992 11 1 0.000947093 0.000802891 -0.003728462 12 6 0.000316482 -0.000008141 -0.000116032 13 1 0.004394969 0.000168113 0.000299636 14 1 -0.000159100 -0.003535142 -0.002413357 15 1 -0.000549731 -0.001819328 0.003663896 16 8 -0.004630095 0.001971215 0.014185375 17 8 -0.013229590 -0.007876329 -0.009809397 18 1 0.004752276 0.008532940 0.006952287 19 8 -0.011018171 0.011857357 -0.002788496 20 8 0.012477082 -0.012747403 -0.006162122 ------------------------------------------------------------------- Cartesian Forces: Max 0.014185375 RMS 0.005365209 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017720392 RMS 0.004053323 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.21333 0.00158 0.00224 0.00256 0.00283 Eigenvalues --- 0.00831 0.01236 0.02376 0.03040 0.03874 Eigenvalues --- 0.04287 0.04445 0.04685 0.05531 0.05600 Eigenvalues --- 0.05653 0.06322 0.07083 0.07699 0.09793 Eigenvalues --- 0.10954 0.11851 0.12294 0.13312 0.14218 Eigenvalues --- 0.14436 0.15119 0.15630 0.17174 0.18598 Eigenvalues --- 0.19624 0.22175 0.22828 0.23663 0.24415 Eigenvalues --- 0.26326 0.27459 0.29199 0.30726 0.30951 Eigenvalues --- 0.31968 0.32808 0.32916 0.33201 0.33370 Eigenvalues --- 0.33503 0.33693 0.33729 0.34216 0.38638 Eigenvalues --- 0.48678 0.48773 0.63912 1.22211 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.93496 -0.15929 -0.10113 -0.10006 -0.09272 A18 D25 D21 D26 D33 1 0.06767 0.06171 -0.06051 -0.05522 -0.05241 RFO step: Lambda0=3.317583704D-04 Lambda=-4.51525515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03940320 RMS(Int)= 0.00235716 Iteration 2 RMS(Cart)= 0.00212674 RMS(Int)= 0.00002647 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00002550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06406 -0.00333 0.00000 -0.00970 -0.00970 2.05435 R2 2.06759 -0.00383 0.00000 -0.01174 -0.01174 2.05584 R3 2.06947 -0.00413 0.00000 -0.01183 -0.01183 2.05765 R4 2.88240 -0.00653 0.00000 -0.01703 -0.01703 2.86537 R5 2.07080 -0.00361 0.00000 -0.01037 -0.01037 2.06044 R6 2.95982 -0.00817 0.00000 -0.02419 -0.02419 2.93563 R7 2.70786 -0.01051 0.00000 -0.02887 -0.02887 2.67899 R8 2.07373 -0.00320 0.00000 -0.00682 -0.00682 2.06690 R9 2.86688 -0.00707 0.00000 -0.01590 -0.01590 2.85098 R10 2.71446 -0.00997 0.00000 -0.02906 -0.02906 2.68541 R11 2.06645 -0.00390 0.00000 -0.01046 -0.01046 2.05600 R12 2.85046 -0.00666 0.00000 -0.01462 -0.01462 2.83583 R13 2.22351 -0.01218 0.00000 0.02246 0.02246 2.24597 R14 2.08080 -0.00433 0.00000 -0.01366 -0.01366 2.06714 R15 2.06988 -0.00426 0.00000 -0.01252 -0.01252 2.05735 R16 2.07236 -0.00404 0.00000 -0.01143 -0.01143 2.06093 R17 2.69185 -0.01577 0.00000 -0.06827 -0.06827 2.62357 R18 1.84166 -0.01198 0.00000 -0.02418 -0.02418 1.81748 R19 2.76356 -0.01772 0.00000 -0.07362 -0.07362 2.68993 A1 1.89493 0.00064 0.00000 0.00110 0.00109 1.89602 A2 1.89081 0.00068 0.00000 0.00245 0.00246 1.89327 A3 1.95575 -0.00117 0.00000 -0.00605 -0.00605 1.94970 A4 1.90043 0.00039 0.00000 0.00204 0.00204 1.90247 A5 1.91837 -0.00025 0.00000 -0.00156 -0.00157 1.91680 A6 1.90266 -0.00024 0.00000 0.00226 0.00226 1.90492 A7 1.92022 0.00068 0.00000 0.00208 0.00205 1.92227 A8 2.01425 -0.00164 0.00000 -0.01525 -0.01527 1.99898 A9 1.98318 0.00025 0.00000 0.00152 0.00146 1.98464 A10 1.89044 0.00035 0.00000 0.00270 0.00268 1.89312 A11 1.78905 0.00014 0.00000 0.01187 0.01185 1.80090 A12 1.85109 0.00043 0.00000 0.00025 0.00021 1.85130 A13 1.87680 0.00035 0.00000 -0.00024 -0.00034 1.87646 A14 1.97124 -0.00183 0.00000 -0.01415 -0.01418 1.95706 A15 1.82524 0.00147 0.00000 0.00968 0.00969 1.83493 A16 1.91918 0.00057 0.00000 -0.00424 -0.00430 1.91487 A17 1.89761 0.00001 0.00000 0.00561 0.00559 1.90320 A18 1.96891 -0.00047 0.00000 0.00430 0.00435 1.97326 A19 1.96889 0.00022 0.00000 -0.00463 -0.00469 1.96420 A20 2.07217 -0.00117 0.00000 -0.01010 -0.01017 2.06200 A21 2.01250 0.00095 0.00000 0.00161 0.00151 2.01400 A22 1.91811 -0.00091 0.00000 -0.00173 -0.00174 1.91637 A23 1.94622 -0.00023 0.00000 0.00027 0.00027 1.94649 A24 1.94810 -0.00097 0.00000 -0.00885 -0.00886 1.93924 A25 1.88137 0.00073 0.00000 0.00531 0.00531 1.88668 A26 1.87729 0.00081 0.00000 0.00401 0.00400 1.88129 A27 1.89017 0.00069 0.00000 0.00163 0.00162 1.89179 A28 1.89796 -0.00292 0.00000 0.00417 0.00417 1.90212 A29 1.74514 -0.00061 0.00000 0.00912 0.00912 1.75425 A30 1.86927 -0.00286 0.00000 0.00859 0.00859 1.87786 A31 1.74209 -0.00050 0.00000 0.02244 0.02244 1.76454 D1 -3.12715 0.00038 0.00000 0.01783 0.01782 -3.10933 D2 -0.98196 0.00018 0.00000 0.01179 0.01179 -0.97018 D3 1.16175 -0.00037 0.00000 0.00082 0.00082 1.16257 D4 -1.01852 0.00025 0.00000 0.01414 0.01414 -1.00438 D5 1.12667 0.00004 0.00000 0.00810 0.00810 1.13477 D6 -3.01280 -0.00051 0.00000 -0.00287 -0.00287 -3.01567 D7 1.06322 0.00043 0.00000 0.01707 0.01707 1.08029 D8 -3.07478 0.00022 0.00000 0.01104 0.01103 -3.06374 D9 -0.93107 -0.00033 0.00000 0.00006 0.00007 -0.93100 D10 -2.86468 -0.00066 0.00000 -0.02036 -0.02035 -2.88502 D11 1.29793 -0.00046 0.00000 -0.00596 -0.00597 1.29196 D12 -0.84936 0.00021 0.00000 -0.00951 -0.00948 -0.85884 D13 -0.70377 -0.00065 0.00000 -0.02640 -0.02639 -0.73016 D14 -2.82435 -0.00045 0.00000 -0.01200 -0.01202 -2.83637 D15 1.31156 0.00021 0.00000 -0.01555 -0.01553 1.29603 D16 1.20612 -0.00016 0.00000 -0.01168 -0.01169 1.19443 D17 -0.91446 0.00004 0.00000 0.00272 0.00269 -0.91178 D18 -3.06175 0.00070 0.00000 -0.00083 -0.00082 -3.06257 D19 -1.00566 0.00095 0.00000 0.02390 0.02394 -0.98172 D20 -3.07687 -0.00007 0.00000 0.01331 0.01330 -3.06356 D21 1.22534 -0.00067 0.00000 0.00536 0.00534 1.23068 D22 -1.48294 -0.00016 0.00000 -0.02925 -0.02919 -1.51214 D23 2.36717 -0.00058 0.00000 -0.01285 -0.01285 2.35432 D24 2.70378 0.00021 0.00000 -0.01656 -0.01656 2.68722 D25 0.27071 -0.00021 0.00000 -0.00016 -0.00021 0.27049 D26 0.58230 0.00012 0.00000 -0.02365 -0.02363 0.55868 D27 -1.85077 -0.00030 0.00000 -0.00726 -0.00728 -1.85805 D28 -3.00773 -0.00110 0.00000 -0.02897 -0.02897 -3.03670 D29 -1.00698 0.00003 0.00000 -0.02200 -0.02199 -1.02898 D30 1.12666 0.00044 0.00000 -0.02055 -0.02056 1.10610 D31 1.19242 -0.00008 0.00000 -0.01538 -0.01538 1.17704 D32 -3.00557 0.00008 0.00000 -0.00970 -0.00971 -3.01529 D33 -0.88887 0.00013 0.00000 -0.01362 -0.01363 -0.90250 D34 -1.22368 -0.00020 0.00000 0.00399 0.00400 -1.21967 D35 0.86151 -0.00003 0.00000 0.00967 0.00967 0.87118 D36 2.97822 0.00001 0.00000 0.00575 0.00575 2.98397 D37 -0.92498 0.00097 0.00000 0.01760 0.01760 -0.90738 D38 2.13591 -0.00081 0.00000 -0.14229 -0.14229 1.99362 Item Value Threshold Converged? Maximum Force 0.017720 0.000450 NO RMS Force 0.004053 0.000300 NO Maximum Displacement 0.190898 0.001800 NO RMS Displacement 0.039749 0.001200 NO Predicted change in Energy=-2.190916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485868 -1.545832 0.727724 2 1 0 1.408829 -0.944843 1.630331 3 1 0 0.881966 -2.441859 0.854122 4 1 0 2.526858 -1.835804 0.594033 5 6 0 1.021508 -0.781209 -0.496550 6 1 0 1.078594 -1.417212 -1.380334 7 6 0 -0.419881 -0.211222 -0.392730 8 1 0 -0.733651 0.075915 -1.400405 9 6 0 -0.493349 0.985155 0.523447 10 1 0 0.798614 1.325033 0.511916 11 1 0 -0.639720 0.704884 1.564474 12 6 0 -1.272918 2.182115 0.063519 13 1 0 -2.337416 1.934903 0.015444 14 1 0 -1.151471 3.023414 0.743771 15 1 0 -0.958586 2.496648 -0.932303 16 8 0 1.854016 0.315746 -0.833280 17 8 0 1.949286 1.163363 0.262138 18 1 0 -2.938173 -1.442526 -0.659105 19 8 0 -1.218626 -1.300409 0.048949 20 8 0 -2.576689 -0.874468 0.027656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087116 0.000000 3 H 1.087906 1.766676 0.000000 4 H 1.088860 1.765704 1.772179 0.000000 5 C 1.516287 2.168044 2.145122 2.137199 0.000000 6 H 2.150889 3.065337 2.466041 2.484112 1.090336 7 C 2.582340 2.824032 2.867959 3.506599 1.553469 8 H 3.476386 3.849354 3.745971 4.273566 2.152254 9 C 3.219460 2.927177 3.707461 4.133333 2.540715 10 H 2.959858 2.602989 3.783323 3.603395 2.345835 11 H 3.206867 2.631063 3.566808 4.174214 3.035782 12 C 4.685046 4.407327 5.162336 5.555485 3.789374 13 H 5.219230 4.993511 5.497622 6.181759 4.349917 14 H 5.275777 4.805017 5.832346 6.096271 4.553613 15 H 5.007264 4.900573 5.564873 5.766122 3.854219 16 O 2.457181 2.802972 3.375884 2.668165 1.417661 17 O 2.787699 2.570715 3.806212 3.072254 2.284237 18 H 4.637467 4.938181 4.228709 5.620639 4.017815 19 O 2.799152 3.087185 2.522637 3.822618 2.363332 20 O 4.176744 4.296263 3.886136 5.224092 3.637377 6 7 8 9 10 6 H 0.000000 7 C 2.162221 0.000000 8 H 2.348204 1.093758 0.000000 9 C 3.444816 1.508674 2.141418 0.000000 10 H 3.343488 2.159444 2.750474 1.335971 0.000000 11 H 4.015942 2.172148 3.032315 1.087986 1.887133 12 C 4.535359 2.581452 2.621061 1.500658 2.286241 13 H 4.985378 2.906785 2.834172 2.135573 3.233127 14 H 5.404089 3.505671 3.668763 2.153176 2.596360 15 H 4.434990 2.813166 2.475816 2.149481 2.558556 16 O 1.975776 2.375371 2.659919 2.792658 1.985469 17 O 3.180439 2.816254 3.338374 2.463027 1.188516 18 H 4.081081 2.815823 2.777608 3.642695 4.795232 19 O 2.708082 1.421057 2.056720 2.444377 3.343134 20 O 3.954503 2.295308 2.517812 2.836250 4.057707 11 12 13 14 15 11 H 0.000000 12 C 2.199095 0.000000 13 H 2.606648 1.093883 0.000000 14 H 2.512176 1.088704 1.766857 0.000000 15 H 3.089660 1.090595 1.764923 1.767459 0.000000 16 O 3.481289 3.750373 4.572756 4.341832 3.560460 17 O 2.934150 3.385248 4.362561 3.647801 3.414683 18 H 3.852085 4.053798 3.496134 5.010488 4.417069 19 O 2.579369 3.482977 3.423457 4.379810 3.930410 20 O 2.933941 3.323222 2.819569 4.211598 3.860596 16 17 18 19 20 16 O 0.000000 17 O 1.388335 0.000000 18 H 5.107536 5.614855 0.000000 19 O 3.582096 4.018866 1.865042 0.000000 20 O 4.667865 4.969123 0.961770 1.423452 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 6 0 1.463906 -1.561011 0.730865 2 1 0 1.384547 -0.964390 1.636165 3 1 0 0.849600 -2.451414 0.846398 4 1 0 2.503060 -1.861025 0.605299 5 6 0 1.019090 -0.784658 -0.493284 6 1 0 1.077957 -1.416190 -1.380152 7 6 0 -0.417246 -0.200315 -0.399734 8 1 0 -0.718477 0.095788 -1.408640 9 6 0 -0.487006 0.991537 0.522610 10 1 0 0.808455 1.318025 0.525197 11 1 0 -0.646115 0.706892 1.560577 12 6 0 -1.249765 2.199130 0.062294 13 1 0 -2.316260 1.963276 0.002781 14 1 0 -1.126068 3.035243 0.748509 15 1 0 -0.922785 2.516031 -0.928693 16 8 0 1.866048 0.305477 -0.815823 17 8 0 1.959706 1.145822 0.285324 18 1 0 -2.945503 -1.403838 -0.696896 19 8 0 -1.231358 -1.283631 0.028111 20 8 0 -2.584681 -0.843480 -0.003494 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1007403 1.3347400 0.9330418 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 514.7982212241 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 = 514.7860249340 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001228 0.000777 0.003807 Ang= -0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.815563976 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 0.000063629 0.000044683 0.000120243 2 1 -0.000050467 -0.000055050 0.000012841 3 1 0.000013951 -0.000022847 -0.000045342 4 1 0.000038427 0.000039874 0.000029554 5 6 -0.000027820 -0.000369399 -0.000229656 6 1 -0.000119612 -0.000169950 0.000093957 7 6 0.000005237 0.000023494 -0.000083367 8 1 0.000002562 0.000066376 -0.000055749 9 6 -0.000196705 -0.000000290 0.000086357 10 1 0.000012034 0.000214933 0.000119844 11 1 -0.000244187 -0.000027054 -0.000037110 12 6 -0.000207200 -0.000022463 -0.000018444 13 1 -0.000045530 0.000035535 -0.000030872 14 1 0.000010174 0.000023136 0.000013598 15 1 0.000035646 0.000027530 -0.000005757 16 8 -0.000005823 -0.000338723 -0.000978906 17 8 0.000986042 0.000739484 0.000836310 18 1 -0.000264021 -0.000040066 -0.000558570 19 8 0.001619631 -0.000580002 0.000163346 20 8 -0.001625969 0.000410799 0.000567725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001625969 RMS 0.000414438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002117153 RMS 0.000478051 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.21184 -0.00078 0.00159 0.00232 0.00268 Eigenvalues --- 0.00812 0.01210 0.02354 0.03040 0.03870 Eigenvalues --- 0.04287 0.04444 0.04685 0.05531 0.05599 Eigenvalues --- 0.05652 0.06322 0.07086 0.07708 0.09792 Eigenvalues --- 0.10957 0.11851 0.12294 0.13312 0.14218 Eigenvalues --- 0.14435 0.15119 0.15639 0.17352 0.18605 Eigenvalues --- 0.19633 0.22309 0.22844 0.23670 0.24425 Eigenvalues --- 0.26597 0.27546 0.29224 0.30733 0.30963 Eigenvalues --- 0.31974 0.32807 0.32916 0.33202 0.33372 Eigenvalues --- 0.33502 0.33705 0.33734 0.34214 0.39018 Eigenvalues --- 0.48711 0.48831 0.63914 1.22842 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.93639 -0.15451 -0.09972 -0.09958 -0.09202 A18 D25 D21 D26 R12 1 0.06774 0.06158 -0.05996 -0.05415 0.05263 RFO step: Lambda0=4.505814000D-06 Lambda=-1.15571587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05077345 RMS(Int)= 0.06167725 Iteration 2 RMS(Cart)= 0.03542039 RMS(Int)= 0.04002213 Iteration 3 RMS(Cart)= 0.03579413 RMS(Int)= 0.01886776 Iteration 4 RMS(Cart)= 0.03157116 RMS(Int)= 0.00278508 Iteration 5 RMS(Cart)= 0.00252244 RMS(Int)= 0.00002116 Iteration 6 RMS(Cart)= 0.00000867 RMS(Int)= 0.00002057 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 -0.00002 0.00000 -0.00081 -0.00081 2.05354 R2 2.05584 0.00001 0.00000 -0.00031 -0.00031 2.05554 R3 2.05765 0.00002 0.00000 -0.00021 -0.00021 2.05743 R4 2.86537 0.00011 0.00000 0.00085 0.00085 2.86622 R5 2.06044 0.00002 0.00000 -0.00030 -0.00030 2.06013 R6 2.93563 0.00082 0.00000 0.00364 0.00364 2.93927 R7 2.67899 0.00106 0.00000 0.00190 0.00190 2.68089 R8 2.06690 0.00007 0.00000 0.00324 0.00324 2.07014 R9 2.85098 0.00006 0.00000 -0.00143 -0.00143 2.84956 R10 2.68541 0.00037 0.00000 0.00860 0.00860 2.69401 R11 2.05600 0.00000 0.00000 -0.00061 -0.00061 2.05539 R12 2.83583 0.00017 0.00000 0.00169 0.00169 2.83752 R13 2.24597 0.00004 0.00000 0.01025 0.01025 2.25622 R14 2.06714 0.00004 0.00000 -0.00013 -0.00013 2.06701 R15 2.05735 0.00003 0.00000 -0.00031 -0.00031 2.05704 R16 2.06093 0.00002 0.00000 0.00038 0.00038 2.06130 R17 2.62357 0.00140 0.00000 0.01217 0.01217 2.63574 R18 1.81748 0.00052 0.00000 0.00653 0.00653 1.82401 R19 2.68993 0.00191 0.00000 0.00021 0.00021 2.69014 A1 1.89602 -0.00001 0.00000 -0.00202 -0.00201 1.89401 A2 1.89327 -0.00002 0.00000 0.00012 0.00012 1.89339 A3 1.94970 0.00005 0.00000 0.00472 0.00472 1.95442 A4 1.90247 0.00001 0.00000 0.00221 0.00221 1.90468 A5 1.91680 -0.00005 0.00000 -0.00460 -0.00460 1.91220 A6 1.90492 0.00001 0.00000 -0.00040 -0.00040 1.90452 A7 1.92227 0.00025 0.00000 -0.00267 -0.00268 1.91958 A8 1.99898 -0.00015 0.00000 -0.00648 -0.00649 1.99248 A9 1.98464 -0.00050 0.00000 0.00248 0.00244 1.98709 A10 1.89312 -0.00044 0.00000 0.00353 0.00352 1.89664 A11 1.80090 -0.00021 0.00000 0.00972 0.00972 1.81062 A12 1.85130 0.00105 0.00000 -0.00482 -0.00483 1.84647 A13 1.87646 -0.00031 0.00000 -0.00604 -0.00606 1.87040 A14 1.95706 0.00122 0.00000 -0.00195 -0.00195 1.95510 A15 1.83493 -0.00048 0.00000 -0.00468 -0.00466 1.83026 A16 1.91487 -0.00028 0.00000 -0.00533 -0.00539 1.90949 A17 1.90320 0.00019 0.00000 0.00917 0.00916 1.91236 A18 1.97326 -0.00036 0.00000 0.00858 0.00858 1.98184 A19 1.96420 0.00000 0.00000 -0.00245 -0.00256 1.96164 A20 2.06200 -0.00007 0.00000 -0.00701 -0.00709 2.05492 A21 2.01400 -0.00003 0.00000 -0.00535 -0.00544 2.00857 A22 1.91637 0.00009 0.00000 -0.00203 -0.00203 1.91434 A23 1.94649 -0.00002 0.00000 0.00040 0.00040 1.94689 A24 1.93924 -0.00002 0.00000 -0.00089 -0.00089 1.93835 A25 1.88668 -0.00002 0.00000 0.00160 0.00160 1.88828 A26 1.88129 -0.00002 0.00000 0.00327 0.00327 1.88455 A27 1.89179 -0.00001 0.00000 -0.00217 -0.00217 1.88962 A28 1.90212 0.00212 0.00000 -0.00208 -0.00208 1.90005 A29 1.75425 0.00050 0.00000 -0.00367 -0.00367 1.75058 A30 1.87786 0.00037 0.00000 0.03388 0.03388 1.91174 A31 1.76454 0.00027 0.00000 0.02973 0.02973 1.79427 D1 -3.10933 0.00007 0.00000 0.07694 0.07694 -3.03239 D2 -0.97018 -0.00042 0.00000 0.07481 0.07482 -0.89536 D3 1.16257 0.00048 0.00000 0.06502 0.06502 1.22759 D4 -1.00438 0.00006 0.00000 0.07439 0.07438 -0.93000 D5 1.13477 -0.00043 0.00000 0.07225 0.07225 1.20703 D6 -3.01567 0.00047 0.00000 0.06246 0.06246 -2.95321 D7 1.08029 0.00006 0.00000 0.07408 0.07407 1.15436 D8 -3.06374 -0.00044 0.00000 0.07194 0.07195 -2.99180 D9 -0.93100 0.00047 0.00000 0.06216 0.06215 -0.86885 D10 -2.88502 0.00007 0.00000 -0.02927 -0.02926 -2.91428 D11 1.29196 -0.00012 0.00000 -0.01749 -0.01748 1.27447 D12 -0.85884 -0.00009 0.00000 -0.02380 -0.02379 -0.88262 D13 -0.73016 -0.00004 0.00000 -0.03460 -0.03460 -0.76476 D14 -2.83637 -0.00024 0.00000 -0.02282 -0.02283 -2.85920 D15 1.29603 -0.00020 0.00000 -0.02913 -0.02913 1.26689 D16 1.19443 0.00001 0.00000 -0.02425 -0.02426 1.17017 D17 -0.91178 -0.00018 0.00000 -0.01247 -0.01249 -0.92426 D18 -3.06257 -0.00015 0.00000 -0.01878 -0.01879 -3.08136 D19 -0.98172 0.00049 0.00000 0.03568 0.03570 -0.94602 D20 -3.06356 0.00058 0.00000 0.03147 0.03145 -3.03212 D21 1.23068 0.00075 0.00000 0.02534 0.02534 1.25602 D22 -1.51214 -0.00005 0.00000 -0.05162 -0.05161 -1.56375 D23 2.35432 0.00008 0.00000 -0.03092 -0.03091 2.32341 D24 2.68722 -0.00025 0.00000 -0.03923 -0.03924 2.64798 D25 0.27049 -0.00012 0.00000 -0.01852 -0.01854 0.25195 D26 0.55868 -0.00005 0.00000 -0.05306 -0.05305 0.50562 D27 -1.85805 0.00008 0.00000 -0.03236 -0.03236 -1.89041 D28 -3.03670 0.00041 0.00000 -0.07822 -0.07821 -3.11491 D29 -1.02898 -0.00011 0.00000 -0.08334 -0.08339 -1.11237 D30 1.10610 -0.00057 0.00000 -0.07773 -0.07769 1.02841 D31 1.17704 -0.00007 0.00000 -0.02722 -0.02721 1.14984 D32 -3.01529 -0.00005 0.00000 -0.02631 -0.02629 -3.04158 D33 -0.90250 -0.00010 0.00000 -0.02942 -0.02940 -0.93190 D34 -1.21967 0.00005 0.00000 -0.00708 -0.00709 -1.22677 D35 0.87118 0.00007 0.00000 -0.00616 -0.00618 0.86501 D36 2.98397 0.00002 0.00000 -0.00927 -0.00929 2.97469 D37 -0.90738 -0.00021 0.00000 0.00839 0.00839 -0.89899 D38 1.99362 -0.00053 0.00000 -0.77080 -0.77080 1.22282 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 1.065294 0.001800 NO RMS Displacement 0.133177 0.001200 NO Predicted change in Energy=-8.168276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512933 -1.528404 0.732997 2 1 0 1.370416 -0.940170 1.635524 3 1 0 0.974069 -2.466802 0.843540 4 1 0 2.575502 -1.738076 0.621851 5 6 0 1.018121 -0.801177 -0.502641 6 1 0 1.073658 -1.459616 -1.369737 7 6 0 -0.434198 -0.257485 -0.382524 8 1 0 -0.756763 0.028339 -1.389655 9 6 0 -0.515556 0.941224 0.528684 10 1 0 0.788755 1.294304 0.521000 11 1 0 -0.693460 0.662702 1.564921 12 6 0 -1.291626 2.133304 0.047721 13 1 0 -2.350690 1.873456 -0.037655 14 1 0 -1.202000 2.972588 0.735097 15 1 0 -0.944182 2.457013 -0.934281 16 8 0 1.817468 0.311024 -0.872334 17 8 0 1.937941 1.164248 0.224431 18 1 0 -2.839026 -0.878797 -0.741730 19 8 0 -1.204745 -1.368988 0.068234 20 8 0 -2.571558 -0.986892 0.179373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086686 0.000000 3 H 1.087743 1.764918 0.000000 4 H 1.088747 1.765339 1.773352 0.000000 5 C 1.516739 2.171446 2.142067 2.137217 0.000000 6 H 2.149229 3.064226 2.433708 2.509880 1.090176 7 C 2.578941 2.791989 2.892668 3.501316 1.555397 8 H 3.475718 3.822905 3.769438 4.274385 2.150605 9 C 3.202432 2.884723 3.732661 4.091695 2.540031 10 H 2.921824 2.563858 3.779457 3.521075 2.343393 11 H 3.218883 2.614147 3.618679 4.164040 3.057329 12 C 4.662966 4.365068 5.189188 5.501989 3.774785 13 H 5.205203 4.956071 5.537903 6.143735 4.326518 14 H 5.256405 4.768413 5.859522 6.039264 4.549971 15 H 4.969988 4.847897 5.575329 5.692846 3.827891 16 O 2.460351 2.838079 3.372220 2.646888 1.418668 17 O 2.773021 2.596506 3.807476 2.997985 2.288580 18 H 4.640727 4.834718 4.424311 5.649321 3.865329 19 O 2.802337 3.044952 2.559985 3.838357 2.364200 20 O 4.157258 4.202584 3.899066 5.220372 3.658610 6 7 8 9 10 6 H 0.000000 7 C 2.166412 0.000000 8 H 2.358993 1.095471 0.000000 9 C 3.448716 1.507920 2.138121 0.000000 10 H 3.352631 2.172561 2.764398 1.351278 0.000000 11 H 4.029784 2.169447 3.022572 1.087663 1.919806 12 C 4.529109 2.576075 2.604420 1.501553 2.292574 13 H 4.960844 2.886656 2.788003 2.134833 3.240930 14 H 5.408639 3.503137 3.658060 2.154124 2.612581 15 H 4.427334 2.816562 2.478094 2.149791 2.544171 16 O 1.983893 2.373418 2.640870 2.793385 1.991599 17 O 3.189517 2.831389 3.340209 2.482329 1.193942 18 H 4.005102 2.509632 2.361889 3.213244 4.413349 19 O 2.695755 1.425610 2.068489 2.454399 3.357405 20 O 3.988835 2.327245 2.604999 2.840210 4.075815 11 12 13 14 15 11 H 0.000000 12 C 2.195989 0.000000 13 H 2.603956 1.093813 0.000000 14 H 2.506550 1.088538 1.767689 0.000000 15 H 3.086815 1.090795 1.767128 1.766100 0.000000 16 O 3.516908 3.719363 4.528953 4.334159 3.497973 17 O 2.995452 3.376448 4.354770 3.659249 3.364593 18 H 3.507180 3.477130 2.882549 4.437796 3.841242 19 O 2.574733 3.503429 3.440617 4.392493 3.963737 20 O 2.857998 3.375082 2.877060 4.226346 3.968509 16 17 18 19 20 16 O 0.000000 17 O 1.394774 0.000000 18 H 4.807875 5.284592 0.000000 19 O 3.583417 4.039574 1.888704 0.000000 20 O 4.696192 4.996500 0.965223 1.423561 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 6 0 1.454991 -1.557190 0.725727 2 1 0 1.296972 -0.992584 1.640679 3 1 0 0.889015 -2.483899 0.789509 4 1 0 2.515044 -1.791463 0.643425 5 6 0 1.020973 -0.780596 -0.502698 6 1 0 1.089106 -1.414109 -1.387290 7 6 0 -0.420294 -0.202535 -0.414078 8 1 0 -0.701181 0.121636 -1.422082 9 6 0 -0.501988 0.970184 0.530314 10 1 0 0.810387 1.288740 0.576649 11 1 0 -0.721921 0.665668 1.551054 12 6 0 -1.230767 2.196178 0.060759 13 1 0 -2.292592 1.967075 -0.067562 14 1 0 -1.143181 3.011918 0.776170 15 1 0 -0.842135 2.539747 -0.898803 16 8 0 1.860396 0.320625 -0.811407 17 8 0 1.965285 1.137263 0.314424 18 1 0 -2.826584 -0.749076 -0.871590 19 8 0 -1.233672 -1.306238 -0.023412 20 8 0 -2.593312 -0.891637 0.054108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1008518 1.3329654 0.9348771 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 514.6524592434 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 = 514.6399583780 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.24D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006152 0.002260 0.001112 Ang= -0.76 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5044 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) = -497.813638580 A.U. after 17 cycles NFock= 17 Conv=0.42D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7588 S= 0.5044 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7588, 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 6 -0.000269887 -0.000156421 -0.000295923 2 1 0.000106463 0.000179280 0.000110854 3 1 0.000005233 -0.000106084 0.000084449 4 1 -0.000024912 -0.000128044 -0.000126025 5 6 -0.000165199 0.000520684 0.000351832 6 1 0.000269127 0.000685468 -0.000442208 7 6 0.000017950 -0.001321548 0.004242629 8 1 -0.000724425 -0.000716500 -0.000978696 9 6 0.000725605 0.000261005 0.000277278 10 1 -0.000091647 -0.000718128 -0.000709996 11 1 0.000953054 0.000192207 0.000092874 12 6 0.001214316 -0.000147078 -0.000182399 13 1 -0.000510823 0.000507516 0.000290679 14 1 -0.000373082 -0.000055072 0.000018753 15 1 -0.000176753 0.000018186 -0.000105159 16 8 0.000263020 0.000928003 0.002336467 17 8 -0.003158746 -0.001846244 -0.001673268 18 1 -0.000891972 -0.002998745 -0.000273708 19 8 -0.000163466 0.001171897 -0.002865404 20 8 0.002996145 0.003729620 -0.000153029 ------------------------------------------------------------------- Cartesian Forces: Max 0.004242629 RMS 0.001245830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007049653 RMS 0.001581993 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.21156 0.00129 0.00228 0.00266 0.00753 Eigenvalues --- 0.00848 0.01217 0.02365 0.03040 0.03870 Eigenvalues --- 0.04287 0.04444 0.04685 0.05532 0.05599 Eigenvalues --- 0.05654 0.06321 0.07087 0.07708 0.09788 Eigenvalues --- 0.10957 0.11854 0.12294 0.13313 0.14217 Eigenvalues --- 0.14435 0.15119 0.15638 0.17357 0.18604 Eigenvalues --- 0.19631 0.22328 0.22868 0.23672 0.24426 Eigenvalues --- 0.26601 0.27545 0.29233 0.30732 0.30967 Eigenvalues --- 0.31975 0.32807 0.32917 0.33202 0.33372 Eigenvalues --- 0.33503 0.33705 0.33734 0.34215 0.39081 Eigenvalues --- 0.48717 0.48847 0.63916 1.23359 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 -0.93659 0.15372 0.09959 0.09940 0.09172 A18 D25 D21 D26 R12 1 -0.06761 -0.06109 0.05900 0.05549 -0.05260 RFO step: Lambda0=4.409301601D-05 Lambda=-3.27487153D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04422488 RMS(Int)= 0.03326974 Iteration 2 RMS(Cart)= 0.03635466 RMS(Int)= 0.01196282 Iteration 3 RMS(Cart)= 0.01897986 RMS(Int)= 0.00103391 Iteration 4 RMS(Cart)= 0.00100711 RMS(Int)= 0.00001135 Iteration 5 RMS(Cart)= 0.00000197 RMS(Int)= 0.00001128 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05354 0.00018 0.00000 0.00063 0.00063 2.05417 R2 2.05554 0.00010 0.00000 0.00037 0.00037 2.05590 R3 2.05743 0.00001 0.00000 0.00023 0.00023 2.05766 R4 2.86622 -0.00014 0.00000 -0.00015 -0.00015 2.86607 R5 2.06013 -0.00005 0.00000 0.00013 0.00013 2.06026 R6 2.93927 -0.00261 0.00000 -0.00212 -0.00212 2.93715 R7 2.68089 -0.00295 0.00000 -0.00190 -0.00190 2.67899 R8 2.07014 0.00093 0.00000 -0.00066 -0.00066 2.06948 R9 2.84956 0.00075 0.00000 0.00193 0.00193 2.85148 R10 2.69401 -0.00357 0.00000 -0.00988 -0.00988 2.68413 R11 2.05539 -0.00012 0.00000 0.00018 0.00018 2.05556 R12 2.83752 0.00017 0.00000 -0.00078 -0.00078 2.83675 R13 2.25622 -0.00017 0.00000 -0.00914 -0.00914 2.24709 R14 2.06701 0.00035 0.00000 0.00063 0.00063 2.06764 R15 2.05704 -0.00006 0.00000 0.00029 0.00029 2.05733 R16 2.06130 0.00004 0.00000 -0.00019 -0.00019 2.06112 R17 2.63574 -0.00372 0.00000 -0.00862 -0.00862 2.62712 R18 1.82401 0.00017 0.00000 -0.00329 -0.00329 1.82072 R19 2.69014 -0.00186 0.00000 0.00262 0.00262 2.69276 A1 1.89401 0.00000 0.00000 0.00082 0.00082 1.89483 A2 1.89339 0.00005 0.00000 0.00004 0.00004 1.89343 A3 1.95442 -0.00003 0.00000 -0.00114 -0.00114 1.95328 A4 1.90468 -0.00007 0.00000 -0.00155 -0.00155 1.90314 A5 1.91220 0.00016 0.00000 0.00242 0.00242 1.91463 A6 1.90452 -0.00012 0.00000 -0.00065 -0.00065 1.90387 A7 1.91958 -0.00083 0.00000 0.00186 0.00185 1.92144 A8 1.99248 0.00046 0.00000 0.00302 0.00302 1.99550 A9 1.98709 0.00167 0.00000 -0.00160 -0.00161 1.98548 A10 1.89664 0.00151 0.00000 -0.00197 -0.00197 1.89468 A11 1.81062 0.00069 0.00000 -0.00558 -0.00558 1.80504 A12 1.84647 -0.00348 0.00000 0.00341 0.00341 1.84988 A13 1.87040 0.00081 0.00000 0.00295 0.00294 1.87334 A14 1.95510 -0.00388 0.00000 0.00141 0.00141 1.95652 A15 1.83026 0.00162 0.00000 0.00293 0.00294 1.83320 A16 1.90949 0.00114 0.00000 0.00392 0.00390 1.91338 A17 1.91236 -0.00112 0.00000 -0.00722 -0.00722 1.90514 A18 1.98184 0.00138 0.00000 -0.00393 -0.00393 1.97791 A19 1.96164 -0.00008 0.00000 0.00263 0.00257 1.96421 A20 2.05492 0.00074 0.00000 0.00568 0.00563 2.06055 A21 2.00857 -0.00015 0.00000 0.00373 0.00367 2.01224 A22 1.91434 0.00057 0.00000 0.00364 0.00364 1.91798 A23 1.94689 0.00004 0.00000 -0.00072 -0.00072 1.94617 A24 1.93835 0.00017 0.00000 0.00119 0.00119 1.93954 A25 1.88828 -0.00062 0.00000 -0.00364 -0.00364 1.88464 A26 1.88455 -0.00019 0.00000 -0.00207 -0.00207 1.88248 A27 1.88962 -0.00001 0.00000 0.00138 0.00138 1.89100 A28 1.90005 -0.00705 0.00000 -0.00008 -0.00008 1.89997 A29 1.75058 -0.00224 0.00000 0.00151 0.00151 1.75209 A30 1.91174 -0.00230 0.00000 -0.02385 -0.02385 1.88788 A31 1.79427 -0.00001 0.00000 -0.01865 -0.01865 1.77562 D1 -3.03239 -0.00022 0.00000 -0.01682 -0.01682 -3.04921 D2 -0.89536 0.00145 0.00000 -0.01581 -0.01580 -0.91116 D3 1.22759 -0.00157 0.00000 -0.01005 -0.01005 1.21754 D4 -0.93000 -0.00013 0.00000 -0.01488 -0.01488 -0.94489 D5 1.20703 0.00155 0.00000 -0.01387 -0.01387 1.19316 D6 -2.95321 -0.00147 0.00000 -0.00812 -0.00812 -2.96133 D7 1.15436 -0.00019 0.00000 -0.01571 -0.01571 1.13865 D8 -2.99180 0.00148 0.00000 -0.01470 -0.01470 -3.00649 D9 -0.86885 -0.00153 0.00000 -0.00895 -0.00895 -0.87780 D10 -2.91428 0.00015 0.00000 0.02310 0.02310 -2.89118 D11 1.27447 0.00050 0.00000 0.01554 0.01555 1.29002 D12 -0.88262 0.00001 0.00000 0.01760 0.01760 -0.86502 D13 -0.76476 0.00053 0.00000 0.02613 0.02613 -0.73864 D14 -2.85920 0.00088 0.00000 0.01858 0.01858 -2.84062 D15 1.26689 0.00039 0.00000 0.02063 0.02063 1.28752 D16 1.17017 0.00033 0.00000 0.02052 0.02051 1.19068 D17 -0.92426 0.00069 0.00000 0.01297 0.01296 -0.91130 D18 -3.08136 0.00020 0.00000 0.01502 0.01501 -3.06634 D19 -0.94602 -0.00185 0.00000 -0.02100 -0.02099 -0.96701 D20 -3.03212 -0.00217 0.00000 -0.01880 -0.01881 -3.05092 D21 1.25602 -0.00276 0.00000 -0.01562 -0.01561 1.24040 D22 -1.56375 0.00017 0.00000 0.02634 0.02635 -1.53739 D23 2.32341 -0.00036 0.00000 0.01036 0.01036 2.33377 D24 2.64798 0.00083 0.00000 0.01923 0.01923 2.66721 D25 0.25195 0.00029 0.00000 0.00325 0.00324 0.25519 D26 0.50562 0.00046 0.00000 0.02841 0.02842 0.53404 D27 -1.89041 -0.00007 0.00000 0.01243 0.01243 -1.87798 D28 -3.11491 -0.00073 0.00000 0.04963 0.04964 -3.06527 D29 -1.11237 0.00054 0.00000 0.05125 0.05124 -1.06113 D30 1.02841 0.00216 0.00000 0.04820 0.04821 1.07662 D31 1.14984 0.00060 0.00000 0.01877 0.01878 1.16862 D32 -3.04158 0.00023 0.00000 0.01616 0.01617 -3.02541 D33 -0.93190 0.00037 0.00000 0.01825 0.01826 -0.91364 D34 -1.22677 0.00001 0.00000 0.00279 0.00278 -1.22398 D35 0.86501 -0.00036 0.00000 0.00018 0.00017 0.86518 D36 2.97469 -0.00022 0.00000 0.00227 0.00226 2.97695 D37 -0.89899 0.00029 0.00000 -0.00891 -0.00891 -0.90790 D38 1.22282 0.00558 0.00000 0.49976 0.49976 1.72258 Item Value Threshold Converged? Maximum Force 0.007050 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.738663 0.001800 NO RMS Displacement 0.088526 0.001200 NO Predicted change in Energy=-2.053659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497209 -1.539581 0.727363 2 1 0 1.370590 -0.956436 1.635945 3 1 0 0.939077 -2.467691 0.830843 4 1 0 2.554580 -1.772011 0.610851 5 6 0 1.016622 -0.788026 -0.499197 6 1 0 1.069583 -1.431798 -1.377483 7 6 0 -0.428876 -0.228919 -0.382160 8 1 0 -0.751913 0.053878 -1.389614 9 6 0 -0.501143 0.971674 0.529023 10 1 0 0.794482 1.312513 0.515882 11 1 0 -0.658565 0.696561 1.569573 12 6 0 -1.273495 2.169800 0.058498 13 1 0 -2.338305 1.925731 -0.002868 14 1 0 -1.160210 3.010766 0.740551 15 1 0 -0.944918 2.484941 -0.932634 16 8 0 1.834857 0.315220 -0.850065 17 8 0 1.943035 1.161537 0.247540 18 1 0 -2.909223 -1.269680 -0.728797 19 8 0 -1.212434 -1.324703 0.068155 20 8 0 -2.575894 -0.911983 0.101410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087020 0.000000 3 H 1.087937 1.765867 0.000000 4 H 1.088867 1.765732 1.772630 0.000000 5 C 1.516657 2.170827 2.143897 2.136761 0.000000 6 H 2.150548 3.065505 2.442704 2.504882 1.090244 7 C 2.580442 2.800020 2.890462 3.502601 1.554273 8 H 3.475522 3.831418 3.761407 4.274181 2.151595 9 C 3.215455 2.906246 3.740930 4.107547 2.541140 10 H 2.944994 2.595105 3.796057 3.552640 2.343501 11 H 3.218231 2.618068 3.620867 4.163808 3.047961 12 C 4.678000 4.387810 5.195990 5.522420 3.782115 13 H 5.220421 4.974787 5.544228 6.163625 4.343542 14 H 5.269507 4.790133 5.867593 6.057346 4.550428 15 H 4.991628 4.878755 5.584608 5.722802 3.840289 16 O 2.458164 2.830706 3.372308 2.647415 1.417662 17 O 2.779393 2.596376 3.810441 3.018556 2.283999 18 H 4.648644 4.899687 4.321703 5.648020 3.961940 19 O 2.796943 3.043945 2.552864 3.832101 2.361906 20 O 4.168437 4.234562 3.912457 5.226944 3.644485 6 7 8 9 10 6 H 0.000000 7 C 2.164016 0.000000 8 H 2.350580 1.095122 0.000000 9 C 3.446537 1.508940 2.141590 0.000000 10 H 3.345408 2.163122 2.757973 1.339771 0.000000 11 H 4.025115 2.172219 3.029612 1.087756 1.897632 12 C 4.530294 2.580971 2.616525 1.501142 2.284878 13 H 4.977577 2.903842 2.818429 2.137358 3.234114 14 H 5.403186 3.505836 3.667084 2.153372 2.599107 15 H 4.426844 2.816799 2.481159 2.150199 2.549176 16 O 1.978859 2.374765 2.655333 2.791005 1.985645 17 O 3.182610 2.820612 3.342144 2.467647 1.189107 18 H 4.034597 2.712095 2.615812 3.522021 4.683415 19 O 2.703505 1.420383 2.058556 2.447791 3.344111 20 O 3.968228 2.304366 2.546163 2.834715 4.059508 11 12 13 14 15 11 H 0.000000 12 C 2.198163 0.000000 13 H 2.608631 1.094146 0.000000 14 H 2.508878 1.088694 1.765752 0.000000 15 H 3.088906 1.090697 1.765987 1.767030 0.000000 16 O 3.495315 3.731864 4.552667 4.332027 3.527273 17 O 2.955046 3.376151 4.356210 3.645934 3.388876 18 H 3.770156 3.889147 3.326196 4.851830 4.242313 19 O 2.578088 3.495050 3.440633 4.387612 3.947978 20 O 2.901563 3.345963 2.849552 4.219079 3.907483 16 17 18 19 20 16 O 0.000000 17 O 1.390213 0.000000 18 H 5.003290 5.514386 0.000000 19 O 3.580287 4.021262 1.875434 0.000000 20 O 4.676116 4.974089 0.963483 1.424945 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 6 0 1.460582 -1.561299 0.726095 2 1 0 1.324276 -0.990110 1.640849 3 1 0 0.885569 -2.481616 0.803454 4 1 0 2.516300 -1.809209 0.627949 5 6 0 1.018008 -0.783320 -0.498293 6 1 0 1.079071 -1.414378 -1.385237 7 6 0 -0.420468 -0.202465 -0.402579 8 1 0 -0.717678 0.100945 -1.411984 9 6 0 -0.492581 0.985087 0.525548 10 1 0 0.808339 1.304820 0.544639 11 1 0 -0.676234 0.696723 1.558181 12 6 0 -1.235537 2.202752 0.057856 13 1 0 -2.302604 1.977124 -0.029412 14 1 0 -1.123123 3.031231 0.755167 15 1 0 -0.881185 2.527577 -0.921196 16 8 0 1.861044 0.311608 -0.814820 17 8 0 1.959706 1.139170 0.297880 18 1 0 -2.909372 -1.197043 -0.816859 19 8 0 -1.230809 -1.292021 0.014199 20 8 0 -2.587864 -0.857581 0.025576 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0985620 1.3362295 0.9343993 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 514.8106249484 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 = 514.7983319587 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.30D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004132 -0.001523 -0.000400 Ang= 0.51 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7587 S= 0.5043 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) = -497.815500077 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 0.000022168 -0.000115606 -0.000054872 2 1 0.000082681 0.000042573 -0.000016621 3 1 -0.000049883 0.000030620 0.000073354 4 1 -0.000019682 -0.000087699 -0.000021568 5 6 -0.000132513 -0.000033600 0.000176310 6 1 0.000123448 0.000138449 -0.000121073 7 6 0.000424996 0.000763151 -0.000185457 8 1 0.000058700 0.000020020 0.000153827 9 6 -0.000351005 -0.000058271 -0.000174246 10 1 0.000110925 0.000022636 0.000060652 11 1 0.000129658 -0.000023029 0.000044905 12 6 -0.000078527 0.000023127 0.000036213 13 1 0.000095641 -0.000128510 0.000021496 14 1 0.000086428 0.000030972 -0.000006528 15 1 -0.000002342 -0.000022541 -0.000016874 16 8 0.000071363 -0.000069681 -0.000025457 17 8 -0.000048350 0.000081882 0.000048269 18 1 0.000007838 -0.000535500 0.000404123 19 8 -0.001430339 -0.000374229 -0.000027152 20 8 0.000898795 0.000295238 -0.000369301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430339 RMS 0.000285577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001145344 RMS 0.000202252 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.21135 0.00152 0.00228 0.00266 0.00795 Eigenvalues --- 0.00896 0.01217 0.02365 0.03040 0.03871 Eigenvalues --- 0.04287 0.04445 0.04686 0.05533 0.05600 Eigenvalues --- 0.05655 0.06322 0.07087 0.07710 0.09792 Eigenvalues --- 0.10958 0.11857 0.12294 0.13314 0.14218 Eigenvalues --- 0.14440 0.15121 0.15640 0.17367 0.18604 Eigenvalues --- 0.19634 0.22349 0.22890 0.23672 0.24427 Eigenvalues --- 0.26615 0.27581 0.29283 0.30733 0.30989 Eigenvalues --- 0.31975 0.32808 0.32916 0.33203 0.33373 Eigenvalues --- 0.33503 0.33706 0.33734 0.34214 0.39110 Eigenvalues --- 0.48716 0.48858 0.63918 1.23397 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93674 -0.15311 -0.09947 -0.09934 -0.09173 A18 D25 D21 D26 R12 1 0.06764 0.06136 -0.05901 -0.05536 0.05264 RFO step: Lambda0=3.559407860D-07 Lambda=-1.85838336D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02552851 RMS(Int)= 0.00160032 Iteration 2 RMS(Cart)= 0.00149416 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05417 0.00000 0.00000 0.00006 0.00006 2.05423 R2 2.05590 0.00001 0.00000 -0.00004 -0.00004 2.05587 R3 2.05766 0.00000 0.00000 -0.00001 -0.00001 2.05765 R4 2.86607 0.00006 0.00000 -0.00017 -0.00017 2.86590 R5 2.06026 0.00002 0.00000 0.00018 0.00018 2.06044 R6 2.93715 0.00014 0.00000 -0.00064 -0.00064 2.93651 R7 2.67899 0.00008 0.00000 0.00092 0.00092 2.67992 R8 2.06948 -0.00015 0.00000 -0.00185 -0.00185 2.06763 R9 2.85148 -0.00020 0.00000 -0.00098 -0.00098 2.85050 R10 2.68413 0.00077 0.00000 0.00471 0.00471 2.68884 R11 2.05556 0.00003 0.00000 0.00035 0.00035 2.05592 R12 2.83675 -0.00014 0.00000 -0.00046 -0.00046 2.83629 R13 2.24709 -0.00009 0.00000 0.00329 0.00329 2.25038 R14 2.06764 -0.00007 0.00000 -0.00050 -0.00050 2.06714 R15 2.05733 0.00003 0.00000 0.00004 0.00004 2.05738 R16 2.06112 0.00001 0.00000 -0.00003 -0.00003 2.06109 R17 2.62712 0.00015 0.00000 0.00040 0.00040 2.62752 R18 1.82072 -0.00015 0.00000 -0.00144 -0.00144 1.81928 R19 2.69276 -0.00094 0.00000 -0.00255 -0.00255 2.69020 A1 1.89483 -0.00001 0.00000 0.00053 0.00053 1.89536 A2 1.89343 -0.00001 0.00000 -0.00011 -0.00011 1.89332 A3 1.95328 -0.00003 0.00000 -0.00220 -0.00220 1.95108 A4 1.90314 -0.00003 0.00000 -0.00031 -0.00031 1.90283 A5 1.91463 0.00004 0.00000 0.00127 0.00127 1.91589 A6 1.90387 0.00003 0.00000 0.00084 0.00084 1.90471 A7 1.92144 0.00004 0.00000 0.00034 0.00034 1.92177 A8 1.99550 0.00005 0.00000 0.00243 0.00243 1.99793 A9 1.98548 -0.00011 0.00000 -0.00041 -0.00041 1.98507 A10 1.89468 -0.00010 0.00000 -0.00084 -0.00085 1.89383 A11 1.80504 -0.00005 0.00000 -0.00233 -0.00233 1.80271 A12 1.84988 0.00016 0.00000 0.00032 0.00032 1.85020 A13 1.87334 -0.00002 0.00000 0.00194 0.00194 1.87529 A14 1.95652 0.00021 0.00000 0.00075 0.00075 1.95726 A15 1.83320 -0.00010 0.00000 0.00025 0.00025 1.83345 A16 1.91338 -0.00007 0.00000 0.00080 0.00080 1.91418 A17 1.90514 0.00010 0.00000 -0.00039 -0.00039 1.90476 A18 1.97791 -0.00011 0.00000 -0.00314 -0.00315 1.97476 A19 1.96421 0.00003 0.00000 -0.00066 -0.00066 1.96355 A20 2.06055 -0.00007 0.00000 -0.00034 -0.00034 2.06021 A21 2.01224 0.00004 0.00000 0.00029 0.00029 2.01253 A22 1.91798 -0.00020 0.00000 -0.00257 -0.00257 1.91542 A23 1.94617 0.00001 0.00000 0.00039 0.00039 1.94657 A24 1.93954 0.00000 0.00000 -0.00037 -0.00037 1.93917 A25 1.88464 0.00013 0.00000 0.00259 0.00259 1.88723 A26 1.88248 0.00006 0.00000 -0.00023 -0.00023 1.88225 A27 1.89100 0.00001 0.00000 0.00028 0.00028 1.89128 A28 1.89997 0.00023 0.00000 0.00133 0.00133 1.90130 A29 1.75209 0.00020 0.00000 0.00083 0.00083 1.75292 A30 1.88788 0.00024 0.00000 -0.00323 -0.00323 1.88466 A31 1.77562 -0.00023 0.00000 -0.00546 -0.00546 1.77016 D1 -3.04921 -0.00007 0.00000 -0.03630 -0.03630 -3.08550 D2 -0.91116 -0.00014 0.00000 -0.03540 -0.03540 -0.94656 D3 1.21754 0.00003 0.00000 -0.03335 -0.03335 1.18419 D4 -0.94489 -0.00008 0.00000 -0.03621 -0.03621 -0.98110 D5 1.19316 -0.00014 0.00000 -0.03531 -0.03531 1.15785 D6 -2.96133 0.00003 0.00000 -0.03326 -0.03326 -2.99459 D7 1.13865 -0.00007 0.00000 -0.03532 -0.03532 1.10333 D8 -3.00649 -0.00013 0.00000 -0.03442 -0.03442 -3.04091 D9 -0.87780 0.00004 0.00000 -0.03237 -0.03237 -0.91017 D10 -2.89118 0.00005 0.00000 0.00226 0.00226 -2.88892 D11 1.29002 0.00003 0.00000 -0.00045 -0.00045 1.28957 D12 -0.86502 0.00011 0.00000 0.00281 0.00281 -0.86221 D13 -0.73864 0.00006 0.00000 0.00375 0.00375 -0.73489 D14 -2.84062 0.00004 0.00000 0.00104 0.00104 -2.83958 D15 1.28752 0.00012 0.00000 0.00430 0.00430 1.29183 D16 1.19068 0.00003 0.00000 0.00088 0.00088 1.19156 D17 -0.91130 0.00001 0.00000 -0.00183 -0.00183 -0.91313 D18 -3.06634 0.00009 0.00000 0.00143 0.00143 -3.06491 D19 -0.96701 0.00003 0.00000 -0.00684 -0.00684 -0.97385 D20 -3.05092 0.00007 0.00000 -0.00555 -0.00555 -3.05647 D21 1.24040 0.00014 0.00000 -0.00375 -0.00375 1.23665 D22 -1.53739 0.00012 0.00000 0.01246 0.01247 -1.52493 D23 2.33377 0.00009 0.00000 0.01324 0.01324 2.34701 D24 2.66721 0.00007 0.00000 0.00903 0.00903 2.67624 D25 0.25519 0.00003 0.00000 0.00980 0.00980 0.26499 D26 0.53404 0.00006 0.00000 0.01112 0.01112 0.54516 D27 -1.87798 0.00003 0.00000 0.01190 0.01190 -1.86609 D28 -3.06527 0.00017 0.00000 0.01291 0.01291 -3.05236 D29 -1.06113 0.00014 0.00000 0.01510 0.01510 -1.04603 D30 1.07662 0.00005 0.00000 0.01369 0.01369 1.09030 D31 1.16862 0.00001 0.00000 0.00158 0.00159 1.17020 D32 -3.02541 0.00005 0.00000 0.00339 0.00339 -3.02202 D33 -0.91364 0.00006 0.00000 0.00376 0.00375 -0.90988 D34 -1.22398 -0.00002 0.00000 0.00277 0.00278 -1.22121 D35 0.86518 0.00002 0.00000 0.00458 0.00458 0.86975 D36 2.97695 0.00003 0.00000 0.00495 0.00494 2.98189 D37 -0.90790 0.00005 0.00000 0.00119 0.00119 -0.90671 D38 1.72258 0.00115 0.00000 0.12809 0.12809 1.85067 Item Value Threshold Converged? Maximum Force 0.001145 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.164993 0.001800 NO RMS Displacement 0.025285 0.001200 NO Predicted change in Energy=-9.542917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492187 -1.542480 0.727359 2 1 0 1.396326 -0.947418 1.632008 3 1 0 0.906392 -2.451467 0.846317 4 1 0 2.539978 -1.809675 0.599436 5 6 0 1.019444 -0.784153 -0.497970 6 1 0 1.073990 -1.424119 -1.379052 7 6 0 -0.423629 -0.218369 -0.387812 8 1 0 -0.741711 0.067371 -1.394948 9 6 0 -0.496592 0.979018 0.526667 10 1 0 0.797899 1.319830 0.516089 11 1 0 -0.649711 0.699751 1.566949 12 6 0 -1.275098 2.175204 0.062158 13 1 0 -2.338587 1.925214 0.006681 14 1 0 -1.159889 3.016230 0.743853 15 1 0 -0.953835 2.491425 -0.931007 16 8 0 1.845565 0.315853 -0.842445 17 8 0 1.949176 1.163410 0.254911 18 1 0 -2.923455 -1.356991 -0.702632 19 8 0 -1.216266 -1.312354 0.058836 20 8 0 -2.577126 -0.894490 0.067420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087051 0.000000 3 H 1.087917 1.766213 0.000000 4 H 1.088863 1.765682 1.772414 0.000000 5 C 1.516568 2.169217 2.144721 2.137293 0.000000 6 H 2.150782 3.065555 2.456787 2.492426 1.090337 7 C 2.582098 2.814857 2.877283 3.505693 1.553932 8 H 3.476508 3.842325 3.752873 4.274383 2.152052 9 C 3.217681 2.918231 3.720049 4.123453 2.541066 10 H 2.952879 2.596883 3.787282 3.582679 2.346091 11 H 3.212513 2.627483 3.587610 4.172220 3.041700 12 C 4.682044 4.399057 5.174929 5.542810 3.786352 13 H 5.217194 4.984303 5.512733 6.172614 4.344159 14 H 5.274052 4.799329 5.846001 6.082700 4.553518 15 H 5.000559 4.890597 5.572388 5.748778 3.848475 16 O 2.458163 2.814354 3.375208 2.660658 1.418150 17 O 2.784580 2.580239 3.808477 3.050734 2.285658 18 H 4.645124 4.927353 4.273740 5.634662 3.989547 19 O 2.799215 3.071431 2.534440 3.827395 2.363775 20 O 4.173095 4.270721 3.894324 5.225453 3.642411 6 7 8 9 10 6 H 0.000000 7 C 2.163157 0.000000 8 H 2.349800 1.094142 0.000000 9 C 3.445803 1.508420 2.140978 0.000000 10 H 3.346198 2.162226 2.755198 1.338645 0.000000 11 H 4.020060 2.171439 3.030050 1.087943 1.893245 12 C 4.533257 2.580051 2.617369 1.500901 2.288020 13 H 4.978350 2.901317 2.822439 2.135093 3.234738 14 H 5.404964 3.505050 3.666758 2.153455 2.600496 15 H 4.432189 2.814100 2.477151 2.149711 2.556422 16 O 1.977568 2.375147 2.657254 2.792840 1.987761 17 O 3.182937 2.820037 3.341288 2.467718 1.190849 18 H 4.054826 2.764906 2.695945 3.585775 4.743325 19 O 2.706526 1.422875 2.059692 2.446872 3.345793 20 O 3.962756 2.302592 2.536227 2.837175 4.061442 11 12 13 14 15 11 H 0.000000 12 C 2.198287 0.000000 13 H 2.605475 1.093884 0.000000 14 H 2.510746 1.088718 1.767221 0.000000 15 H 3.089072 1.090679 1.765614 1.767210 0.000000 16 O 3.489837 3.743533 4.562696 4.340638 3.546491 17 O 2.947989 3.384793 4.361981 3.652163 3.405510 18 H 3.814590 3.972202 3.408528 4.932297 4.329188 19 O 2.577587 3.488055 3.426977 4.382815 3.939212 20 O 2.916354 3.334415 2.830428 4.214245 3.885402 16 17 18 19 20 16 O 0.000000 17 O 1.390424 0.000000 18 H 5.055839 5.568828 0.000000 19 O 3.583040 4.023416 1.869845 0.000000 20 O 4.674718 4.975693 0.962721 1.423595 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 6 0 1.461066 -1.562130 0.728846 2 1 0 1.359446 -0.975077 1.638089 3 1 0 0.860804 -2.463893 0.829205 4 1 0 2.506879 -1.842825 0.614348 5 6 0 1.018180 -0.784650 -0.495635 6 1 0 1.077496 -1.416255 -1.382423 7 6 0 -0.418365 -0.199625 -0.401882 8 1 0 -0.716653 0.100909 -1.410768 9 6 0 -0.488804 0.989234 0.523852 10 1 0 0.810343 1.311751 0.536861 11 1 0 -0.662040 0.701511 1.558659 12 6 0 -1.243124 2.201037 0.059916 13 1 0 -2.309017 1.966730 -0.014614 14 1 0 -1.126793 3.033310 0.752083 15 1 0 -0.901998 2.522841 -0.924795 16 8 0 1.864913 0.307009 -0.815754 17 8 0 1.963252 1.141713 0.291891 18 1 0 -2.928686 -1.299407 -0.767226 19 8 0 -1.233132 -1.286787 0.020973 20 8 0 -2.587970 -0.849784 0.012891 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0997307 1.3337472 0.9329966 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 514.6370249344 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 = 514.6247814106 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.32D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001124 -0.000365 -0.000042 Ang= 0.14 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.815604151 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 -0.000037348 0.000041367 -0.000001992 2 1 0.000005721 -0.000005899 0.000009301 3 1 -0.000003832 -0.000004435 -0.000024047 4 1 0.000006134 0.000005807 -0.000015071 5 6 0.000017810 -0.000018446 -0.000046521 6 1 0.000002326 0.000002174 0.000005445 7 6 -0.000192025 -0.000412110 0.000366832 8 1 -0.000070593 -0.000050275 -0.000069609 9 6 0.000142328 0.000046145 0.000117904 10 1 -0.000140395 -0.000007812 -0.000072388 11 1 0.000009703 0.000007425 -0.000005069 12 6 0.000067334 -0.000014080 -0.000022269 13 1 -0.000068103 0.000082709 0.000006644 14 1 -0.000039931 -0.000006827 0.000002856 15 1 -0.000015191 0.000005354 -0.000002426 16 8 -0.000005874 0.000121296 0.000214314 17 8 0.000007853 -0.000138792 -0.000151364 18 1 -0.000113678 -0.000110413 0.000032487 19 8 0.000892430 0.000106613 -0.000246421 20 8 -0.000464669 0.000350202 -0.000098605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892430 RMS 0.000172564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000623079 RMS 0.000124129 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.21096 0.00139 0.00228 0.00265 0.00653 Eigenvalues --- 0.00824 0.01220 0.02360 0.03040 0.03873 Eigenvalues --- 0.04287 0.04446 0.04686 0.05532 0.05601 Eigenvalues --- 0.05652 0.06322 0.07083 0.07712 0.09793 Eigenvalues --- 0.10959 0.11851 0.12294 0.13312 0.14218 Eigenvalues --- 0.14439 0.15121 0.15637 0.17358 0.18604 Eigenvalues --- 0.19631 0.22373 0.22886 0.23674 0.24429 Eigenvalues --- 0.26600 0.27544 0.29235 0.30732 0.31007 Eigenvalues --- 0.31970 0.32809 0.32915 0.33204 0.33374 Eigenvalues --- 0.33502 0.33707 0.33735 0.34214 0.39159 Eigenvalues --- 0.48703 0.48891 0.63918 1.23404 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93709 -0.15202 -0.09946 -0.09896 -0.09172 A18 D25 D21 D26 R12 1 0.06740 0.06174 -0.05918 -0.05455 0.05274 RFO step: Lambda0=4.106910320D-07 Lambda=-1.47002015D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00669845 RMS(Int)= 0.00014586 Iteration 2 RMS(Cart)= 0.00013653 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05423 0.00000 0.00000 0.00001 0.00001 2.05424 R2 2.05587 0.00000 0.00000 0.00004 0.00004 2.05591 R3 2.05765 0.00001 0.00000 0.00005 0.00005 2.05770 R4 2.86590 -0.00005 0.00000 -0.00012 -0.00012 2.86578 R5 2.06044 -0.00001 0.00000 -0.00001 -0.00001 2.06043 R6 2.93651 -0.00013 0.00000 0.00023 0.00023 2.93673 R7 2.67992 -0.00010 0.00000 -0.00018 -0.00018 2.67973 R8 2.06763 0.00007 0.00000 0.00005 0.00005 2.06767 R9 2.85050 0.00015 0.00000 0.00072 0.00072 2.85122 R10 2.68884 -0.00054 0.00000 -0.00243 -0.00243 2.68641 R11 2.05592 -0.00001 0.00000 -0.00002 -0.00002 2.05589 R12 2.83629 0.00009 0.00000 0.00015 0.00015 2.83644 R13 2.25038 0.00012 0.00000 -0.00117 -0.00117 2.24921 R14 2.06714 0.00005 0.00000 0.00014 0.00014 2.06728 R15 2.05738 -0.00001 0.00000 0.00004 0.00004 2.05741 R16 2.06109 0.00000 0.00000 -0.00001 -0.00001 2.06107 R17 2.62752 -0.00028 0.00000 -0.00060 -0.00060 2.62692 R18 1.81928 0.00007 0.00000 -0.00010 -0.00010 1.81918 R19 2.69020 0.00062 0.00000 0.00361 0.00361 2.69381 A1 1.89536 0.00001 0.00000 0.00012 0.00012 1.89548 A2 1.89332 0.00000 0.00000 0.00003 0.00003 1.89335 A3 1.95108 0.00003 0.00000 0.00034 0.00034 1.95142 A4 1.90283 0.00002 0.00000 -0.00009 -0.00009 1.90274 A5 1.91589 -0.00003 0.00000 -0.00019 -0.00019 1.91570 A6 1.90471 -0.00002 0.00000 -0.00022 -0.00022 1.90449 A7 1.92177 -0.00005 0.00000 -0.00008 -0.00008 1.92169 A8 1.99793 -0.00003 0.00000 -0.00005 -0.00005 1.99788 A9 1.98507 0.00010 0.00000 -0.00008 -0.00008 1.98499 A10 1.89383 0.00011 0.00000 -0.00007 -0.00007 1.89376 A11 1.80271 0.00003 0.00000 -0.00004 -0.00004 1.80267 A12 1.85020 -0.00015 0.00000 0.00033 0.00033 1.85053 A13 1.87529 0.00005 0.00000 0.00006 0.00006 1.87534 A14 1.95726 -0.00022 0.00000 -0.00003 -0.00003 1.95723 A15 1.83345 0.00011 0.00000 0.00025 0.00025 1.83369 A16 1.91418 0.00008 0.00000 -0.00008 -0.00008 1.91410 A17 1.90476 -0.00009 0.00000 -0.00039 -0.00039 1.90437 A18 1.97476 0.00008 0.00000 0.00019 0.00019 1.97495 A19 1.96355 -0.00002 0.00000 0.00030 0.00030 1.96385 A20 2.06021 0.00006 0.00000 0.00038 0.00038 2.06059 A21 2.01253 -0.00002 0.00000 0.00027 0.00027 2.01280 A22 1.91542 0.00012 0.00000 0.00097 0.00097 1.91638 A23 1.94657 0.00000 0.00000 -0.00017 -0.00017 1.94640 A24 1.93917 0.00001 0.00000 0.00007 0.00007 1.93924 A25 1.88723 -0.00008 0.00000 -0.00063 -0.00063 1.88659 A26 1.88225 -0.00004 0.00000 -0.00029 -0.00029 1.88196 A27 1.89128 0.00000 0.00000 0.00002 0.00002 1.89130 A28 1.90130 -0.00025 0.00000 0.00008 0.00008 1.90138 A29 1.75292 -0.00022 0.00000 -0.00035 -0.00035 1.75257 A30 1.88466 -0.00020 0.00000 -0.00239 -0.00239 1.88226 A31 1.77016 0.00012 0.00000 -0.00179 -0.00179 1.76837 D1 -3.08550 -0.00001 0.00000 0.00155 0.00155 -3.08396 D2 -0.94656 0.00008 0.00000 0.00135 0.00135 -0.94520 D3 1.18419 -0.00007 0.00000 0.00170 0.00170 1.18589 D4 -0.98110 0.00000 0.00000 0.00179 0.00179 -0.97931 D5 1.15785 0.00009 0.00000 0.00160 0.00160 1.15945 D6 -2.99459 -0.00006 0.00000 0.00195 0.00195 -2.99264 D7 1.10333 -0.00001 0.00000 0.00143 0.00143 1.10476 D8 -3.04091 0.00007 0.00000 0.00124 0.00124 -3.03967 D9 -0.91017 -0.00007 0.00000 0.00159 0.00159 -0.90858 D10 -2.88892 0.00001 0.00000 0.00172 0.00172 -2.88720 D11 1.28957 0.00001 0.00000 0.00180 0.00180 1.29137 D12 -0.86221 -0.00003 0.00000 0.00142 0.00142 -0.86079 D13 -0.73489 0.00001 0.00000 0.00153 0.00153 -0.73336 D14 -2.83958 0.00002 0.00000 0.00160 0.00160 -2.83798 D15 1.29183 -0.00002 0.00000 0.00123 0.00123 1.29305 D16 1.19156 0.00002 0.00000 0.00160 0.00160 1.19316 D17 -0.91313 0.00002 0.00000 0.00168 0.00168 -0.91146 D18 -3.06491 -0.00002 0.00000 0.00130 0.00130 -3.06361 D19 -0.97385 -0.00012 0.00000 -0.00056 -0.00056 -0.97441 D20 -3.05647 -0.00013 0.00000 -0.00039 -0.00039 -3.05686 D21 1.23665 -0.00020 0.00000 -0.00042 -0.00042 1.23623 D22 -1.52493 -0.00002 0.00000 -0.00036 -0.00036 -1.52529 D23 2.34701 -0.00004 0.00000 -0.00165 -0.00165 2.34536 D24 2.67624 0.00001 0.00000 -0.00036 -0.00036 2.67588 D25 0.26499 0.00000 0.00000 -0.00165 -0.00165 0.26334 D26 0.54516 0.00002 0.00000 0.00007 0.00007 0.54523 D27 -1.86609 0.00000 0.00000 -0.00122 -0.00122 -1.86731 D28 -3.05236 -0.00005 0.00000 0.00250 0.00250 -3.04986 D29 -1.04603 0.00001 0.00000 0.00252 0.00252 -1.04352 D30 1.09030 0.00010 0.00000 0.00226 0.00226 1.09256 D31 1.17020 0.00003 0.00000 0.00160 0.00160 1.17180 D32 -3.02202 0.00001 0.00000 0.00134 0.00134 -3.02069 D33 -0.90988 0.00000 0.00000 0.00129 0.00129 -0.90859 D34 -1.22121 0.00001 0.00000 0.00026 0.00026 -1.22095 D35 0.86975 -0.00001 0.00000 0.00000 0.00000 0.86975 D36 2.98189 -0.00002 0.00000 -0.00004 -0.00004 2.98185 D37 -0.90671 -0.00009 0.00000 -0.00166 -0.00166 -0.90837 D38 1.85067 0.00024 0.00000 0.03958 0.03958 1.89025 Item Value Threshold Converged? Maximum Force 0.000623 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.046709 0.001800 NO RMS Displacement 0.006685 0.001200 NO Predicted change in Energy=-7.157094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491166 -1.543507 0.726216 2 1 0 1.393190 -0.950924 1.632271 3 1 0 0.906121 -2.453453 0.841685 4 1 0 2.539453 -1.809341 0.599316 5 6 0 1.019906 -0.782844 -0.498158 6 1 0 1.075255 -1.421261 -1.380304 7 6 0 -0.423365 -0.217141 -0.388497 8 1 0 -0.741048 0.068928 -1.395691 9 6 0 -0.496790 0.980311 0.526486 10 1 0 0.797896 1.320721 0.516870 11 1 0 -0.650696 0.701102 1.566653 12 6 0 -1.273256 2.177730 0.061488 13 1 0 -2.337411 1.930412 0.005380 14 1 0 -1.157008 3.018522 0.743326 15 1 0 -0.951003 2.493493 -0.931496 16 8 0 1.846765 0.317380 -0.839751 17 8 0 1.949057 1.163122 0.258726 18 1 0 -2.929590 -1.381708 -0.688570 19 8 0 -1.215789 -1.310228 0.056624 20 8 0 -2.577794 -0.889520 0.060243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087055 0.000000 3 H 1.087940 1.766311 0.000000 4 H 1.088888 1.765728 1.772398 0.000000 5 C 1.516504 2.169405 2.144541 2.137093 0.000000 6 H 2.150663 3.065600 2.455862 2.492664 1.090331 7 C 2.582104 2.814571 2.877842 3.505591 1.554052 8 H 3.476380 3.842346 3.752523 4.274300 2.152218 9 C 3.218930 2.919666 3.722666 4.123861 2.541451 10 H 2.954361 2.599782 3.789671 3.582891 2.346179 11 H 3.214370 2.628871 3.591723 4.173142 3.042442 12 C 4.683107 4.400656 5.177476 5.542810 3.786396 13 H 5.219743 4.986607 5.517081 6.174327 4.345905 14 H 5.274962 4.801066 5.848819 6.082173 4.553089 15 H 5.000956 4.892050 5.573631 5.748134 3.847941 16 O 2.457967 2.815176 3.374841 2.659638 1.418054 17 O 2.784610 2.581629 3.808828 3.049608 2.285384 18 H 4.644446 4.925272 4.266497 5.634887 3.999177 19 O 2.798281 3.068963 2.534914 3.826940 2.363102 20 O 4.174644 4.271271 3.897974 5.227130 3.642340 6 7 8 9 10 6 H 0.000000 7 C 2.163204 0.000000 8 H 2.349438 1.094166 0.000000 9 C 3.445971 1.508799 2.141272 0.000000 10 H 3.345842 2.162449 2.755581 1.338724 0.000000 11 H 4.020931 2.171971 3.030395 1.087931 1.893249 12 C 4.532881 2.580738 2.617950 1.500979 2.287249 13 H 4.979972 2.903566 2.824269 2.135915 3.234732 14 H 5.404117 3.505534 3.667223 2.153419 2.599127 15 H 4.430852 2.814389 2.477514 2.149824 2.555740 16 O 1.977448 2.375466 2.658492 2.792549 1.986766 17 O 3.182606 2.820002 3.342308 2.467241 1.190230 18 H 4.064338 2.779824 2.719206 3.601946 4.759239 19 O 2.706654 1.421586 2.058318 2.446282 3.344943 20 O 3.962663 2.301092 2.532194 2.836235 4.060659 11 12 13 14 15 11 H 0.000000 12 C 2.198530 0.000000 13 H 2.606489 1.093956 0.000000 14 H 2.510907 1.088737 1.766889 0.000000 15 H 3.089272 1.090674 1.765481 1.767236 0.000000 16 O 3.489317 3.742682 4.563272 4.338773 3.545616 17 O 2.946668 3.384026 4.361963 3.650340 3.405416 18 H 3.823282 3.996953 3.435460 4.955239 4.357867 19 O 2.577783 3.488435 3.429637 4.383274 3.938882 20 O 2.917714 3.333144 2.830691 4.214027 3.882625 16 17 18 19 20 16 O 0.000000 17 O 1.390105 0.000000 18 H 5.071817 5.583433 0.000000 19 O 3.582156 4.021760 1.870170 0.000000 20 O 4.673684 4.974446 0.962669 1.425505 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 6 0 1.461366 -1.562997 0.727878 2 1 0 1.358548 -0.977487 1.637986 3 1 0 0.862352 -2.465810 0.826481 4 1 0 2.507631 -1.842088 0.613355 5 6 0 1.018102 -0.784663 -0.495845 6 1 0 1.077334 -1.415633 -1.383082 7 6 0 -0.418726 -0.200137 -0.401337 8 1 0 -0.718033 0.099550 -1.410198 9 6 0 -0.488860 0.989738 0.523733 10 1 0 0.810360 1.312328 0.535671 11 1 0 -0.661428 0.703112 1.558943 12 6 0 -1.242164 2.201986 0.059057 13 1 0 -2.308687 1.969900 -0.014452 14 1 0 -1.124203 3.034780 0.750352 15 1 0 -0.901459 2.522404 -0.926246 16 8 0 1.864718 0.307149 -0.815322 17 8 0 1.962835 1.141248 0.292398 18 1 0 -2.936080 -1.327206 -0.747841 19 8 0 -1.232296 -1.286240 0.022209 20 8 0 -2.588338 -0.846834 0.010479 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0993758 1.3340953 0.9328793 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 514.6249992729 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 = 514.6127685270 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000064 0.000052 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.815611449 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 0.000008572 -0.000006460 0.000004406 2 1 -0.000002774 0.000001459 -0.000002124 3 1 0.000002741 0.000002200 0.000004667 4 1 -0.000003233 -0.000002062 0.000001912 5 6 -0.000004658 0.000005389 -0.000017673 6 1 -0.000007243 0.000001276 0.000002572 7 6 0.000021524 0.000032426 -0.000001071 8 1 -0.000006790 0.000001688 -0.000004225 9 6 0.000023008 0.000004450 -0.000000456 10 1 -0.000001721 -0.000006475 0.000017809 11 1 -0.000005026 0.000000070 -0.000005092 12 6 -0.000006389 -0.000006167 -0.000000191 13 1 -0.000000603 0.000008130 -0.000001798 14 1 -0.000002440 -0.000005046 -0.000000261 15 1 -0.000002244 -0.000003646 0.000002722 16 8 -0.000000245 -0.000024173 -0.000032537 17 8 0.000005654 0.000028790 0.000031086 18 1 0.000018425 -0.000011906 0.000020504 19 8 -0.000175517 0.000004329 -0.000001589 20 8 0.000138959 -0.000024271 -0.000018660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175517 RMS 0.000031311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160856 RMS 0.000020463 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.21089 0.00125 0.00226 0.00264 0.00542 Eigenvalues --- 0.00823 0.01226 0.02365 0.03042 0.03873 Eigenvalues --- 0.04288 0.04446 0.04687 0.05531 0.05601 Eigenvalues --- 0.05651 0.06322 0.07082 0.07712 0.09794 Eigenvalues --- 0.10961 0.11850 0.12295 0.13311 0.14218 Eigenvalues --- 0.14439 0.15121 0.15641 0.17388 0.18604 Eigenvalues --- 0.19631 0.22379 0.22892 0.23674 0.24430 Eigenvalues --- 0.26632 0.27574 0.29252 0.30732 0.31007 Eigenvalues --- 0.31971 0.32806 0.32914 0.33202 0.33372 Eigenvalues --- 0.33502 0.33706 0.33735 0.34214 0.39197 Eigenvalues --- 0.48704 0.48898 0.63918 1.23473 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93715 -0.15181 -0.09940 -0.09885 -0.09151 A18 D25 D21 D26 R12 1 0.06741 0.06168 -0.05900 -0.05488 0.05277 RFO step: Lambda0=5.721922935D-12 Lambda=-3.58631313D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127195 RMS(Int)= 0.00000393 Iteration 2 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R2 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R3 2.05770 0.00000 0.00000 -0.00001 -0.00001 2.05769 R4 2.86578 0.00001 0.00000 0.00006 0.00006 2.86584 R5 2.06043 0.00000 0.00000 -0.00001 -0.00001 2.06042 R6 2.93673 0.00000 0.00000 -0.00008 -0.00008 2.93666 R7 2.67973 0.00000 0.00000 0.00001 0.00001 2.67974 R8 2.06767 0.00001 0.00000 -0.00003 -0.00003 2.06765 R9 2.85122 -0.00001 0.00000 0.00002 0.00002 2.85123 R10 2.68641 0.00004 0.00000 0.00018 0.00018 2.68659 R11 2.05589 0.00000 0.00000 -0.00001 -0.00001 2.05588 R12 2.83644 0.00000 0.00000 0.00000 0.00000 2.83644 R13 2.24921 0.00000 0.00000 0.00001 0.00001 2.24922 R14 2.06728 0.00000 0.00000 0.00000 0.00000 2.06727 R15 2.05741 0.00000 0.00000 -0.00001 -0.00001 2.05740 R16 2.06107 0.00000 0.00000 -0.00001 -0.00001 2.06106 R17 2.62692 0.00005 0.00000 0.00022 0.00022 2.62714 R18 1.81918 -0.00002 0.00000 -0.00009 -0.00009 1.81909 R19 2.69381 -0.00016 0.00000 -0.00056 -0.00056 2.69326 A1 1.89548 0.00000 0.00000 -0.00004 -0.00004 1.89544 A2 1.89335 0.00000 0.00000 0.00001 0.00001 1.89336 A3 1.95142 -0.00001 0.00000 -0.00006 -0.00006 1.95136 A4 1.90274 0.00000 0.00000 0.00000 0.00000 1.90273 A5 1.91570 0.00001 0.00000 0.00006 0.00006 1.91576 A6 1.90449 0.00000 0.00000 0.00003 0.00003 1.90451 A7 1.92169 0.00000 0.00000 0.00004 0.00004 1.92173 A8 1.99788 0.00001 0.00000 -0.00001 -0.00001 1.99787 A9 1.98499 -0.00001 0.00000 -0.00007 -0.00007 1.98493 A10 1.89376 -0.00001 0.00000 -0.00004 -0.00004 1.89372 A11 1.80267 0.00001 0.00000 0.00005 0.00005 1.80271 A12 1.85053 0.00000 0.00000 0.00003 0.00003 1.85056 A13 1.87534 0.00000 0.00000 0.00015 0.00015 1.87550 A14 1.95723 0.00000 0.00000 0.00005 0.00005 1.95728 A15 1.83369 0.00000 0.00000 0.00006 0.00006 1.83376 A16 1.91410 0.00000 0.00000 0.00003 0.00003 1.91413 A17 1.90437 0.00000 0.00000 -0.00014 -0.00014 1.90423 A18 1.97495 0.00000 0.00000 -0.00015 -0.00015 1.97480 A19 1.96385 0.00000 0.00000 -0.00003 -0.00003 1.96382 A20 2.06059 -0.00001 0.00000 -0.00012 -0.00012 2.06047 A21 2.01280 0.00000 0.00000 -0.00002 -0.00002 2.01278 A22 1.91638 0.00001 0.00000 0.00008 0.00008 1.91646 A23 1.94640 0.00000 0.00000 0.00000 0.00000 1.94640 A24 1.93924 0.00000 0.00000 -0.00004 -0.00004 1.93920 A25 1.88659 -0.00001 0.00000 -0.00002 -0.00002 1.88658 A26 1.88196 0.00000 0.00000 -0.00006 -0.00006 1.88191 A27 1.89130 0.00000 0.00000 0.00003 0.00003 1.89133 A28 1.90138 -0.00002 0.00000 -0.00004 -0.00004 1.90134 A29 1.75257 0.00002 0.00000 -0.00001 -0.00001 1.75256 A30 1.88226 -0.00001 0.00000 -0.00022 -0.00022 1.88204 A31 1.76837 -0.00003 0.00000 -0.00025 -0.00025 1.76813 D1 -3.08396 0.00000 0.00000 0.00031 0.00031 -3.08364 D2 -0.94520 0.00000 0.00000 0.00029 0.00029 -0.94492 D3 1.18589 0.00000 0.00000 0.00027 0.00027 1.18616 D4 -0.97931 0.00000 0.00000 0.00027 0.00027 -0.97904 D5 1.15945 0.00000 0.00000 0.00024 0.00024 1.15969 D6 -2.99264 -0.00001 0.00000 0.00022 0.00022 -2.99242 D7 1.10476 0.00000 0.00000 0.00032 0.00032 1.10508 D8 -3.03967 0.00000 0.00000 0.00029 0.00029 -3.03938 D9 -0.90858 0.00000 0.00000 0.00027 0.00027 -0.90831 D10 -2.88720 0.00000 0.00000 0.00042 0.00042 -2.88678 D11 1.29137 0.00000 0.00000 0.00025 0.00025 1.29162 D12 -0.86079 0.00000 0.00000 0.00036 0.00036 -0.86042 D13 -0.73336 0.00000 0.00000 0.00043 0.00043 -0.73293 D14 -2.83798 0.00001 0.00000 0.00026 0.00026 -2.83771 D15 1.29305 0.00000 0.00000 0.00037 0.00037 1.29343 D16 1.19316 0.00001 0.00000 0.00049 0.00049 1.19365 D17 -0.91146 0.00001 0.00000 0.00032 0.00032 -0.91114 D18 -3.06361 0.00001 0.00000 0.00043 0.00043 -3.06318 D19 -0.97441 0.00001 0.00000 0.00014 0.00014 -0.97426 D20 -3.05686 0.00001 0.00000 0.00010 0.00010 -3.05676 D21 1.23623 0.00002 0.00000 0.00011 0.00011 1.23634 D22 -1.52529 0.00000 0.00000 -0.00084 -0.00084 -1.52612 D23 2.34536 0.00000 0.00000 -0.00062 -0.00062 2.34474 D24 2.67588 0.00000 0.00000 -0.00108 -0.00108 2.67480 D25 0.26334 0.00000 0.00000 -0.00087 -0.00087 0.26248 D26 0.54523 0.00000 0.00000 -0.00082 -0.00082 0.54441 D27 -1.86731 0.00000 0.00000 -0.00061 -0.00061 -1.86792 D28 -3.04986 0.00001 0.00000 0.00086 0.00086 -3.04900 D29 -1.04352 0.00001 0.00000 0.00100 0.00100 -1.04251 D30 1.09256 0.00000 0.00000 0.00085 0.00085 1.09341 D31 1.17180 0.00000 0.00000 -0.00031 -0.00031 1.17149 D32 -3.02069 0.00000 0.00000 -0.00028 -0.00028 -3.02096 D33 -0.90859 0.00000 0.00000 -0.00027 -0.00027 -0.90886 D34 -1.22095 0.00000 0.00000 -0.00009 -0.00009 -1.22104 D35 0.86975 0.00000 0.00000 -0.00006 -0.00006 0.86970 D36 2.98185 0.00000 0.00000 -0.00005 -0.00005 2.98180 D37 -0.90837 0.00003 0.00000 0.00012 0.00012 -0.90825 D38 1.89025 0.00003 0.00000 0.00616 0.00616 1.89641 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.008622 0.001800 NO RMS Displacement 0.001272 0.001200 NO Predicted change in Energy=-1.793128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490970 -1.543615 0.725827 2 1 0 1.392704 -0.951373 1.632073 3 1 0 0.906076 -2.453703 0.840898 4 1 0 2.539323 -1.809217 0.599030 5 6 0 1.019779 -0.782515 -0.498342 6 1 0 1.075083 -1.420624 -1.380707 7 6 0 -0.423431 -0.216795 -0.388528 8 1 0 -0.741384 0.069265 -1.395625 9 6 0 -0.496825 0.980585 0.526566 10 1 0 0.798005 1.320517 0.517825 11 1 0 -0.651517 0.701295 1.566591 12 6 0 -1.272677 2.178264 0.061200 13 1 0 -2.336860 1.931278 0.004229 14 1 0 -1.156723 3.018913 0.743253 15 1 0 -0.949616 2.494073 -0.931500 16 8 0 1.846752 0.317775 -0.839466 17 8 0 1.949150 1.163048 0.259506 18 1 0 -2.930125 -1.386271 -0.685980 19 8 0 -1.215955 -1.309880 0.056718 20 8 0 -2.577672 -0.889229 0.059251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087055 0.000000 3 H 1.087935 1.766284 0.000000 4 H 1.088883 1.765732 1.772387 0.000000 5 C 1.516536 2.169390 2.144612 2.137138 0.000000 6 H 2.150715 3.065603 2.455879 2.492863 1.090326 7 C 2.582087 2.814388 2.877992 3.505566 1.554012 8 H 3.476399 3.842264 3.752536 4.274387 2.152288 9 C 3.219102 2.919748 3.723073 4.123887 2.541465 10 H 2.954102 2.599366 3.789564 3.582460 2.346172 11 H 3.215083 2.629532 3.592595 4.173764 3.042839 12 C 4.683146 4.400741 5.177838 5.542618 3.786113 13 H 5.219949 4.986903 5.517673 6.174323 4.345604 14 H 5.275153 4.801328 5.849291 6.082138 4.552974 15 H 5.000611 4.891775 5.573641 5.747480 3.847358 16 O 2.457945 2.815209 3.374846 2.659516 1.418058 17 O 2.784494 2.581540 3.808793 3.049253 2.285450 18 H 4.643710 4.924364 4.264647 5.634270 4.000184 19 O 2.798175 3.068448 2.535012 3.826951 2.363199 20 O 4.174493 4.271008 3.898083 5.226985 3.641970 6 7 8 9 10 6 H 0.000000 7 C 2.163138 0.000000 8 H 2.349371 1.094152 0.000000 9 C 3.445924 1.508809 2.141293 0.000000 10 H 3.345900 2.162570 2.756201 1.338736 0.000000 11 H 4.021225 2.171959 3.030225 1.087927 1.893267 12 C 4.532446 2.580655 2.617726 1.500981 2.287348 13 H 4.979423 2.903392 2.823514 2.135973 3.234840 14 H 5.403855 3.505489 3.667115 2.153416 2.599294 15 H 4.430128 2.814336 2.477592 2.149795 2.555769 16 O 1.977485 2.375467 2.658857 2.792439 1.986857 17 O 3.182712 2.820117 3.342873 2.467268 1.190236 18 H 4.065158 2.782025 2.722640 3.604612 4.761807 19 O 2.706900 1.421680 2.058291 2.446250 3.344794 20 O 3.962130 2.300744 2.531270 2.836285 4.060599 11 12 13 14 15 11 H 0.000000 12 C 2.198517 0.000000 13 H 2.606572 1.093953 0.000000 14 H 2.510871 1.088730 1.766870 0.000000 15 H 3.089235 1.090668 1.765438 1.767244 0.000000 16 O 3.489635 3.742119 4.562656 4.338434 3.544632 17 O 2.947059 3.383808 4.361792 3.650301 3.404845 18 H 3.824142 4.001415 3.440129 4.959164 4.363458 19 O 2.577428 3.488608 3.429912 4.383297 3.939235 20 O 2.917518 3.333546 2.831304 4.214325 3.883154 16 17 18 19 20 16 O 0.000000 17 O 1.390220 0.000000 18 H 5.074041 5.585723 0.000000 19 O 3.582260 4.021740 1.869710 0.000000 20 O 4.673337 4.974340 0.962624 1.425211 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 6 0 1.460804 -1.563639 0.727471 2 1 0 1.358010 -0.978331 1.637710 3 1 0 0.861689 -2.466401 0.825878 4 1 0 2.507034 -1.842829 0.612919 5 6 0 1.017649 -0.784881 -0.496062 6 1 0 1.076511 -1.415661 -1.383452 7 6 0 -0.418928 -0.199896 -0.401238 8 1 0 -0.718579 0.099756 -1.409992 9 6 0 -0.488529 0.990034 0.523816 10 1 0 0.810917 1.311747 0.536379 11 1 0 -0.661800 0.703512 1.558933 12 6 0 -1.240919 2.202708 0.058763 13 1 0 -2.307536 1.971275 -0.015408 14 1 0 -1.122895 3.035407 0.750150 15 1 0 -0.899471 2.522940 -0.926337 16 8 0 1.864650 0.306698 -0.815332 17 8 0 1.963289 1.140423 0.292768 18 1 0 -2.937252 -1.331174 -0.744637 19 8 0 -1.232858 -1.285704 0.022689 20 8 0 -2.588467 -0.845942 0.010044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0992196 1.3342139 0.9328829 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 514.6273820796 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 = 514.6151530886 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000010 0.000180 Ang= 0.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 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) = -497.815611580 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 6 -0.000000676 0.000000969 -0.000001069 2 1 0.000000896 -0.000000032 -0.000000155 3 1 -0.000001021 0.000000431 0.000000151 4 1 -0.000000383 -0.000001062 -0.000000749 5 6 0.000002449 0.000002396 0.000000131 6 1 0.000001515 0.000000532 -0.000000022 7 6 -0.000008465 -0.000016079 0.000003000 8 1 0.000001021 0.000000178 -0.000000281 9 6 0.000000088 -0.000001762 0.000004256 10 1 0.000001604 0.000001202 -0.000005694 11 1 -0.000000038 -0.000000356 0.000000102 12 6 0.000003310 0.000000573 0.000000791 13 1 0.000000104 0.000000110 0.000000269 14 1 -0.000000532 -0.000000084 0.000000777 15 1 -0.000000203 0.000000229 0.000000665 16 8 0.000000323 0.000013333 0.000019437 17 8 -0.000008522 -0.000014495 -0.000015085 18 1 -0.000005262 0.000001714 -0.000005064 19 8 0.000068263 -0.000001751 -0.000003020 20 8 -0.000054470 0.000013956 0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068263 RMS 0.000012511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061881 RMS 0.000008057 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.21081 0.00114 0.00207 0.00262 0.00471 Eigenvalues --- 0.00827 0.01219 0.02366 0.03043 0.03874 Eigenvalues --- 0.04288 0.04446 0.04689 0.05531 0.05601 Eigenvalues --- 0.05651 0.06323 0.07080 0.07712 0.09794 Eigenvalues --- 0.10961 0.11849 0.12295 0.13311 0.14218 Eigenvalues --- 0.14438 0.15122 0.15645 0.17418 0.18603 Eigenvalues --- 0.19630 0.22393 0.22906 0.23675 0.24438 Eigenvalues --- 0.26642 0.27593 0.29265 0.30732 0.31030 Eigenvalues --- 0.31971 0.32810 0.32914 0.33205 0.33375 Eigenvalues --- 0.33502 0.33707 0.33735 0.34213 0.39217 Eigenvalues --- 0.48690 0.48932 0.63919 1.23532 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 A28 1 0.93724 -0.15123 -0.09931 -0.09869 -0.09137 A18 D25 D21 D26 D33 1 0.06730 0.06120 -0.05866 -0.05560 -0.05280 RFO step: Lambda0=1.150748663D-10 Lambda=-2.83739933D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034675 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 0.00000 0.00000 0.00000 0.00000 2.05423 R2 2.05590 0.00000 0.00000 0.00000 0.00000 2.05590 R3 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R4 2.86584 0.00000 0.00000 -0.00001 -0.00001 2.86582 R5 2.06042 0.00000 0.00000 0.00000 0.00000 2.06041 R6 2.93666 0.00000 0.00000 0.00002 0.00002 2.93668 R7 2.67974 0.00000 0.00000 0.00000 0.00000 2.67974 R8 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R9 2.85123 0.00000 0.00000 0.00001 0.00001 2.85124 R10 2.68659 -0.00002 0.00000 -0.00009 -0.00009 2.68650 R11 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R12 2.83644 0.00000 0.00000 0.00000 0.00000 2.83644 R13 2.24922 0.00000 0.00000 -0.00003 -0.00003 2.24919 R14 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R17 2.62714 -0.00003 0.00000 -0.00009 -0.00009 2.62705 R18 1.81909 0.00000 0.00000 0.00001 0.00001 1.81911 R19 2.69326 0.00006 0.00000 0.00025 0.00025 2.69350 A1 1.89544 0.00000 0.00000 0.00002 0.00002 1.89546 A2 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A3 1.95136 0.00000 0.00000 -0.00004 -0.00004 1.95132 A4 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90273 A5 1.91576 0.00000 0.00000 0.00001 0.00001 1.91577 A6 1.90451 0.00000 0.00000 0.00002 0.00002 1.90453 A7 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A8 1.99787 0.00000 0.00000 0.00001 0.00001 1.99788 A9 1.98493 0.00000 0.00000 0.00000 0.00000 1.98492 A10 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A11 1.80271 0.00000 0.00000 0.00001 0.00001 1.80272 A12 1.85056 0.00000 0.00000 -0.00001 -0.00001 1.85055 A13 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87546 A14 1.95728 -0.00001 0.00000 -0.00003 -0.00003 1.95725 A15 1.83376 0.00001 0.00000 0.00001 0.00001 1.83377 A16 1.91413 0.00000 0.00000 -0.00001 -0.00001 1.91412 A17 1.90423 0.00000 0.00000 0.00003 0.00003 1.90426 A18 1.97480 0.00000 0.00000 0.00003 0.00003 1.97483 A19 1.96382 0.00000 0.00000 0.00000 0.00000 1.96382 A20 2.06047 0.00000 0.00000 0.00002 0.00002 2.06049 A21 2.01278 0.00000 0.00000 0.00001 0.00001 2.01279 A22 1.91646 0.00000 0.00000 0.00001 0.00001 1.91647 A23 1.94640 0.00000 0.00000 0.00000 0.00000 1.94639 A24 1.93920 0.00000 0.00000 0.00000 0.00000 1.93920 A25 1.88658 0.00000 0.00000 0.00000 0.00000 1.88658 A26 1.88191 0.00000 0.00000 0.00000 0.00000 1.88190 A27 1.89133 0.00000 0.00000 0.00000 0.00000 1.89133 A28 1.90134 0.00000 0.00000 0.00003 0.00003 1.90137 A29 1.75256 -0.00001 0.00000 0.00002 0.00002 1.75258 A30 1.88204 0.00000 0.00000 -0.00001 -0.00001 1.88203 A31 1.76813 0.00001 0.00000 -0.00001 -0.00001 1.76811 D1 -3.08364 0.00000 0.00000 -0.00083 -0.00083 -3.08448 D2 -0.94492 0.00000 0.00000 -0.00083 -0.00083 -0.94575 D3 1.18616 0.00000 0.00000 -0.00084 -0.00084 1.18532 D4 -0.97904 0.00000 0.00000 -0.00083 -0.00083 -0.97987 D5 1.15969 0.00000 0.00000 -0.00083 -0.00083 1.15886 D6 -2.99242 0.00000 0.00000 -0.00084 -0.00084 -2.99326 D7 1.10508 0.00000 0.00000 -0.00082 -0.00082 1.10425 D8 -3.03938 0.00000 0.00000 -0.00082 -0.00082 -3.04020 D9 -0.90831 0.00000 0.00000 -0.00083 -0.00083 -0.90914 D10 -2.88678 0.00000 0.00000 -0.00017 -0.00017 -2.88695 D11 1.29162 0.00000 0.00000 -0.00012 -0.00012 1.29151 D12 -0.86042 0.00000 0.00000 -0.00014 -0.00014 -0.86057 D13 -0.73293 0.00000 0.00000 -0.00016 -0.00016 -0.73309 D14 -2.83771 0.00000 0.00000 -0.00011 -0.00011 -2.83782 D15 1.29343 0.00000 0.00000 -0.00014 -0.00014 1.29329 D16 1.19365 0.00000 0.00000 -0.00016 -0.00016 1.19348 D17 -0.91114 0.00000 0.00000 -0.00011 -0.00011 -0.91125 D18 -3.06318 0.00000 0.00000 -0.00014 -0.00014 -3.06332 D19 -0.97426 -0.00001 0.00000 -0.00004 -0.00004 -0.97431 D20 -3.05676 -0.00001 0.00000 -0.00005 -0.00005 -3.05681 D21 1.23634 -0.00001 0.00000 -0.00004 -0.00004 1.23630 D22 -1.52612 0.00000 0.00000 0.00018 0.00018 -1.52594 D23 2.34474 0.00000 0.00000 0.00014 0.00014 2.34487 D24 2.67480 0.00000 0.00000 0.00025 0.00025 2.67505 D25 0.26248 0.00000 0.00000 0.00020 0.00020 0.26268 D26 0.54441 0.00000 0.00000 0.00020 0.00020 0.54461 D27 -1.86792 0.00000 0.00000 0.00016 0.00016 -1.86776 D28 -3.04900 0.00000 0.00000 -0.00002 -0.00002 -3.04902 D29 -1.04251 0.00000 0.00000 -0.00004 -0.00004 -1.04255 D30 1.09341 0.00000 0.00000 -0.00001 -0.00001 1.09340 D31 1.17149 0.00000 0.00000 0.00005 0.00005 1.17154 D32 -3.02096 0.00000 0.00000 0.00005 0.00005 -3.02091 D33 -0.90886 0.00000 0.00000 0.00005 0.00005 -0.90881 D34 -1.22104 0.00000 0.00000 0.00001 0.00001 -1.22103 D35 0.86970 0.00000 0.00000 0.00001 0.00001 0.86970 D36 2.98180 0.00000 0.00000 0.00000 0.00000 2.98181 D37 -0.90825 -0.00001 0.00000 0.00002 0.00002 -0.90823 D38 1.89641 0.00000 0.00000 -0.00024 -0.00024 1.89617 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001490 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.412946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.554 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4181 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0942 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5088 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4217 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(9,12) 1.501 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1902 -DE/DX = 0.0 ! ! R14 R(12,13) 1.094 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3902 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4252 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.6009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4817 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.8045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0186 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7652 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.1206 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1071 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.4694 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.7279 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.5024 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.2879 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.0293 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.458 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.1437 -DE/DX = 0.0 ! ! A15 A(5,7,19) 105.0666 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6717 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.1043 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.1479 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.5186 -DE/DX = 0.0 ! ! A20 A(7,9,12) 118.0561 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.3239 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8053 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5203 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.1082 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.0929 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.8254 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.3651 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.9388 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.4145 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.8331 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.3062 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -176.6798 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.1397 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 67.9619 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.0948 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 66.4453 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -171.4531 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 63.3162 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.1437 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -52.0421 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -165.4003 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 74.0045 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -49.2986 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -41.9937 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -162.5889 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 74.108 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 68.3908 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -52.2043 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -175.5074 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -55.8213 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -175.1393 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 70.8369 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -87.4405 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 134.3434 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 153.2548 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 15.0387 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) 31.1923 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -107.0238 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -174.6947 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -59.7316 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 62.6478 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 67.1214 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -173.0885 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -52.0737 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -69.9602 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 49.8299 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 170.8448 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) -52.0387 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 108.6561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490970 -1.543615 0.725827 2 1 0 1.392704 -0.951373 1.632073 3 1 0 0.906076 -2.453703 0.840898 4 1 0 2.539323 -1.809217 0.599030 5 6 0 1.019779 -0.782515 -0.498342 6 1 0 1.075083 -1.420624 -1.380707 7 6 0 -0.423431 -0.216795 -0.388528 8 1 0 -0.741384 0.069265 -1.395625 9 6 0 -0.496825 0.980585 0.526566 10 1 0 0.798005 1.320517 0.517825 11 1 0 -0.651517 0.701295 1.566591 12 6 0 -1.272677 2.178264 0.061200 13 1 0 -2.336860 1.931278 0.004229 14 1 0 -1.156723 3.018913 0.743253 15 1 0 -0.949616 2.494073 -0.931500 16 8 0 1.846752 0.317775 -0.839466 17 8 0 1.949150 1.163048 0.259506 18 1 0 -2.930125 -1.386271 -0.685980 19 8 0 -1.215955 -1.309880 0.056718 20 8 0 -2.577672 -0.889229 0.059251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087055 0.000000 3 H 1.087935 1.766284 0.000000 4 H 1.088883 1.765732 1.772387 0.000000 5 C 1.516536 2.169390 2.144612 2.137138 0.000000 6 H 2.150715 3.065603 2.455879 2.492863 1.090326 7 C 2.582087 2.814388 2.877992 3.505566 1.554012 8 H 3.476399 3.842264 3.752536 4.274387 2.152288 9 C 3.219102 2.919748 3.723073 4.123887 2.541465 10 H 2.954102 2.599366 3.789564 3.582460 2.346172 11 H 3.215083 2.629532 3.592595 4.173764 3.042839 12 C 4.683146 4.400741 5.177838 5.542618 3.786113 13 H 5.219949 4.986903 5.517673 6.174323 4.345604 14 H 5.275153 4.801328 5.849291 6.082138 4.552974 15 H 5.000611 4.891775 5.573641 5.747480 3.847358 16 O 2.457945 2.815209 3.374846 2.659516 1.418058 17 O 2.784494 2.581540 3.808793 3.049253 2.285450 18 H 4.643710 4.924364 4.264647 5.634270 4.000184 19 O 2.798175 3.068448 2.535012 3.826951 2.363199 20 O 4.174493 4.271008 3.898083 5.226985 3.641970 6 7 8 9 10 6 H 0.000000 7 C 2.163138 0.000000 8 H 2.349371 1.094152 0.000000 9 C 3.445924 1.508809 2.141293 0.000000 10 H 3.345900 2.162570 2.756201 1.338736 0.000000 11 H 4.021225 2.171959 3.030225 1.087927 1.893267 12 C 4.532446 2.580655 2.617726 1.500981 2.287348 13 H 4.979423 2.903392 2.823514 2.135973 3.234840 14 H 5.403855 3.505489 3.667115 2.153416 2.599294 15 H 4.430128 2.814336 2.477592 2.149795 2.555769 16 O 1.977485 2.375467 2.658857 2.792439 1.986857 17 O 3.182712 2.820117 3.342873 2.467268 1.190236 18 H 4.065158 2.782025 2.722640 3.604612 4.761807 19 O 2.706900 1.421680 2.058291 2.446250 3.344794 20 O 3.962130 2.300744 2.531270 2.836285 4.060599 11 12 13 14 15 11 H 0.000000 12 C 2.198517 0.000000 13 H 2.606572 1.093953 0.000000 14 H 2.510871 1.088730 1.766870 0.000000 15 H 3.089235 1.090668 1.765438 1.767244 0.000000 16 O 3.489635 3.742119 4.562656 4.338434 3.544632 17 O 2.947059 3.383808 4.361792 3.650301 3.404845 18 H 3.824142 4.001415 3.440129 4.959164 4.363458 19 O 2.577428 3.488608 3.429912 4.383297 3.939235 20 O 2.917518 3.333546 2.831304 4.214325 3.883154 16 17 18 19 20 16 O 0.000000 17 O 1.390220 0.000000 18 H 5.074041 5.585723 0.000000 19 O 3.582260 4.021740 1.869710 0.000000 20 O 4.673337 4.974340 0.962624 1.425211 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 6 0 1.460804 -1.563639 0.727471 2 1 0 1.358010 -0.978331 1.637710 3 1 0 0.861689 -2.466401 0.825878 4 1 0 2.507034 -1.842829 0.612919 5 6 0 1.017649 -0.784881 -0.496062 6 1 0 1.076511 -1.415661 -1.383452 7 6 0 -0.418928 -0.199896 -0.401238 8 1 0 -0.718579 0.099756 -1.409992 9 6 0 -0.488529 0.990034 0.523816 10 1 0 0.810917 1.311747 0.536379 11 1 0 -0.661800 0.703512 1.558933 12 6 0 -1.240919 2.202708 0.058763 13 1 0 -2.307536 1.971275 -0.015408 14 1 0 -1.122895 3.035407 0.750150 15 1 0 -0.899471 2.522940 -0.926337 16 8 0 1.864650 0.306698 -0.815332 17 8 0 1.963289 1.140423 0.292768 18 1 0 -2.937252 -1.331174 -0.744637 19 8 0 -1.232858 -1.285704 0.022689 20 8 0 -2.588467 -0.845942 0.010044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0992196 1.3342139 0.9328829 ********************************************************************** 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 -- -19.32995 -19.32451 -19.32328 -19.30979 -10.35823 Alpha occ. eigenvalues -- -10.35787 -10.31394 -10.28871 -10.27976 -1.25411 Alpha occ. eigenvalues -- -1.24858 -1.03964 -0.99503 -0.90669 -0.85297 Alpha occ. eigenvalues -- -0.79403 -0.72296 -0.69725 -0.63784 -0.61692 Alpha occ. eigenvalues -- -0.60219 -0.58435 -0.57096 -0.53916 -0.52934 Alpha occ. eigenvalues -- -0.50956 -0.50396 -0.48845 -0.47117 -0.46327 Alpha occ. eigenvalues -- -0.45606 -0.43556 -0.42103 -0.40618 -0.37222 Alpha occ. eigenvalues -- -0.35207 -0.30893 Alpha virt. eigenvalues -- 0.02518 0.03508 0.03798 0.04163 0.05312 Alpha virt. eigenvalues -- 0.05595 0.05791 0.05979 0.07250 0.07871 Alpha virt. eigenvalues -- 0.08252 0.08982 0.09736 0.09867 0.11198 Alpha virt. eigenvalues -- 0.11640 0.12010 0.12382 0.12939 0.13241 Alpha virt. eigenvalues -- 0.13452 0.14235 0.14437 0.14691 0.15075 Alpha virt. eigenvalues -- 0.15354 0.15725 0.16072 0.17280 0.17934 Alpha virt. eigenvalues -- 0.18381 0.19150 0.19203 0.20142 0.20658 Alpha virt. eigenvalues -- 0.21126 0.21860 0.21985 0.22442 0.23346 Alpha virt. eigenvalues -- 0.23614 0.24339 0.24644 0.25224 0.25582 Alpha virt. eigenvalues -- 0.26262 0.26765 0.27399 0.27896 0.28270 Alpha virt. eigenvalues -- 0.28843 0.29353 0.29879 0.30179 0.30565 Alpha virt. eigenvalues -- 0.31311 0.31609 0.32174 0.32581 0.33526 Alpha virt. eigenvalues -- 0.33839 0.34309 0.34730 0.35159 0.35874 Alpha virt. eigenvalues -- 0.36323 0.37233 0.37788 0.38150 0.38353 Alpha virt. eigenvalues -- 0.39182 0.39507 0.39888 0.40095 0.40859 Alpha virt. eigenvalues -- 0.41236 0.41591 0.41971 0.42248 0.42968 Alpha virt. eigenvalues -- 0.43162 0.43371 0.44027 0.44553 0.44836 Alpha virt. eigenvalues -- 0.45530 0.46513 0.47274 0.47504 0.47819 Alpha virt. eigenvalues -- 0.48209 0.48759 0.48920 0.49592 0.50019 Alpha virt. eigenvalues -- 0.51122 0.51522 0.52250 0.52594 0.52917 Alpha virt. eigenvalues -- 0.53494 0.54556 0.55134 0.55373 0.55796 Alpha virt. eigenvalues -- 0.56382 0.56754 0.57489 0.57889 0.58243 Alpha virt. eigenvalues -- 0.58659 0.59165 0.60041 0.60507 0.61144 Alpha virt. eigenvalues -- 0.61831 0.62476 0.63842 0.64158 0.65147 Alpha virt. eigenvalues -- 0.66185 0.66318 0.66648 0.67760 0.69691 Alpha virt. eigenvalues -- 0.70362 0.71463 0.72265 0.73414 0.73550 Alpha virt. eigenvalues -- 0.74100 0.75646 0.76433 0.76661 0.77340 Alpha virt. eigenvalues -- 0.77988 0.78581 0.79989 0.80284 0.80689 Alpha virt. eigenvalues -- 0.81385 0.81826 0.82601 0.82948 0.83638 Alpha virt. eigenvalues -- 0.84227 0.84505 0.85886 0.86344 0.86697 Alpha virt. eigenvalues -- 0.87615 0.88274 0.88972 0.89403 0.90349 Alpha virt. eigenvalues -- 0.90695 0.91167 0.91602 0.92610 0.92920 Alpha virt. eigenvalues -- 0.93507 0.94075 0.94915 0.95521 0.96472 Alpha virt. eigenvalues -- 0.96659 0.97419 0.98044 0.98988 0.99717 Alpha virt. eigenvalues -- 1.00162 1.00706 1.01080 1.01447 1.02173 Alpha virt. eigenvalues -- 1.02873 1.03198 1.04170 1.05065 1.05216 Alpha virt. eigenvalues -- 1.05802 1.06612 1.06999 1.07668 1.08045 Alpha virt. eigenvalues -- 1.10042 1.10340 1.10641 1.11711 1.12626 Alpha virt. eigenvalues -- 1.12849 1.12989 1.14431 1.15196 1.15903 Alpha virt. eigenvalues -- 1.16866 1.17565 1.18033 1.18929 1.19261 Alpha virt. eigenvalues -- 1.20228 1.20797 1.21782 1.22811 1.23160 Alpha virt. eigenvalues -- 1.23699 1.24418 1.25240 1.26217 1.26519 Alpha virt. eigenvalues -- 1.27242 1.27867 1.29071 1.30014 1.30843 Alpha virt. eigenvalues -- 1.31747 1.32270 1.33894 1.34853 1.35123 Alpha virt. eigenvalues -- 1.35280 1.36245 1.37634 1.38101 1.38564 Alpha virt. eigenvalues -- 1.39553 1.41059 1.41589 1.42995 1.43613 Alpha virt. eigenvalues -- 1.44807 1.45003 1.46631 1.47075 1.47618 Alpha virt. eigenvalues -- 1.48095 1.49008 1.50115 1.50742 1.50949 Alpha virt. eigenvalues -- 1.52494 1.52863 1.53679 1.54181 1.55172 Alpha virt. eigenvalues -- 1.55600 1.56832 1.58042 1.58316 1.59038 Alpha virt. eigenvalues -- 1.59428 1.59887 1.60835 1.61461 1.62001 Alpha virt. eigenvalues -- 1.62812 1.63930 1.64320 1.65445 1.65818 Alpha virt. eigenvalues -- 1.66454 1.67053 1.67777 1.68652 1.69641 Alpha virt. eigenvalues -- 1.70025 1.70761 1.71556 1.72959 1.73380 Alpha virt. eigenvalues -- 1.74993 1.75654 1.76413 1.77125 1.77525 Alpha virt. eigenvalues -- 1.78740 1.79714 1.80085 1.81542 1.81814 Alpha virt. eigenvalues -- 1.83265 1.83682 1.84152 1.85448 1.85835 Alpha virt. eigenvalues -- 1.86660 1.87464 1.88556 1.89111 1.91394 Alpha virt. eigenvalues -- 1.92603 1.92824 1.93110 1.95509 1.95925 Alpha virt. eigenvalues -- 1.96412 1.96672 1.98440 1.99510 2.00113 Alpha virt. eigenvalues -- 2.01024 2.03035 2.05528 2.06162 2.06738 Alpha virt. eigenvalues -- 2.08849 2.09521 2.10296 2.11353 2.12356 Alpha virt. eigenvalues -- 2.13599 2.14114 2.15303 2.16982 2.17900 Alpha virt. eigenvalues -- 2.18357 2.19367 2.21289 2.21776 2.23314 Alpha virt. eigenvalues -- 2.24269 2.24796 2.25651 2.27014 2.27593 Alpha virt. eigenvalues -- 2.28545 2.29768 2.31751 2.32350 2.33202 Alpha virt. eigenvalues -- 2.34535 2.35458 2.37124 2.38173 2.39793 Alpha virt. eigenvalues -- 2.40622 2.41376 2.42675 2.43309 2.44207 Alpha virt. eigenvalues -- 2.47231 2.48684 2.50552 2.51371 2.54932 Alpha virt. eigenvalues -- 2.56115 2.56922 2.59001 2.60117 2.60902 Alpha virt. eigenvalues -- 2.62462 2.65555 2.67368 2.68167 2.71392 Alpha virt. eigenvalues -- 2.73082 2.73174 2.74195 2.76809 2.77984 Alpha virt. eigenvalues -- 2.78467 2.81540 2.83529 2.85035 2.87750 Alpha virt. eigenvalues -- 2.89085 2.90569 2.91242 2.91749 2.94019 Alpha virt. eigenvalues -- 2.95230 2.96443 2.98580 3.00273 3.03831 Alpha virt. eigenvalues -- 3.05469 3.08149 3.09249 3.11757 3.12567 Alpha virt. eigenvalues -- 3.16250 3.16365 3.19122 3.20289 3.23133 Alpha virt. eigenvalues -- 3.23947 3.25695 3.27008 3.29523 3.29930 Alpha virt. eigenvalues -- 3.31542 3.33096 3.36643 3.36809 3.38239 Alpha virt. eigenvalues -- 3.38709 3.41276 3.42310 3.43411 3.43796 Alpha virt. eigenvalues -- 3.44854 3.45988 3.47456 3.49232 3.49889 Alpha virt. eigenvalues -- 3.50625 3.51665 3.53829 3.55612 3.56334 Alpha virt. eigenvalues -- 3.56789 3.58223 3.59780 3.60751 3.62834 Alpha virt. eigenvalues -- 3.63759 3.65324 3.67656 3.68478 3.69228 Alpha virt. eigenvalues -- 3.70698 3.71991 3.72103 3.73523 3.75301 Alpha virt. eigenvalues -- 3.76456 3.76635 3.78006 3.79133 3.80564 Alpha virt. eigenvalues -- 3.83784 3.85342 3.85458 3.86603 3.87778 Alpha virt. eigenvalues -- 3.90022 3.91974 3.93250 3.94220 3.94946 Alpha virt. eigenvalues -- 3.97116 3.97234 3.98771 4.00933 4.02483 Alpha virt. eigenvalues -- 4.03421 4.04588 4.06789 4.07141 4.08040 Alpha virt. eigenvalues -- 4.09117 4.10649 4.11047 4.11375 4.12768 Alpha virt. eigenvalues -- 4.14271 4.15769 4.17175 4.18839 4.21630 Alpha virt. eigenvalues -- 4.22494 4.23296 4.24058 4.25681 4.27122 Alpha virt. eigenvalues -- 4.28281 4.31217 4.32049 4.34424 4.36554 Alpha virt. eigenvalues -- 4.39002 4.39136 4.40911 4.41708 4.43776 Alpha virt. eigenvalues -- 4.45117 4.45779 4.47113 4.49927 4.51190 Alpha virt. eigenvalues -- 4.51719 4.52662 4.53374 4.55709 4.57128 Alpha virt. eigenvalues -- 4.58477 4.60306 4.61435 4.61987 4.62506 Alpha virt. eigenvalues -- 4.63494 4.65349 4.69584 4.70331 4.70951 Alpha virt. eigenvalues -- 4.72209 4.74559 4.76247 4.79677 4.80795 Alpha virt. eigenvalues -- 4.81942 4.84241 4.87341 4.88529 4.90281 Alpha virt. eigenvalues -- 4.90945 4.93231 4.93616 4.96049 4.97145 Alpha virt. eigenvalues -- 4.98605 5.00625 5.03977 5.04180 5.05581 Alpha virt. eigenvalues -- 5.07192 5.08016 5.09147 5.10856 5.12343 Alpha virt. eigenvalues -- 5.13988 5.15789 5.16222 5.18013 5.19221 Alpha virt. eigenvalues -- 5.20456 5.22667 5.24271 5.25712 5.27238 Alpha virt. eigenvalues -- 5.30002 5.31228 5.32826 5.34018 5.36446 Alpha virt. eigenvalues -- 5.38521 5.40210 5.41562 5.43010 5.48505 Alpha virt. eigenvalues -- 5.49981 5.50367 5.53487 5.58139 5.59455 Alpha virt. eigenvalues -- 5.63070 5.64854 5.67423 5.69419 5.70104 Alpha virt. eigenvalues -- 5.74166 5.78132 5.82237 5.85021 5.87560 Alpha virt. eigenvalues -- 5.89946 5.94018 5.94883 5.97310 5.99870 Alpha virt. eigenvalues -- 6.01125 6.04694 6.08295 6.14052 6.16110 Alpha virt. eigenvalues -- 6.23291 6.27636 6.28914 6.31476 6.36628 Alpha virt. eigenvalues -- 6.39896 6.44054 6.45828 6.48074 6.49582 Alpha virt. eigenvalues -- 6.51338 6.55900 6.56182 6.59553 6.61833 Alpha virt. eigenvalues -- 6.64196 6.64837 6.69208 6.70837 6.72251 Alpha virt. eigenvalues -- 6.73340 6.76228 6.80742 6.82009 6.89589 Alpha virt. eigenvalues -- 6.91694 6.92563 6.96261 6.99685 7.00526 Alpha virt. eigenvalues -- 7.03460 7.03661 7.05379 7.08763 7.09711 Alpha virt. eigenvalues -- 7.12476 7.13439 7.17751 7.21823 7.22697 Alpha virt. eigenvalues -- 7.26912 7.33422 7.37149 7.44855 7.46688 Alpha virt. eigenvalues -- 7.56076 7.58649 7.63889 7.73959 7.81018 Alpha virt. eigenvalues -- 7.84532 8.00030 8.05066 8.24663 8.36972 Alpha virt. eigenvalues -- 8.43719 14.25767 15.00064 15.42975 15.68001 Alpha virt. eigenvalues -- 17.28978 17.51670 18.06972 18.67578 19.01698 Beta occ. eigenvalues -- -19.32899 -19.32449 -19.32159 -19.29877 -10.35811 Beta occ. eigenvalues -- -10.35781 -10.30665 -10.28882 -10.27971 -1.25188 Beta occ. eigenvalues -- -1.23651 -1.03725 -0.97667 -0.89420 -0.84845 Beta occ. eigenvalues -- -0.79189 -0.71346 -0.68748 -0.63502 -0.60429 Beta occ. eigenvalues -- -0.59841 -0.57861 -0.56120 -0.53416 -0.51557 Beta occ. eigenvalues -- -0.50150 -0.49498 -0.48618 -0.46916 -0.45933 Beta occ. eigenvalues -- -0.44245 -0.42706 -0.40717 -0.39917 -0.36836 Beta occ. eigenvalues -- -0.33450 Beta virt. eigenvalues -- -0.04810 0.02567 0.03595 0.03852 0.04198 Beta virt. eigenvalues -- 0.05398 0.05653 0.05860 0.06087 0.07298 Beta virt. eigenvalues -- 0.07982 0.08352 0.09132 0.09837 0.09898 Beta virt. eigenvalues -- 0.11288 0.11711 0.12078 0.12498 0.13064 Beta virt. eigenvalues -- 0.13309 0.13736 0.14342 0.14526 0.14799 Beta virt. eigenvalues -- 0.15148 0.15444 0.15910 0.16170 0.17426 Beta virt. eigenvalues -- 0.18013 0.18454 0.19300 0.19345 0.20299 Beta virt. eigenvalues -- 0.20716 0.21203 0.22044 0.22260 0.22641 Beta virt. eigenvalues -- 0.23490 0.23766 0.24435 0.24755 0.25401 Beta virt. eigenvalues -- 0.25811 0.26360 0.26837 0.27516 0.28031 Beta virt. eigenvalues -- 0.28626 0.29042 0.29434 0.30039 0.30320 Beta virt. eigenvalues -- 0.30627 0.31455 0.31726 0.32294 0.32773 Beta virt. eigenvalues -- 0.33614 0.34027 0.34476 0.34818 0.35338 Beta virt. eigenvalues -- 0.35993 0.36420 0.37322 0.37948 0.38348 Beta virt. eigenvalues -- 0.38628 0.39369 0.39573 0.40016 0.40242 Beta virt. eigenvalues -- 0.40921 0.41389 0.41684 0.42088 0.42420 Beta virt. eigenvalues -- 0.43216 0.43420 0.43578 0.44143 0.44721 Beta virt. eigenvalues -- 0.44885 0.45718 0.46589 0.47358 0.47618 Beta virt. eigenvalues -- 0.47875 0.48333 0.48899 0.49057 0.49889 Beta virt. eigenvalues -- 0.50130 0.51198 0.51618 0.52318 0.52774 Beta virt. eigenvalues -- 0.53193 0.53613 0.54691 0.55224 0.55559 Beta virt. eigenvalues -- 0.56050 0.56510 0.56996 0.57538 0.58094 Beta virt. eigenvalues -- 0.58300 0.58707 0.59299 0.60186 0.60714 Beta virt. eigenvalues -- 0.61280 0.61936 0.62601 0.64031 0.64343 Beta virt. eigenvalues -- 0.65223 0.66290 0.66369 0.66753 0.67847 Beta virt. eigenvalues -- 0.69901 0.70445 0.71545 0.72379 0.73498 Beta virt. eigenvalues -- 0.73635 0.74171 0.75675 0.76492 0.76790 Beta virt. eigenvalues -- 0.77430 0.78118 0.78661 0.80068 0.80344 Beta virt. eigenvalues -- 0.80739 0.81502 0.81891 0.82731 0.83017 Beta virt. eigenvalues -- 0.83704 0.84321 0.84653 0.86043 0.86448 Beta virt. eigenvalues -- 0.86758 0.87718 0.88445 0.89068 0.89531 Beta virt. eigenvalues -- 0.90491 0.90774 0.91270 0.91680 0.92713 Beta virt. eigenvalues -- 0.92993 0.93583 0.94179 0.95058 0.95641 Beta virt. eigenvalues -- 0.96551 0.96746 0.97499 0.98285 0.99058 Beta virt. eigenvalues -- 0.99896 1.00255 1.00795 1.01150 1.01503 Beta virt. eigenvalues -- 1.02274 1.02962 1.03358 1.04281 1.05145 Beta virt. eigenvalues -- 1.05357 1.05929 1.06712 1.07121 1.07774 Beta virt. eigenvalues -- 1.08165 1.10138 1.10423 1.10754 1.11767 Beta virt. eigenvalues -- 1.12673 1.12971 1.13067 1.14526 1.15259 Beta virt. eigenvalues -- 1.15960 1.16918 1.17654 1.18190 1.18998 Beta virt. eigenvalues -- 1.19478 1.20272 1.20836 1.21819 1.22855 Beta virt. eigenvalues -- 1.23190 1.23773 1.24467 1.25294 1.26307 Beta virt. eigenvalues -- 1.26754 1.27319 1.27931 1.29119 1.30140 Beta virt. eigenvalues -- 1.30885 1.31799 1.32401 1.33933 1.34965 Beta virt. eigenvalues -- 1.35178 1.35348 1.36281 1.37690 1.38264 Beta virt. eigenvalues -- 1.38619 1.39702 1.41127 1.41655 1.43091 Beta virt. eigenvalues -- 1.43725 1.44960 1.45083 1.46747 1.47183 Beta virt. eigenvalues -- 1.47686 1.48150 1.49093 1.50278 1.50811 Beta virt. eigenvalues -- 1.51098 1.52719 1.52981 1.53880 1.54291 Beta virt. eigenvalues -- 1.55271 1.55765 1.56982 1.58198 1.58452 Beta virt. eigenvalues -- 1.59090 1.59584 1.60031 1.60916 1.61566 Beta virt. eigenvalues -- 1.62112 1.62953 1.64051 1.64389 1.65614 Beta virt. eigenvalues -- 1.65951 1.66574 1.67239 1.67912 1.68758 Beta virt. eigenvalues -- 1.69821 1.70177 1.70858 1.71766 1.73132 Beta virt. eigenvalues -- 1.73590 1.75184 1.75814 1.76710 1.77229 Beta virt. eigenvalues -- 1.77686 1.78848 1.79864 1.80283 1.81649 Beta virt. eigenvalues -- 1.82067 1.83434 1.83786 1.84301 1.85696 Beta virt. eigenvalues -- 1.85909 1.86748 1.87720 1.88677 1.89327 Beta virt. eigenvalues -- 1.91615 1.92810 1.92980 1.93325 1.95698 Beta virt. eigenvalues -- 1.96062 1.96586 1.96888 1.98707 1.99772 Beta virt. eigenvalues -- 2.00263 2.01233 2.03352 2.05774 2.06288 Beta virt. eigenvalues -- 2.06874 2.09142 2.09712 2.10411 2.11479 Beta virt. eigenvalues -- 2.12481 2.13729 2.14350 2.15446 2.17141 Beta virt. eigenvalues -- 2.18004 2.18644 2.19571 2.21458 2.22028 Beta virt. eigenvalues -- 2.23451 2.24472 2.24990 2.25820 2.27255 Beta virt. eigenvalues -- 2.27841 2.28952 2.29978 2.32021 2.32522 Beta virt. eigenvalues -- 2.33407 2.34907 2.35642 2.37354 2.38583 Beta virt. eigenvalues -- 2.40029 2.40814 2.41660 2.42842 2.43527 Beta virt. eigenvalues -- 2.44407 2.47493 2.48814 2.50812 2.51973 Beta virt. eigenvalues -- 2.55328 2.56486 2.57068 2.59575 2.60390 Beta virt. eigenvalues -- 2.61137 2.62656 2.65805 2.67618 2.68330 Beta virt. eigenvalues -- 2.71605 2.73215 2.73459 2.74495 2.76943 Beta virt. eigenvalues -- 2.78257 2.78754 2.81716 2.83726 2.85266 Beta virt. eigenvalues -- 2.88010 2.89426 2.90892 2.91390 2.92060 Beta virt. eigenvalues -- 2.94221 2.95418 2.96727 2.99353 3.00589 Beta virt. eigenvalues -- 3.04187 3.05742 3.08395 3.09579 3.11930 Beta virt. eigenvalues -- 3.12822 3.16440 3.16529 3.19419 3.20567 Beta virt. eigenvalues -- 3.23525 3.24240 3.25887 3.27195 3.29827 Beta virt. eigenvalues -- 3.30110 3.31820 3.33510 3.36821 3.37186 Beta virt. eigenvalues -- 3.38561 3.39093 3.41423 3.42670 3.43624 Beta virt. eigenvalues -- 3.43962 3.45122 3.46130 3.47749 3.49449 Beta virt. eigenvalues -- 3.50344 3.50912 3.51885 3.54192 3.55799 Beta virt. eigenvalues -- 3.56602 3.57136 3.58437 3.60123 3.61163 Beta virt. eigenvalues -- 3.63219 3.64147 3.65714 3.67893 3.68729 Beta virt. eigenvalues -- 3.69613 3.71112 3.72176 3.72497 3.73748 Beta virt. eigenvalues -- 3.75587 3.76602 3.76796 3.78285 3.79331 Beta virt. eigenvalues -- 3.81004 3.83990 3.85497 3.85781 3.87587 Beta virt. eigenvalues -- 3.88077 3.90437 3.92209 3.93405 3.94395 Beta virt. eigenvalues -- 3.95239 3.97440 3.97765 3.99278 4.01178 Beta virt. eigenvalues -- 4.02627 4.03638 4.04942 4.06998 4.07321 Beta virt. eigenvalues -- 4.08326 4.09248 4.10933 4.11271 4.11573 Beta virt. eigenvalues -- 4.13002 4.14642 4.15865 4.17672 4.18930 Beta virt. eigenvalues -- 4.22193 4.22832 4.23863 4.24252 4.25964 Beta virt. eigenvalues -- 4.27545 4.28552 4.31835 4.32269 4.34757 Beta virt. eigenvalues -- 4.36824 4.39141 4.39554 4.41080 4.41883 Beta virt. eigenvalues -- 4.44095 4.45323 4.45854 4.47186 4.50073 Beta virt. eigenvalues -- 4.51395 4.51872 4.53054 4.53565 4.56119 Beta virt. eigenvalues -- 4.57235 4.58791 4.60600 4.61574 4.62094 Beta virt. eigenvalues -- 4.62956 4.63654 4.65609 4.69861 4.70599 Beta virt. eigenvalues -- 4.71338 4.72396 4.74980 4.76529 4.79946 Beta virt. eigenvalues -- 4.80914 4.82114 4.84427 4.87501 4.88900 Beta virt. eigenvalues -- 4.90600 4.91063 4.93505 4.93837 4.96313 Beta virt. eigenvalues -- 4.97276 4.98795 5.00798 5.04221 5.04433 Beta virt. eigenvalues -- 5.06026 5.07377 5.08169 5.09525 5.11026 Beta virt. eigenvalues -- 5.12602 5.14185 5.15945 5.16431 5.18160 Beta virt. eigenvalues -- 5.19419 5.20620 5.22898 5.24468 5.25974 Beta virt. eigenvalues -- 5.27425 5.30230 5.31384 5.33151 5.34328 Beta virt. eigenvalues -- 5.36538 5.38809 5.40423 5.41776 5.43157 Beta virt. eigenvalues -- 5.48981 5.50165 5.50571 5.53630 5.58338 Beta virt. eigenvalues -- 5.59592 5.63512 5.65278 5.67635 5.69568 Beta virt. eigenvalues -- 5.70538 5.74676 5.78932 5.82451 5.85985 Beta virt. eigenvalues -- 5.88044 5.90050 5.94295 5.94946 5.97445 Beta virt. eigenvalues -- 6.00007 6.01423 6.04964 6.08489 6.14401 Beta virt. eigenvalues -- 6.16211 6.23807 6.27773 6.29045 6.32269 Beta virt. eigenvalues -- 6.37267 6.40238 6.44637 6.46264 6.48677 Beta virt. eigenvalues -- 6.49893 6.51525 6.56112 6.56498 6.59703 Beta virt. eigenvalues -- 6.62275 6.64412 6.65742 6.69855 6.71118 Beta virt. eigenvalues -- 6.72838 6.74581 6.76508 6.81141 6.82244 Beta virt. eigenvalues -- 6.89688 6.91960 6.94336 6.96402 7.00032 Beta virt. eigenvalues -- 7.01158 7.03956 7.04439 7.05970 7.09271 Beta virt. eigenvalues -- 7.10556 7.12891 7.14741 7.18540 7.22970 Beta virt. eigenvalues -- 7.24179 7.27466 7.33854 7.38302 7.45854 Beta virt. eigenvalues -- 7.47280 7.57525 7.60467 7.64043 7.74090 Beta virt. eigenvalues -- 7.81834 7.85240 8.02237 8.06753 8.24738 Beta virt. eigenvalues -- 8.37055 8.44254 14.27162 15.00210 15.43120 Beta virt. eigenvalues -- 15.68094 17.29410 17.51736 18.06998 18.68247 Beta virt. eigenvalues -- 19.01715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.344571 0.375567 0.353846 0.460000 -0.275865 -0.202391 2 H 0.375567 0.380029 -0.014664 -0.007985 -0.006266 0.000985 3 H 0.353846 -0.014664 0.364712 0.002093 0.026458 -0.013856 4 H 0.460000 -0.007985 0.002093 0.372623 -0.037660 -0.027793 5 C -0.275865 -0.006266 0.026458 -0.037660 5.839025 0.364302 6 H -0.202391 0.000985 -0.013856 -0.027793 0.364302 0.761643 7 C 0.054487 -0.024328 0.028226 -0.002404 -0.048872 -0.209262 8 H 0.027561 0.003170 0.003957 0.000182 -0.139730 -0.096947 9 C -0.073248 0.009575 -0.008970 0.003058 0.093010 0.054213 10 H -0.005976 -0.003456 -0.000755 -0.002214 0.024464 0.019171 11 H -0.014193 -0.002241 -0.007085 -0.001428 -0.011096 0.005397 12 C -0.002650 -0.001968 0.001037 -0.000176 -0.029029 -0.003017 13 H -0.000208 -0.000464 -0.000039 -0.000064 0.004074 0.000767 14 H -0.000020 -0.000122 0.000292 -0.000023 -0.006988 -0.000901 15 H -0.000378 -0.000206 -0.000249 -0.000035 0.007016 0.000771 16 O 0.094995 -0.002495 -0.008324 -0.005223 -0.380545 -0.036732 17 O -0.028796 0.006901 0.000081 0.004184 -0.017112 0.006362 18 H 0.000428 -0.000308 0.000152 0.000122 -0.006863 -0.002794 19 O 0.003519 0.000446 0.001360 0.000004 0.082298 0.008588 20 O -0.001667 -0.002926 0.000022 -0.000397 0.001134 -0.003330 7 8 9 10 11 12 1 C 0.054487 0.027561 -0.073248 -0.005976 -0.014193 -0.002650 2 H -0.024328 0.003170 0.009575 -0.003456 -0.002241 -0.001968 3 H 0.028226 0.003957 -0.008970 -0.000755 -0.007085 0.001037 4 H -0.002404 0.000182 0.003058 -0.002214 -0.001428 -0.000176 5 C -0.048872 -0.139730 0.093010 0.024464 -0.011096 -0.029029 6 H -0.209262 -0.096947 0.054213 0.019171 0.005397 -0.003017 7 C 6.070773 0.538321 -0.282404 -0.034836 -0.290275 0.035120 8 H 0.538321 0.632156 -0.189911 -0.017835 -0.004884 0.029218 9 C -0.282404 -0.189911 6.388064 0.079182 0.454707 -0.178411 10 H -0.034836 -0.017835 0.079182 0.485644 -0.075441 -0.004162 11 H -0.290275 -0.004884 0.454707 -0.075441 0.772223 -0.128179 12 C 0.035120 0.029218 -0.178411 -0.004162 -0.128179 6.049873 13 H -0.017115 -0.013554 -0.002912 0.011364 -0.014571 0.376096 14 H 0.027346 0.008047 -0.078411 -0.006924 -0.042926 0.493429 15 H -0.029692 -0.009376 0.044907 -0.012637 0.013107 0.347357 16 O 0.081625 0.015933 0.046740 0.014563 0.012388 0.017180 17 O 0.043842 0.000843 -0.241155 0.060884 -0.037407 0.007759 18 H 0.018858 0.021296 0.000885 -0.001232 0.003360 0.002559 19 O -0.358437 -0.081837 0.130283 0.001283 0.066811 0.007948 20 O -0.104203 -0.014745 -0.000007 0.013008 -0.035006 -0.015045 13 14 15 16 17 18 1 C -0.000208 -0.000020 -0.000378 0.094995 -0.028796 0.000428 2 H -0.000464 -0.000122 -0.000206 -0.002495 0.006901 -0.000308 3 H -0.000039 0.000292 -0.000249 -0.008324 0.000081 0.000152 4 H -0.000064 -0.000023 -0.000035 -0.005223 0.004184 0.000122 5 C 0.004074 -0.006988 0.007016 -0.380545 -0.017112 -0.006863 6 H 0.000767 -0.000901 0.000771 -0.036732 0.006362 -0.002794 7 C -0.017115 0.027346 -0.029692 0.081625 0.043842 0.018858 8 H -0.013554 0.008047 -0.009376 0.015933 0.000843 0.021296 9 C -0.002912 -0.078411 0.044907 0.046740 -0.241155 0.000885 10 H 0.011364 -0.006924 -0.012637 0.014563 0.060884 -0.001232 11 H -0.014571 -0.042926 0.013107 0.012388 -0.037407 0.003360 12 C 0.376096 0.493429 0.347357 0.017180 0.007759 0.002559 13 H 0.357109 -0.000758 0.001441 -0.000109 0.001094 -0.003485 14 H -0.000758 0.400394 -0.006241 0.003646 -0.003055 0.000006 15 H 0.001441 -0.006241 0.370603 0.000676 0.002653 0.000164 16 O -0.000109 0.003646 0.000676 8.929498 -0.278892 -0.000411 17 O 0.001094 -0.003055 0.002653 -0.278892 8.981685 -0.000100 18 H -0.003485 0.000006 0.000164 -0.000411 -0.000100 0.662642 19 O -0.002387 -0.003342 0.003634 0.010952 0.003616 0.019119 20 O 0.011696 -0.001629 -0.001089 -0.001554 0.000336 0.150554 19 20 1 C 0.003519 -0.001667 2 H 0.000446 -0.002926 3 H 0.001360 0.000022 4 H 0.000004 -0.000397 5 C 0.082298 0.001134 6 H 0.008588 -0.003330 7 C -0.358437 -0.104203 8 H -0.081837 -0.014745 9 C 0.130283 -0.000007 10 H 0.001283 0.013008 11 H 0.066811 -0.035006 12 C 0.007948 -0.015045 13 H -0.002387 0.011696 14 H -0.003342 -0.001629 15 H 0.003634 -0.001089 16 O 0.010952 -0.001554 17 O 0.003616 0.000336 18 H 0.019119 0.150554 19 O 8.860235 -0.227084 20 O -0.227084 8.509074 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003392 -0.000522 0.000551 -0.000625 0.001127 -0.000202 2 H -0.000522 0.002857 -0.000787 -0.000818 0.000306 0.000121 3 H 0.000551 -0.000787 0.000508 0.000586 -0.001280 0.000124 4 H -0.000625 -0.000818 0.000586 0.000573 0.002350 -0.000571 5 C 0.001127 0.000306 -0.001280 0.002350 0.030524 -0.001948 6 H -0.000202 0.000121 0.000124 -0.000571 -0.001948 -0.001318 7 C 0.013619 -0.000506 -0.001460 -0.000204 -0.005953 0.008305 8 H 0.000196 -0.000127 -0.000031 -0.000009 -0.003892 0.001010 9 C -0.017115 0.002888 0.000894 0.000863 0.020462 -0.008955 10 H 0.000768 -0.000314 0.000067 -0.000268 -0.007975 0.000492 11 H -0.001776 0.000240 0.000147 0.000044 -0.000512 -0.000527 12 C 0.000929 0.000076 -0.000046 0.000034 -0.000068 0.000611 13 H -0.000005 -0.000032 -0.000004 -0.000004 -0.000292 0.000049 14 H 0.000244 0.000045 -0.000019 0.000014 0.000714 0.000075 15 H -0.000045 -0.000029 0.000023 0.000003 -0.000172 -0.000030 16 O -0.003324 0.000553 0.000008 -0.001573 -0.004574 0.000727 17 O 0.004174 -0.003421 0.000416 0.000141 0.002040 0.001476 18 H 0.000056 0.000004 -0.000006 -0.000003 0.000144 0.000082 19 O -0.002027 -0.000126 0.000265 0.000058 -0.004548 -0.001709 20 O 0.000114 -0.000040 0.000012 -0.000026 0.000760 0.000255 7 8 9 10 11 12 1 C 0.013619 0.000196 -0.017115 0.000768 -0.001776 0.000929 2 H -0.000506 -0.000127 0.002888 -0.000314 0.000240 0.000076 3 H -0.001460 -0.000031 0.000894 0.000067 0.000147 -0.000046 4 H -0.000204 -0.000009 0.000863 -0.000268 0.000044 0.000034 5 C -0.005953 -0.003892 0.020462 -0.007975 -0.000512 -0.000068 6 H 0.008305 0.001010 -0.008955 0.000492 -0.000527 0.000611 7 C 0.032372 0.009690 -0.101232 0.018685 -0.011858 0.009087 8 H 0.009690 0.000900 -0.006091 0.002410 -0.002162 -0.000001 9 C -0.101232 -0.006091 0.812292 -0.026499 0.040184 -0.014775 10 H 0.018685 0.002410 -0.026499 -0.101654 -0.008523 0.005767 11 H -0.011858 -0.002162 0.040184 -0.008523 -0.016548 0.005221 12 C 0.009087 -0.000001 -0.014775 0.005767 0.005221 -0.011909 13 H 0.001623 0.000164 -0.004946 -0.000846 0.001218 0.012196 14 H 0.000859 0.000197 -0.006160 0.004870 -0.001354 -0.002053 15 H 0.000803 0.000029 -0.000088 -0.000174 -0.000643 0.000962 16 O -0.013936 -0.002086 0.041008 -0.003079 0.001997 -0.003182 17 O 0.030060 0.004984 -0.149295 -0.014131 -0.008569 0.004621 18 H -0.000311 0.000111 0.000120 0.000104 -0.000158 -0.000209 19 O -0.019346 -0.000825 0.007530 -0.003699 0.005168 0.000027 20 O 0.003520 -0.000050 -0.001370 0.000631 -0.000845 0.000898 13 14 15 16 17 18 1 C -0.000005 0.000244 -0.000045 -0.003324 0.004174 0.000056 2 H -0.000032 0.000045 -0.000029 0.000553 -0.003421 0.000004 3 H -0.000004 -0.000019 0.000023 0.000008 0.000416 -0.000006 4 H -0.000004 0.000014 0.000003 -0.001573 0.000141 -0.000003 5 C -0.000292 0.000714 -0.000172 -0.004574 0.002040 0.000144 6 H 0.000049 0.000075 -0.000030 0.000727 0.001476 0.000082 7 C 0.001623 0.000859 0.000803 -0.013936 0.030060 -0.000311 8 H 0.000164 0.000197 0.000029 -0.002086 0.004984 0.000111 9 C -0.004946 -0.006160 -0.000088 0.041008 -0.149295 0.000120 10 H -0.000846 0.004870 -0.000174 -0.003079 -0.014131 0.000104 11 H 0.001218 -0.001354 -0.000643 0.001997 -0.008569 -0.000158 12 C 0.012196 -0.002053 0.000962 -0.003182 0.004621 -0.000209 13 H 0.014648 -0.000933 0.000223 -0.000344 0.000890 -0.000060 14 H -0.000933 0.002646 0.001904 -0.000615 0.001773 0.000020 15 H 0.000223 0.001904 0.002775 -0.000443 0.000720 -0.000016 16 O -0.000344 -0.000615 -0.000443 0.085219 -0.041890 -0.000066 17 O 0.000890 0.001773 0.000720 -0.041890 0.580028 0.000092 18 H -0.000060 0.000020 -0.000016 -0.000066 0.000092 -0.000060 19 O -0.000154 -0.000215 0.000061 0.002520 -0.003052 0.000623 20 O -0.000452 0.000139 0.000072 -0.000361 0.000420 -0.000243 19 20 1 C -0.002027 0.000114 2 H -0.000126 -0.000040 3 H 0.000265 0.000012 4 H 0.000058 -0.000026 5 C -0.004548 0.000760 6 H -0.001709 0.000255 7 C -0.019346 0.003520 8 H -0.000825 -0.000050 9 C 0.007530 -0.001370 10 H -0.003699 0.000631 11 H 0.005168 -0.000845 12 C 0.000027 0.000898 13 H -0.000154 -0.000452 14 H -0.000215 0.000139 15 H 0.000061 0.000072 16 O 0.002520 -0.000361 17 O -0.003052 0.000420 18 H 0.000623 -0.000243 19 O 0.050767 -0.002402 20 O -0.002402 0.001546 Mulliken charges and spin densities: 1 2 1 C -1.109581 -0.000471 2 H 0.290756 0.000367 3 H 0.271706 -0.000033 4 H 0.243135 0.000565 5 C 0.518243 0.027213 6 H 0.374824 -0.001936 7 C 0.503228 -0.026181 8 H 0.288135 0.004416 9 C -0.249194 0.589715 10 H 0.455905 -0.133367 11 H 0.336739 0.000745 12 C -1.004941 0.008187 13 H 0.292029 0.022939 14 H 0.218180 0.002152 15 H 0.267572 0.005935 16 O -0.513909 0.056559 17 O -0.513723 0.411475 18 H 0.135047 0.000224 19 O -0.527007 0.028917 20 O -0.277144 0.002578 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.303983 0.000428 5 C 0.893067 0.025277 7 C 0.791364 -0.021765 9 C 0.087544 0.590460 12 C -0.227160 0.039213 16 O -0.513909 0.056559 17 O -0.057818 0.278108 19 O -0.527007 0.028917 20 O -0.142097 0.002802 Electronic spatial extent (au): = 1293.6465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4411 Y= -1.0162 Z= -1.0098 Tot= 2.8305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2728 YY= -53.1993 ZZ= -52.8119 XY= -3.9339 XZ= 4.8170 YZ= 3.4781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5115 YY= 1.5621 ZZ= 1.9494 XY= -3.9339 XZ= 4.8170 YZ= 3.4781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2226 YYY= -3.8153 ZZZ= -2.6749 XYY= -6.3529 XXY= -18.1435 XXZ= -11.7983 XZZ= -5.3815 YZZ= -2.8365 YYZ= -2.9349 XYZ= -5.5245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.5996 YYYY= -598.7901 ZZZZ= -161.4996 XXXY= 34.2773 XXXZ= 40.0626 YYYX= 21.5120 YYYZ= 10.4263 ZZZX= 1.4590 ZZZY= 7.7130 XXYY= -229.1799 XXZZ= -163.4586 YYZZ= -123.5338 XXYZ= 19.9295 YYXZ= 5.3103 ZZXY= 10.0045 N-N= 5.146151530886D+02 E-N=-2.196314041820D+03 KE= 4.949790608400D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00058 0.64883 0.23152 0.21643 2 H(1) -0.00013 -0.58808 -0.20984 -0.19616 3 H(1) -0.00006 -0.28197 -0.10061 -0.09406 4 H(1) 0.00074 3.28677 1.17280 1.09635 5 C(13) -0.00183 -2.05989 -0.73502 -0.68711 6 H(1) -0.00041 -1.82420 -0.65092 -0.60849 7 C(13) 0.01356 15.24763 5.44073 5.08606 8 H(1) 0.00119 5.30852 1.89421 1.77073 9 C(13) 0.07122 80.06675 28.56981 26.70739 10 H(1) -0.02318 -103.60226 -36.96786 -34.55799 11 H(1) -0.00493 -22.02678 -7.85970 -7.34734 12 C(13) -0.00669 -7.52299 -2.68439 -2.50940 13 H(1) 0.01816 81.15101 28.95670 27.06906 14 H(1) 0.00206 9.20999 3.28635 3.07212 15 H(1) 0.00363 16.24429 5.79637 5.41851 16 O(17) 0.02496 -15.13149 -5.39929 -5.04732 17 O(17) 0.03467 -21.01904 -7.50012 -7.01120 18 H(1) -0.00007 -0.30432 -0.10859 -0.10151 19 O(17) 0.03063 -18.56498 -6.62445 -6.19261 20 O(17) 0.00024 -0.14427 -0.05148 -0.04812 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003284 0.003906 -0.000622 2 Atom -0.002762 0.004040 -0.001278 3 Atom -0.001854 0.004387 -0.002533 4 Atom -0.001181 0.004091 -0.002909 5 Atom 0.040117 -0.014431 -0.025685 6 Atom -0.002948 0.002985 -0.000038 7 Atom 0.001502 -0.003092 0.001590 8 Atom -0.002020 -0.003846 0.005866 9 Atom 0.586242 -0.248360 -0.337882 10 Atom 0.216803 -0.110230 -0.106573 11 Atom -0.004831 -0.034167 0.038997 12 Atom 0.024802 -0.007591 -0.017211 13 Atom 0.008055 -0.001267 -0.006788 14 Atom -0.002151 0.009011 -0.006860 15 Atom -0.003638 0.000908 0.002730 16 Atom 0.278136 -0.054429 -0.223707 17 Atom 1.815256 -0.885396 -0.929860 18 Atom 0.001861 -0.000301 -0.001560 19 Atom -0.053643 0.133652 -0.080009 20 Atom 0.011173 -0.007121 -0.004052 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002593 0.004298 -0.004847 2 Atom -0.001926 0.000954 -0.006520 3 Atom -0.000270 -0.000056 -0.001867 4 Atom -0.002891 0.000198 -0.001530 5 Atom -0.005115 -0.010755 0.007600 6 Atom 0.000450 -0.000222 0.006793 7 Atom -0.004874 0.011564 0.004353 8 Atom 0.002837 0.003915 0.006705 9 Atom 0.296395 0.012320 0.005317 10 Atom 0.015060 -0.039883 0.005139 11 Atom 0.013266 -0.007063 -0.019580 12 Atom -0.015818 0.007183 -0.005190 13 Atom -0.002796 0.002869 -0.002032 14 Atom -0.006988 -0.001613 0.003039 15 Atom -0.003902 0.004321 -0.009243 16 Atom -0.228086 -0.004824 -0.025926 17 Atom -0.440920 -0.159453 0.028633 18 Atom 0.002254 0.001620 0.001422 19 Atom 0.055974 0.000230 0.031867 20 Atom 0.015641 -0.004654 0.001266 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.878 -0.313 -0.293 0.7597 -0.1089 -0.6411 1 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 0.5414 0.6521 0.5308 Bcc 0.0087 1.172 0.418 0.391 -0.3602 0.7503 -0.5543 Baa -0.0057 -3.036 -1.083 -1.013 0.1077 0.5680 0.8159 2 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.9775 0.0890 -0.1910 Bcc 0.0088 4.703 1.678 1.569 -0.1811 0.8182 -0.5457 Baa -0.0030 -1.610 -0.574 -0.537 0.1035 0.2468 0.9635 3 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 0.9939 0.0103 -0.1095 Bcc 0.0049 2.597 0.927 0.866 -0.0370 0.9690 -0.2442 Baa -0.0034 -1.797 -0.641 -0.600 0.3297 0.3107 0.8915 4 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.8600 0.2907 -0.4194 Bcc 0.0056 3.001 1.071 1.001 -0.3895 0.9050 -0.1713 Baa -0.0303 -4.069 -1.452 -1.357 0.1099 -0.3998 0.9100 5 C(13) Bbb -0.0122 -1.637 -0.584 -0.546 0.1670 0.9100 0.3796 Bcc 0.0425 5.706 2.036 1.903 0.9798 -0.1103 -0.1668 Baa -0.0056 -2.969 -1.059 -0.990 0.1715 -0.6184 0.7669 6 H(1) Bbb -0.0029 -1.533 -0.547 -0.511 0.9850 0.0929 -0.1453 Bcc 0.0084 4.501 1.606 1.502 0.0187 0.7804 0.6250 Baa -0.0139 -1.871 -0.668 -0.624 0.6118 0.5155 -0.6000 7 C(13) Bbb 0.0008 0.111 0.040 0.037 -0.3477 0.8566 0.3814 Bcc 0.0131 1.760 0.628 0.587 0.7105 -0.0248 0.7033 Baa -0.0074 -3.953 -1.410 -1.318 -0.1824 0.8982 -0.3999 8 H(1) Bbb -0.0036 -1.938 -0.692 -0.646 0.9210 0.0137 -0.3893 Bcc 0.0110 5.891 2.102 1.965 0.3442 0.4394 0.8298 Baa -0.3432 -46.060 -16.435 -15.364 -0.2914 0.9242 -0.2468 9 C(13) Bbb -0.3377 -45.319 -16.171 -15.117 -0.0871 0.2313 0.9690 Bcc 0.6810 91.379 32.606 30.481 0.9526 0.3039 0.0131 Baa -0.1181 -62.987 -22.475 -21.010 0.1160 -0.6917 0.7128 10 H(1) Bbb -0.1042 -55.605 -19.841 -18.548 0.0520 0.7209 0.6911 Bcc 0.2223 118.591 42.316 39.558 0.9919 0.0431 -0.1196 Baa -0.0425 -22.668 -8.088 -7.561 -0.2921 0.9354 0.1994 11 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 0.9352 0.2358 0.2642 Bcc 0.0460 24.525 8.751 8.181 -0.2001 -0.2637 0.9436 Baa -0.0195 -2.614 -0.933 -0.872 -0.0110 0.3877 0.9217 12 C(13) Bbb -0.0133 -1.778 -0.635 -0.593 0.4151 0.8404 -0.3485 Bcc 0.0327 4.392 1.567 1.465 0.9097 -0.3788 0.1702 Baa -0.0077 -4.109 -1.466 -1.371 -0.1311 0.2463 0.9603 13 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.3195 0.9275 -0.1942 Bcc 0.0095 5.072 1.810 1.692 0.9385 -0.2813 0.2003 Baa -0.0075 -3.983 -1.421 -1.329 0.1358 -0.1237 0.9830 14 H(1) Bbb -0.0055 -2.937 -1.048 -0.980 0.8934 0.4442 -0.0675 Bcc 0.0130 6.920 2.469 2.308 -0.4283 0.8873 0.1708 Baa -0.0075 -3.985 -1.422 -1.329 -0.0054 0.7398 0.6728 15 H(1) Bbb -0.0057 -3.019 -1.077 -1.007 0.9447 0.2245 -0.2393 Bcc 0.0131 7.004 2.499 2.336 0.3280 -0.6343 0.7001 Baa -0.2339 16.923 6.039 5.645 0.1580 0.3350 0.9289 16 O(17) Bbb -0.1603 11.601 4.140 3.870 0.4255 0.8258 -0.3702 Bcc 0.3942 -28.525 -10.178 -9.515 0.8911 -0.4537 0.0121 Baa -0.9562 69.188 24.688 23.078 0.1440 0.9721 -0.1853 17 O(17) Bbb -0.9385 67.912 24.233 22.653 0.0847 0.1744 0.9810 Bcc 1.8947 -137.100 -48.921 -45.732 0.9859 -0.1570 -0.0572 Baa -0.0025 -1.331 -0.475 -0.444 -0.0679 -0.4926 0.8676 18 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 -0.6217 0.7011 0.3493 Bcc 0.0041 2.180 0.778 0.727 0.7803 0.5156 0.3539 Baa -0.0877 6.344 2.264 2.116 0.3573 -0.2210 0.9075 19 O(17) Bbb -0.0655 4.739 1.691 1.581 0.8973 -0.1883 -0.3992 Bcc 0.1532 -11.084 -3.955 -3.697 0.2591 0.9569 0.1310 Baa -0.0170 1.231 0.439 0.411 -0.5010 0.8253 -0.2605 20 O(17) Bbb -0.0036 0.261 0.093 0.087 -0.0111 0.2948 0.9555 Bcc 0.0206 -1.492 -0.532 -0.498 0.8654 0.4816 -0.1385 --------------------------------------------------------------------------------- 1\1\GINC-NODE216\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.490970275,-1.5436145583,0.7258266853\H,1.3927038165,-0 .9513731615,1.6320726333\H,0.9060764945,-2.453702901,0.8408976895\H,2. 5393230864,-1.8092174085,0.5990301079\C,1.0197786218,-0.7825147069,-0. 4983416766\H,1.0750825778,-1.420623828,-1.3807069024\C,-0.4234314263,- 0.2167945801,-0.3885283353\H,-0.741384324,0.0692650552,-1.395625373\C, -0.4968249654,0.9805854769,0.5265659942\H,0.7980051551,1.3205173157,0. 517824542\H,-0.6515169316,0.7012951485,1.5665911121\C,-1.2726767632,2. 1782640107,0.061200382\H,-2.3368601107,1.9312784588,0.0042288836\H,-1. 156722767,3.0189132798,0.7432533171\H,-0.949615861,2.4940725708,-0.931 5000037\O,1.8467523666,0.3177750883,-0.8394663665\O,1.9491504903,1.163 0480324,0.2595059735\H,-2.9301250863,-1.3862708173,-0.6859804967\O,-1. 2159551037,-1.3098803859,0.056717683\O,-2.577671545,-0.8892290897,0.05 92511508\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8156116\S2=0.7586 09\S2-1=0.\S2A=0.750042\RMSD=4.588e-09\RMSF=1.251e-05\Dipole=-0.960158 7,-0.4168669,-0.3800111\Quadrupole=-2.4273779,1.1279063,1.2994716,-2.9 059507,3.6259591,2.6796578\PG=C01 [X(C5H11O4)]\\@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 6 days 0 hours 56 minutes 34.4 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 05:08:19 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.490970275,-1.5436145583,0.7258266853 H,0,1.3927038165,-0.9513731615,1.6320726333 H,0,0.9060764945,-2.453702901,0.8408976895 H,0,2.5393230864,-1.8092174085,0.5990301079 C,0,1.0197786218,-0.7825147069,-0.4983416766 H,0,1.0750825778,-1.420623828,-1.3807069024 C,0,-0.4234314263,-0.2167945801,-0.3885283353 H,0,-0.741384324,0.0692650552,-1.395625373 C,0,-0.4968249654,0.9805854769,0.5265659942 H,0,0.7980051551,1.3205173157,0.517824542 H,0,-0.6515169316,0.7012951485,1.5665911121 C,0,-1.2726767632,2.1782640107,0.061200382 H,0,-2.3368601107,1.9312784588,0.0042288836 H,0,-1.156722767,3.0189132798,0.7432533171 H,0,-0.949615861,2.4940725708,-0.9315000037 O,0,1.8467523666,0.3177750883,-0.8394663665 O,0,1.9491504903,1.1630480324,0.2595059735 H,0,-2.9301250863,-1.3862708173,-0.6859804967 O,0,-1.2159551037,-1.3098803859,0.056717683 O,0,-2.577671545,-0.8892290897,0.0592511508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0879 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0889 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5165 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.554 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4181 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0942 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5088 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4217 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.501 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1902 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.094 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0907 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3902 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9626 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4252 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.6009 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4817 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.8045 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.0186 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7652 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.1206 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.1071 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.4694 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 113.7279 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.5024 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 103.2879 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.0293 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.458 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.1437 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 105.0666 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.6717 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 109.1043 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.1479 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 112.5186 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 118.0561 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.3239 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.8053 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.5203 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.1082 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 108.0929 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.8254 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.3651 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.9388 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 100.4145 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 107.8331 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 101.3062 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -176.6798 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -54.1397 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 67.9619 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -56.0948 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 66.4453 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -171.4531 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 63.3162 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -174.1437 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -52.0421 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -165.4003 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 74.0045 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -49.2986 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -41.9937 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -162.5889 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 74.108 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 68.3908 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -52.2043 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -175.5074 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -55.8213 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -175.1393 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) 70.8369 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -87.4405 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 134.3434 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 153.2548 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) 15.0387 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) 31.1923 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -107.0238 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) -174.6947 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -59.7316 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) 62.6478 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 67.1214 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -173.0885 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -52.0737 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -69.9602 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 49.8299 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 170.8448 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) -52.0387 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) 108.6561 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490970 -1.543615 0.725827 2 1 0 1.392704 -0.951373 1.632073 3 1 0 0.906076 -2.453703 0.840898 4 1 0 2.539323 -1.809217 0.599030 5 6 0 1.019779 -0.782515 -0.498342 6 1 0 1.075083 -1.420624 -1.380707 7 6 0 -0.423431 -0.216795 -0.388528 8 1 0 -0.741384 0.069265 -1.395625 9 6 0 -0.496825 0.980585 0.526566 10 1 0 0.798005 1.320517 0.517825 11 1 0 -0.651517 0.701295 1.566591 12 6 0 -1.272677 2.178264 0.061200 13 1 0 -2.336860 1.931278 0.004229 14 1 0 -1.156723 3.018913 0.743253 15 1 0 -0.949616 2.494073 -0.931500 16 8 0 1.846752 0.317775 -0.839466 17 8 0 1.949150 1.163048 0.259506 18 1 0 -2.930125 -1.386271 -0.685980 19 8 0 -1.215955 -1.309880 0.056718 20 8 0 -2.577672 -0.889229 0.059251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087055 0.000000 3 H 1.087935 1.766284 0.000000 4 H 1.088883 1.765732 1.772387 0.000000 5 C 1.516536 2.169390 2.144612 2.137138 0.000000 6 H 2.150715 3.065603 2.455879 2.492863 1.090326 7 C 2.582087 2.814388 2.877992 3.505566 1.554012 8 H 3.476399 3.842264 3.752536 4.274387 2.152288 9 C 3.219102 2.919748 3.723073 4.123887 2.541465 10 H 2.954102 2.599366 3.789564 3.582460 2.346172 11 H 3.215083 2.629532 3.592595 4.173764 3.042839 12 C 4.683146 4.400741 5.177838 5.542618 3.786113 13 H 5.219949 4.986903 5.517673 6.174323 4.345604 14 H 5.275153 4.801328 5.849291 6.082138 4.552974 15 H 5.000611 4.891775 5.573641 5.747480 3.847358 16 O 2.457945 2.815209 3.374846 2.659516 1.418058 17 O 2.784494 2.581540 3.808793 3.049253 2.285450 18 H 4.643710 4.924364 4.264647 5.634270 4.000184 19 O 2.798175 3.068448 2.535012 3.826951 2.363199 20 O 4.174493 4.271008 3.898083 5.226985 3.641970 6 7 8 9 10 6 H 0.000000 7 C 2.163138 0.000000 8 H 2.349371 1.094152 0.000000 9 C 3.445924 1.508809 2.141293 0.000000 10 H 3.345900 2.162570 2.756201 1.338736 0.000000 11 H 4.021225 2.171959 3.030225 1.087927 1.893267 12 C 4.532446 2.580655 2.617726 1.500981 2.287348 13 H 4.979423 2.903392 2.823514 2.135973 3.234840 14 H 5.403855 3.505489 3.667115 2.153416 2.599294 15 H 4.430128 2.814336 2.477592 2.149795 2.555769 16 O 1.977485 2.375467 2.658857 2.792439 1.986857 17 O 3.182712 2.820117 3.342873 2.467268 1.190236 18 H 4.065158 2.782025 2.722640 3.604612 4.761807 19 O 2.706900 1.421680 2.058291 2.446250 3.344794 20 O 3.962130 2.300744 2.531270 2.836285 4.060599 11 12 13 14 15 11 H 0.000000 12 C 2.198517 0.000000 13 H 2.606572 1.093953 0.000000 14 H 2.510871 1.088730 1.766870 0.000000 15 H 3.089235 1.090668 1.765438 1.767244 0.000000 16 O 3.489635 3.742119 4.562656 4.338434 3.544632 17 O 2.947059 3.383808 4.361792 3.650301 3.404845 18 H 3.824142 4.001415 3.440129 4.959164 4.363458 19 O 2.577428 3.488608 3.429912 4.383297 3.939235 20 O 2.917518 3.333546 2.831304 4.214325 3.883154 16 17 18 19 20 16 O 0.000000 17 O 1.390220 0.000000 18 H 5.074041 5.585723 0.000000 19 O 3.582260 4.021740 1.869710 0.000000 20 O 4.673337 4.974340 0.962624 1.425211 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 6 0 1.460804 -1.563639 0.727471 2 1 0 1.358010 -0.978331 1.637710 3 1 0 0.861689 -2.466401 0.825878 4 1 0 2.507034 -1.842829 0.612919 5 6 0 1.017649 -0.784881 -0.496062 6 1 0 1.076511 -1.415661 -1.383452 7 6 0 -0.418928 -0.199896 -0.401238 8 1 0 -0.718579 0.099756 -1.409992 9 6 0 -0.488529 0.990034 0.523816 10 1 0 0.810917 1.311747 0.536379 11 1 0 -0.661800 0.703512 1.558933 12 6 0 -1.240919 2.202708 0.058763 13 1 0 -2.307536 1.971275 -0.015408 14 1 0 -1.122895 3.035407 0.750150 15 1 0 -0.899471 2.522940 -0.926337 16 8 0 1.864650 0.306698 -0.815332 17 8 0 1.963289 1.140423 0.292768 18 1 0 -2.937252 -1.331174 -0.744637 19 8 0 -1.232858 -1.285704 0.022689 20 8 0 -2.588467 -0.845942 0.010044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0992196 1.3342139 0.9328829 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 514.6273820796 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 = 514.6151530886 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.33D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts52.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 = 0.7586 S= 0.5043 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) = -497.815611580 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7586 S= 0.5043 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7586, 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 0.72084192D+02 **** Warning!!: The largest beta MO coefficient is 0.65283399D+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= 8.99D+01 3.11D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D+01 4.22D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 1.06D+00 1.47D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.44D-02 1.34D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.42D-04 1.40D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.04D-06 1.47D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 4.26D-08 1.57D-05. 50 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.39D-10 1.55D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.79D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.65D-14 2.03D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 483 with 63 vectors. Isotropic polarizability for W= 0.000000 89.04 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 -- -19.32995 -19.32451 -19.32328 -19.30979 -10.35823 Alpha occ. eigenvalues -- -10.35787 -10.31394 -10.28871 -10.27976 -1.25411 Alpha occ. eigenvalues -- -1.24858 -1.03964 -0.99503 -0.90669 -0.85297 Alpha occ. eigenvalues -- -0.79403 -0.72296 -0.69725 -0.63784 -0.61692 Alpha occ. eigenvalues -- -0.60219 -0.58435 -0.57096 -0.53916 -0.52934 Alpha occ. eigenvalues -- -0.50956 -0.50396 -0.48845 -0.47117 -0.46327 Alpha occ. eigenvalues -- -0.45606 -0.43556 -0.42103 -0.40618 -0.37222 Alpha occ. eigenvalues -- -0.35207 -0.30893 Alpha virt. eigenvalues -- 0.02518 0.03508 0.03798 0.04163 0.05312 Alpha virt. eigenvalues -- 0.05595 0.05791 0.05979 0.07250 0.07871 Alpha virt. eigenvalues -- 0.08252 0.08982 0.09736 0.09867 0.11198 Alpha virt. eigenvalues -- 0.11640 0.12010 0.12382 0.12939 0.13241 Alpha virt. eigenvalues -- 0.13452 0.14235 0.14437 0.14691 0.15075 Alpha virt. eigenvalues -- 0.15354 0.15725 0.16072 0.17280 0.17934 Alpha virt. eigenvalues -- 0.18381 0.19150 0.19203 0.20142 0.20658 Alpha virt. eigenvalues -- 0.21126 0.21860 0.21985 0.22442 0.23346 Alpha virt. eigenvalues -- 0.23614 0.24339 0.24644 0.25224 0.25582 Alpha virt. eigenvalues -- 0.26262 0.26765 0.27399 0.27896 0.28270 Alpha virt. eigenvalues -- 0.28843 0.29353 0.29879 0.30179 0.30565 Alpha virt. eigenvalues -- 0.31311 0.31609 0.32174 0.32581 0.33526 Alpha virt. eigenvalues -- 0.33839 0.34309 0.34730 0.35159 0.35874 Alpha virt. eigenvalues -- 0.36323 0.37233 0.37788 0.38150 0.38353 Alpha virt. eigenvalues -- 0.39182 0.39507 0.39888 0.40095 0.40859 Alpha virt. eigenvalues -- 0.41236 0.41591 0.41971 0.42248 0.42968 Alpha virt. eigenvalues -- 0.43162 0.43371 0.44027 0.44553 0.44836 Alpha virt. eigenvalues -- 0.45530 0.46513 0.47274 0.47504 0.47819 Alpha virt. eigenvalues -- 0.48209 0.48759 0.48920 0.49592 0.50019 Alpha virt. eigenvalues -- 0.51122 0.51522 0.52250 0.52594 0.52917 Alpha virt. eigenvalues -- 0.53494 0.54556 0.55134 0.55373 0.55796 Alpha virt. eigenvalues -- 0.56382 0.56754 0.57489 0.57889 0.58243 Alpha virt. eigenvalues -- 0.58659 0.59165 0.60041 0.60507 0.61144 Alpha virt. eigenvalues -- 0.61831 0.62476 0.63842 0.64158 0.65147 Alpha virt. eigenvalues -- 0.66185 0.66318 0.66648 0.67760 0.69691 Alpha virt. eigenvalues -- 0.70362 0.71463 0.72266 0.73414 0.73550 Alpha virt. eigenvalues -- 0.74100 0.75646 0.76433 0.76661 0.77340 Alpha virt. eigenvalues -- 0.77988 0.78581 0.79989 0.80284 0.80689 Alpha virt. eigenvalues -- 0.81385 0.81826 0.82601 0.82948 0.83638 Alpha virt. eigenvalues -- 0.84227 0.84505 0.85886 0.86344 0.86697 Alpha virt. eigenvalues -- 0.87615 0.88274 0.88972 0.89403 0.90349 Alpha virt. eigenvalues -- 0.90695 0.91167 0.91602 0.92610 0.92920 Alpha virt. eigenvalues -- 0.93507 0.94075 0.94915 0.95521 0.96472 Alpha virt. eigenvalues -- 0.96659 0.97419 0.98044 0.98988 0.99717 Alpha virt. eigenvalues -- 1.00162 1.00706 1.01080 1.01447 1.02173 Alpha virt. eigenvalues -- 1.02873 1.03198 1.04170 1.05065 1.05216 Alpha virt. eigenvalues -- 1.05802 1.06612 1.06999 1.07668 1.08045 Alpha virt. eigenvalues -- 1.10042 1.10340 1.10641 1.11711 1.12626 Alpha virt. eigenvalues -- 1.12849 1.12989 1.14431 1.15196 1.15903 Alpha virt. eigenvalues -- 1.16866 1.17565 1.18033 1.18929 1.19261 Alpha virt. eigenvalues -- 1.20228 1.20797 1.21782 1.22811 1.23160 Alpha virt. eigenvalues -- 1.23699 1.24418 1.25240 1.26217 1.26519 Alpha virt. eigenvalues -- 1.27242 1.27867 1.29071 1.30014 1.30843 Alpha virt. eigenvalues -- 1.31747 1.32270 1.33894 1.34853 1.35123 Alpha virt. eigenvalues -- 1.35280 1.36245 1.37634 1.38101 1.38564 Alpha virt. eigenvalues -- 1.39553 1.41059 1.41589 1.42995 1.43613 Alpha virt. eigenvalues -- 1.44807 1.45003 1.46631 1.47075 1.47618 Alpha virt. eigenvalues -- 1.48095 1.49008 1.50115 1.50742 1.50949 Alpha virt. eigenvalues -- 1.52494 1.52863 1.53679 1.54181 1.55172 Alpha virt. eigenvalues -- 1.55600 1.56832 1.58042 1.58316 1.59038 Alpha virt. eigenvalues -- 1.59428 1.59887 1.60835 1.61461 1.62001 Alpha virt. eigenvalues -- 1.62812 1.63930 1.64320 1.65445 1.65818 Alpha virt. eigenvalues -- 1.66454 1.67053 1.67777 1.68652 1.69641 Alpha virt. eigenvalues -- 1.70025 1.70761 1.71556 1.72959 1.73380 Alpha virt. eigenvalues -- 1.74993 1.75654 1.76413 1.77125 1.77525 Alpha virt. eigenvalues -- 1.78740 1.79714 1.80085 1.81542 1.81814 Alpha virt. eigenvalues -- 1.83265 1.83682 1.84152 1.85448 1.85835 Alpha virt. eigenvalues -- 1.86660 1.87464 1.88556 1.89111 1.91394 Alpha virt. eigenvalues -- 1.92603 1.92824 1.93110 1.95509 1.95925 Alpha virt. eigenvalues -- 1.96412 1.96672 1.98440 1.99510 2.00113 Alpha virt. eigenvalues -- 2.01024 2.03035 2.05528 2.06162 2.06738 Alpha virt. eigenvalues -- 2.08849 2.09521 2.10296 2.11353 2.12356 Alpha virt. eigenvalues -- 2.13599 2.14114 2.15303 2.16982 2.17900 Alpha virt. eigenvalues -- 2.18357 2.19367 2.21289 2.21776 2.23314 Alpha virt. eigenvalues -- 2.24269 2.24796 2.25651 2.27014 2.27593 Alpha virt. eigenvalues -- 2.28545 2.29768 2.31751 2.32350 2.33202 Alpha virt. eigenvalues -- 2.34535 2.35458 2.37124 2.38173 2.39793 Alpha virt. eigenvalues -- 2.40622 2.41376 2.42675 2.43309 2.44207 Alpha virt. eigenvalues -- 2.47231 2.48684 2.50552 2.51371 2.54932 Alpha virt. eigenvalues -- 2.56115 2.56922 2.59001 2.60117 2.60902 Alpha virt. eigenvalues -- 2.62463 2.65555 2.67368 2.68167 2.71392 Alpha virt. eigenvalues -- 2.73082 2.73174 2.74195 2.76809 2.77984 Alpha virt. eigenvalues -- 2.78467 2.81540 2.83529 2.85035 2.87750 Alpha virt. eigenvalues -- 2.89085 2.90569 2.91242 2.91749 2.94019 Alpha virt. eigenvalues -- 2.95230 2.96443 2.98580 3.00273 3.03831 Alpha virt. eigenvalues -- 3.05469 3.08149 3.09249 3.11757 3.12567 Alpha virt. eigenvalues -- 3.16250 3.16365 3.19122 3.20289 3.23133 Alpha virt. eigenvalues -- 3.23947 3.25695 3.27008 3.29523 3.29930 Alpha virt. eigenvalues -- 3.31542 3.33096 3.36643 3.36809 3.38239 Alpha virt. eigenvalues -- 3.38709 3.41276 3.42310 3.43411 3.43796 Alpha virt. eigenvalues -- 3.44854 3.45988 3.47456 3.49232 3.49889 Alpha virt. eigenvalues -- 3.50625 3.51665 3.53829 3.55612 3.56334 Alpha virt. eigenvalues -- 3.56789 3.58223 3.59780 3.60751 3.62834 Alpha virt. eigenvalues -- 3.63759 3.65324 3.67656 3.68478 3.69228 Alpha virt. eigenvalues -- 3.70698 3.71991 3.72103 3.73523 3.75301 Alpha virt. eigenvalues -- 3.76456 3.76635 3.78006 3.79133 3.80564 Alpha virt. eigenvalues -- 3.83784 3.85342 3.85458 3.86603 3.87778 Alpha virt. eigenvalues -- 3.90022 3.91974 3.93250 3.94220 3.94946 Alpha virt. eigenvalues -- 3.97116 3.97234 3.98771 4.00933 4.02483 Alpha virt. eigenvalues -- 4.03421 4.04588 4.06789 4.07141 4.08040 Alpha virt. eigenvalues -- 4.09117 4.10649 4.11047 4.11375 4.12768 Alpha virt. eigenvalues -- 4.14271 4.15769 4.17175 4.18839 4.21630 Alpha virt. eigenvalues -- 4.22494 4.23296 4.24058 4.25681 4.27122 Alpha virt. eigenvalues -- 4.28281 4.31217 4.32049 4.34424 4.36554 Alpha virt. eigenvalues -- 4.39002 4.39136 4.40911 4.41708 4.43776 Alpha virt. eigenvalues -- 4.45117 4.45779 4.47113 4.49927 4.51190 Alpha virt. eigenvalues -- 4.51719 4.52662 4.53374 4.55709 4.57128 Alpha virt. eigenvalues -- 4.58477 4.60306 4.61435 4.61987 4.62506 Alpha virt. eigenvalues -- 4.63494 4.65349 4.69584 4.70331 4.70951 Alpha virt. eigenvalues -- 4.72209 4.74559 4.76247 4.79677 4.80795 Alpha virt. eigenvalues -- 4.81942 4.84241 4.87341 4.88529 4.90281 Alpha virt. eigenvalues -- 4.90945 4.93231 4.93616 4.96049 4.97145 Alpha virt. eigenvalues -- 4.98605 5.00625 5.03977 5.04180 5.05581 Alpha virt. eigenvalues -- 5.07192 5.08016 5.09147 5.10856 5.12343 Alpha virt. eigenvalues -- 5.13988 5.15789 5.16222 5.18013 5.19221 Alpha virt. eigenvalues -- 5.20456 5.22667 5.24271 5.25712 5.27238 Alpha virt. eigenvalues -- 5.30002 5.31228 5.32826 5.34018 5.36446 Alpha virt. eigenvalues -- 5.38521 5.40210 5.41562 5.43010 5.48505 Alpha virt. eigenvalues -- 5.49981 5.50367 5.53487 5.58139 5.59455 Alpha virt. eigenvalues -- 5.63070 5.64854 5.67423 5.69419 5.70104 Alpha virt. eigenvalues -- 5.74166 5.78132 5.82237 5.85021 5.87560 Alpha virt. eigenvalues -- 5.89946 5.94018 5.94883 5.97310 5.99870 Alpha virt. eigenvalues -- 6.01125 6.04694 6.08295 6.14052 6.16110 Alpha virt. eigenvalues -- 6.23291 6.27636 6.28914 6.31476 6.36628 Alpha virt. eigenvalues -- 6.39896 6.44054 6.45828 6.48074 6.49582 Alpha virt. eigenvalues -- 6.51338 6.55900 6.56182 6.59553 6.61833 Alpha virt. eigenvalues -- 6.64196 6.64837 6.69208 6.70837 6.72251 Alpha virt. eigenvalues -- 6.73340 6.76228 6.80742 6.82009 6.89589 Alpha virt. eigenvalues -- 6.91694 6.92563 6.96261 6.99685 7.00526 Alpha virt. eigenvalues -- 7.03460 7.03661 7.05379 7.08763 7.09711 Alpha virt. eigenvalues -- 7.12476 7.13439 7.17751 7.21823 7.22697 Alpha virt. eigenvalues -- 7.26912 7.33422 7.37149 7.44855 7.46688 Alpha virt. eigenvalues -- 7.56076 7.58649 7.63889 7.73959 7.81018 Alpha virt. eigenvalues -- 7.84532 8.00030 8.05066 8.24663 8.36972 Alpha virt. eigenvalues -- 8.43719 14.25767 15.00064 15.42975 15.68001 Alpha virt. eigenvalues -- 17.28978 17.51670 18.06972 18.67578 19.01698 Beta occ. eigenvalues -- -19.32899 -19.32449 -19.32159 -19.29877 -10.35811 Beta occ. eigenvalues -- -10.35781 -10.30665 -10.28882 -10.27971 -1.25188 Beta occ. eigenvalues -- -1.23651 -1.03725 -0.97667 -0.89420 -0.84845 Beta occ. eigenvalues -- -0.79189 -0.71346 -0.68748 -0.63502 -0.60429 Beta occ. eigenvalues -- -0.59841 -0.57861 -0.56120 -0.53416 -0.51557 Beta occ. eigenvalues -- -0.50150 -0.49498 -0.48618 -0.46916 -0.45933 Beta occ. eigenvalues -- -0.44245 -0.42706 -0.40717 -0.39917 -0.36836 Beta occ. eigenvalues -- -0.33450 Beta virt. eigenvalues -- -0.04810 0.02567 0.03595 0.03852 0.04198 Beta virt. eigenvalues -- 0.05398 0.05653 0.05860 0.06087 0.07298 Beta virt. eigenvalues -- 0.07982 0.08352 0.09132 0.09837 0.09898 Beta virt. eigenvalues -- 0.11288 0.11711 0.12078 0.12498 0.13064 Beta virt. eigenvalues -- 0.13309 0.13736 0.14342 0.14526 0.14799 Beta virt. eigenvalues -- 0.15148 0.15444 0.15910 0.16170 0.17426 Beta virt. eigenvalues -- 0.18013 0.18454 0.19300 0.19345 0.20299 Beta virt. eigenvalues -- 0.20716 0.21203 0.22044 0.22260 0.22641 Beta virt. eigenvalues -- 0.23490 0.23766 0.24435 0.24755 0.25401 Beta virt. eigenvalues -- 0.25811 0.26360 0.26837 0.27516 0.28031 Beta virt. eigenvalues -- 0.28626 0.29042 0.29434 0.30039 0.30320 Beta virt. eigenvalues -- 0.30627 0.31455 0.31726 0.32294 0.32773 Beta virt. eigenvalues -- 0.33614 0.34027 0.34476 0.34818 0.35338 Beta virt. eigenvalues -- 0.35993 0.36420 0.37322 0.37948 0.38348 Beta virt. eigenvalues -- 0.38628 0.39369 0.39573 0.40016 0.40242 Beta virt. eigenvalues -- 0.40921 0.41389 0.41684 0.42088 0.42420 Beta virt. eigenvalues -- 0.43216 0.43421 0.43578 0.44143 0.44721 Beta virt. eigenvalues -- 0.44885 0.45718 0.46589 0.47358 0.47618 Beta virt. eigenvalues -- 0.47875 0.48333 0.48899 0.49057 0.49889 Beta virt. eigenvalues -- 0.50130 0.51198 0.51618 0.52318 0.52774 Beta virt. eigenvalues -- 0.53193 0.53613 0.54691 0.55224 0.55559 Beta virt. eigenvalues -- 0.56050 0.56510 0.56996 0.57538 0.58094 Beta virt. eigenvalues -- 0.58300 0.58707 0.59299 0.60186 0.60714 Beta virt. eigenvalues -- 0.61280 0.61936 0.62601 0.64031 0.64343 Beta virt. eigenvalues -- 0.65223 0.66290 0.66369 0.66753 0.67847 Beta virt. eigenvalues -- 0.69901 0.70445 0.71545 0.72379 0.73498 Beta virt. eigenvalues -- 0.73635 0.74171 0.75675 0.76492 0.76790 Beta virt. eigenvalues -- 0.77430 0.78118 0.78661 0.80068 0.80344 Beta virt. eigenvalues -- 0.80739 0.81502 0.81891 0.82731 0.83017 Beta virt. eigenvalues -- 0.83704 0.84321 0.84653 0.86043 0.86448 Beta virt. eigenvalues -- 0.86758 0.87718 0.88445 0.89068 0.89531 Beta virt. eigenvalues -- 0.90491 0.90774 0.91270 0.91680 0.92713 Beta virt. eigenvalues -- 0.92993 0.93583 0.94179 0.95058 0.95641 Beta virt. eigenvalues -- 0.96551 0.96746 0.97499 0.98285 0.99058 Beta virt. eigenvalues -- 0.99896 1.00255 1.00795 1.01150 1.01503 Beta virt. eigenvalues -- 1.02274 1.02962 1.03358 1.04281 1.05145 Beta virt. eigenvalues -- 1.05357 1.05929 1.06712 1.07121 1.07774 Beta virt. eigenvalues -- 1.08165 1.10138 1.10423 1.10754 1.11767 Beta virt. eigenvalues -- 1.12673 1.12971 1.13067 1.14526 1.15259 Beta virt. eigenvalues -- 1.15960 1.16918 1.17654 1.18190 1.18998 Beta virt. eigenvalues -- 1.19478 1.20272 1.20836 1.21819 1.22855 Beta virt. eigenvalues -- 1.23190 1.23773 1.24467 1.25294 1.26307 Beta virt. eigenvalues -- 1.26754 1.27319 1.27931 1.29119 1.30140 Beta virt. eigenvalues -- 1.30885 1.31799 1.32401 1.33933 1.34965 Beta virt. eigenvalues -- 1.35178 1.35348 1.36281 1.37690 1.38264 Beta virt. eigenvalues -- 1.38619 1.39702 1.41127 1.41655 1.43091 Beta virt. eigenvalues -- 1.43725 1.44960 1.45083 1.46747 1.47183 Beta virt. eigenvalues -- 1.47686 1.48150 1.49093 1.50278 1.50811 Beta virt. eigenvalues -- 1.51098 1.52719 1.52981 1.53880 1.54291 Beta virt. eigenvalues -- 1.55271 1.55765 1.56982 1.58198 1.58452 Beta virt. eigenvalues -- 1.59090 1.59584 1.60031 1.60916 1.61566 Beta virt. eigenvalues -- 1.62112 1.62953 1.64051 1.64389 1.65614 Beta virt. eigenvalues -- 1.65951 1.66574 1.67239 1.67912 1.68758 Beta virt. eigenvalues -- 1.69821 1.70177 1.70858 1.71766 1.73132 Beta virt. eigenvalues -- 1.73590 1.75184 1.75814 1.76710 1.77229 Beta virt. eigenvalues -- 1.77686 1.78848 1.79864 1.80283 1.81649 Beta virt. eigenvalues -- 1.82067 1.83434 1.83786 1.84301 1.85696 Beta virt. eigenvalues -- 1.85909 1.86748 1.87720 1.88677 1.89327 Beta virt. eigenvalues -- 1.91615 1.92810 1.92980 1.93325 1.95698 Beta virt. eigenvalues -- 1.96062 1.96586 1.96888 1.98707 1.99772 Beta virt. eigenvalues -- 2.00263 2.01233 2.03352 2.05774 2.06288 Beta virt. eigenvalues -- 2.06874 2.09142 2.09712 2.10411 2.11479 Beta virt. eigenvalues -- 2.12481 2.13729 2.14350 2.15446 2.17141 Beta virt. eigenvalues -- 2.18004 2.18644 2.19571 2.21458 2.22028 Beta virt. eigenvalues -- 2.23451 2.24472 2.24990 2.25820 2.27255 Beta virt. eigenvalues -- 2.27841 2.28952 2.29978 2.32021 2.32522 Beta virt. eigenvalues -- 2.33407 2.34907 2.35642 2.37354 2.38583 Beta virt. eigenvalues -- 2.40029 2.40814 2.41660 2.42842 2.43527 Beta virt. eigenvalues -- 2.44407 2.47493 2.48814 2.50812 2.51973 Beta virt. eigenvalues -- 2.55328 2.56486 2.57068 2.59575 2.60390 Beta virt. eigenvalues -- 2.61137 2.62656 2.65805 2.67618 2.68330 Beta virt. eigenvalues -- 2.71605 2.73215 2.73459 2.74495 2.76943 Beta virt. eigenvalues -- 2.78257 2.78754 2.81716 2.83726 2.85266 Beta virt. eigenvalues -- 2.88010 2.89426 2.90892 2.91390 2.92060 Beta virt. eigenvalues -- 2.94221 2.95418 2.96727 2.99353 3.00589 Beta virt. eigenvalues -- 3.04187 3.05742 3.08395 3.09579 3.11930 Beta virt. eigenvalues -- 3.12822 3.16440 3.16529 3.19419 3.20567 Beta virt. eigenvalues -- 3.23525 3.24240 3.25887 3.27195 3.29827 Beta virt. eigenvalues -- 3.30110 3.31820 3.33510 3.36821 3.37186 Beta virt. eigenvalues -- 3.38561 3.39093 3.41423 3.42670 3.43624 Beta virt. eigenvalues -- 3.43962 3.45122 3.46130 3.47749 3.49449 Beta virt. eigenvalues -- 3.50344 3.50912 3.51885 3.54192 3.55799 Beta virt. eigenvalues -- 3.56602 3.57136 3.58437 3.60123 3.61163 Beta virt. eigenvalues -- 3.63219 3.64147 3.65714 3.67893 3.68729 Beta virt. eigenvalues -- 3.69613 3.71112 3.72176 3.72497 3.73748 Beta virt. eigenvalues -- 3.75587 3.76602 3.76796 3.78285 3.79331 Beta virt. eigenvalues -- 3.81004 3.83990 3.85497 3.85781 3.87587 Beta virt. eigenvalues -- 3.88077 3.90437 3.92209 3.93405 3.94395 Beta virt. eigenvalues -- 3.95239 3.97440 3.97765 3.99278 4.01178 Beta virt. eigenvalues -- 4.02627 4.03638 4.04942 4.06998 4.07321 Beta virt. eigenvalues -- 4.08326 4.09248 4.10933 4.11271 4.11573 Beta virt. eigenvalues -- 4.13002 4.14642 4.15865 4.17672 4.18930 Beta virt. eigenvalues -- 4.22193 4.22832 4.23863 4.24252 4.25964 Beta virt. eigenvalues -- 4.27545 4.28552 4.31835 4.32269 4.34757 Beta virt. eigenvalues -- 4.36824 4.39141 4.39554 4.41080 4.41883 Beta virt. eigenvalues -- 4.44095 4.45323 4.45854 4.47186 4.50073 Beta virt. eigenvalues -- 4.51395 4.51872 4.53054 4.53565 4.56119 Beta virt. eigenvalues -- 4.57235 4.58791 4.60600 4.61574 4.62094 Beta virt. eigenvalues -- 4.62956 4.63654 4.65609 4.69861 4.70599 Beta virt. eigenvalues -- 4.71338 4.72396 4.74980 4.76529 4.79946 Beta virt. eigenvalues -- 4.80914 4.82114 4.84427 4.87501 4.88900 Beta virt. eigenvalues -- 4.90600 4.91063 4.93505 4.93837 4.96313 Beta virt. eigenvalues -- 4.97276 4.98795 5.00798 5.04221 5.04433 Beta virt. eigenvalues -- 5.06026 5.07377 5.08169 5.09525 5.11026 Beta virt. eigenvalues -- 5.12602 5.14185 5.15945 5.16431 5.18160 Beta virt. eigenvalues -- 5.19419 5.20620 5.22898 5.24468 5.25974 Beta virt. eigenvalues -- 5.27425 5.30230 5.31384 5.33151 5.34328 Beta virt. eigenvalues -- 5.36538 5.38809 5.40423 5.41776 5.43157 Beta virt. eigenvalues -- 5.48981 5.50165 5.50571 5.53630 5.58338 Beta virt. eigenvalues -- 5.59592 5.63512 5.65278 5.67635 5.69568 Beta virt. eigenvalues -- 5.70538 5.74676 5.78932 5.82451 5.85985 Beta virt. eigenvalues -- 5.88044 5.90050 5.94295 5.94946 5.97445 Beta virt. eigenvalues -- 6.00007 6.01423 6.04964 6.08489 6.14401 Beta virt. eigenvalues -- 6.16211 6.23807 6.27773 6.29045 6.32269 Beta virt. eigenvalues -- 6.37267 6.40238 6.44637 6.46264 6.48677 Beta virt. eigenvalues -- 6.49893 6.51525 6.56112 6.56498 6.59703 Beta virt. eigenvalues -- 6.62275 6.64412 6.65742 6.69855 6.71118 Beta virt. eigenvalues -- 6.72838 6.74581 6.76508 6.81141 6.82244 Beta virt. eigenvalues -- 6.89688 6.91960 6.94336 6.96402 7.00032 Beta virt. eigenvalues -- 7.01158 7.03956 7.04439 7.05970 7.09271 Beta virt. eigenvalues -- 7.10556 7.12891 7.14741 7.18540 7.22970 Beta virt. eigenvalues -- 7.24179 7.27466 7.33854 7.38302 7.45854 Beta virt. eigenvalues -- 7.47280 7.57525 7.60467 7.64043 7.74090 Beta virt. eigenvalues -- 7.81834 7.85240 8.02237 8.06753 8.24738 Beta virt. eigenvalues -- 8.37055 8.44254 14.27162 15.00210 15.43120 Beta virt. eigenvalues -- 15.68094 17.29410 17.51736 18.06998 18.68247 Beta virt. eigenvalues -- 19.01715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.344571 0.375567 0.353846 0.460000 -0.275865 -0.202391 2 H 0.375567 0.380029 -0.014664 -0.007985 -0.006266 0.000985 3 H 0.353846 -0.014664 0.364712 0.002093 0.026458 -0.013856 4 H 0.460000 -0.007985 0.002093 0.372623 -0.037660 -0.027793 5 C -0.275865 -0.006266 0.026458 -0.037660 5.839025 0.364302 6 H -0.202391 0.000985 -0.013856 -0.027793 0.364302 0.761643 7 C 0.054487 -0.024328 0.028226 -0.002404 -0.048872 -0.209262 8 H 0.027561 0.003170 0.003957 0.000182 -0.139730 -0.096947 9 C -0.073248 0.009575 -0.008970 0.003058 0.093010 0.054213 10 H -0.005976 -0.003456 -0.000755 -0.002214 0.024464 0.019171 11 H -0.014193 -0.002241 -0.007085 -0.001428 -0.011096 0.005397 12 C -0.002650 -0.001968 0.001037 -0.000176 -0.029029 -0.003017 13 H -0.000208 -0.000464 -0.000039 -0.000064 0.004074 0.000767 14 H -0.000020 -0.000122 0.000292 -0.000023 -0.006988 -0.000901 15 H -0.000378 -0.000206 -0.000249 -0.000035 0.007016 0.000771 16 O 0.094995 -0.002495 -0.008324 -0.005223 -0.380544 -0.036732 17 O -0.028796 0.006901 0.000081 0.004184 -0.017112 0.006362 18 H 0.000428 -0.000308 0.000152 0.000122 -0.006863 -0.002794 19 O 0.003519 0.000446 0.001360 0.000004 0.082298 0.008588 20 O -0.001667 -0.002926 0.000022 -0.000397 0.001134 -0.003330 7 8 9 10 11 12 1 C 0.054487 0.027561 -0.073248 -0.005976 -0.014193 -0.002650 2 H -0.024328 0.003170 0.009575 -0.003456 -0.002241 -0.001968 3 H 0.028226 0.003957 -0.008970 -0.000755 -0.007085 0.001037 4 H -0.002404 0.000182 0.003058 -0.002214 -0.001428 -0.000176 5 C -0.048872 -0.139730 0.093010 0.024464 -0.011096 -0.029029 6 H -0.209262 -0.096947 0.054213 0.019171 0.005397 -0.003017 7 C 6.070773 0.538321 -0.282404 -0.034836 -0.290274 0.035120 8 H 0.538321 0.632156 -0.189911 -0.017835 -0.004884 0.029218 9 C -0.282404 -0.189911 6.388065 0.079182 0.454707 -0.178411 10 H -0.034836 -0.017835 0.079182 0.485644 -0.075441 -0.004162 11 H -0.290274 -0.004884 0.454707 -0.075441 0.772223 -0.128179 12 C 0.035120 0.029218 -0.178411 -0.004162 -0.128179 6.049873 13 H -0.017115 -0.013554 -0.002912 0.011364 -0.014571 0.376096 14 H 0.027346 0.008047 -0.078411 -0.006924 -0.042926 0.493429 15 H -0.029692 -0.009376 0.044907 -0.012637 0.013107 0.347357 16 O 0.081625 0.015933 0.046740 0.014563 0.012388 0.017180 17 O 0.043842 0.000843 -0.241155 0.060884 -0.037407 0.007759 18 H 0.018858 0.021296 0.000885 -0.001232 0.003360 0.002559 19 O -0.358437 -0.081837 0.130283 0.001283 0.066811 0.007948 20 O -0.104203 -0.014745 -0.000007 0.013008 -0.035006 -0.015045 13 14 15 16 17 18 1 C -0.000208 -0.000020 -0.000378 0.094995 -0.028796 0.000428 2 H -0.000464 -0.000122 -0.000206 -0.002495 0.006901 -0.000308 3 H -0.000039 0.000292 -0.000249 -0.008324 0.000081 0.000152 4 H -0.000064 -0.000023 -0.000035 -0.005223 0.004184 0.000122 5 C 0.004074 -0.006988 0.007016 -0.380544 -0.017112 -0.006863 6 H 0.000767 -0.000901 0.000771 -0.036732 0.006362 -0.002794 7 C -0.017115 0.027346 -0.029692 0.081625 0.043842 0.018858 8 H -0.013554 0.008047 -0.009376 0.015933 0.000843 0.021296 9 C -0.002912 -0.078411 0.044907 0.046740 -0.241155 0.000885 10 H 0.011364 -0.006924 -0.012637 0.014563 0.060884 -0.001232 11 H -0.014571 -0.042926 0.013107 0.012388 -0.037407 0.003360 12 C 0.376096 0.493429 0.347357 0.017180 0.007759 0.002559 13 H 0.357109 -0.000758 0.001441 -0.000109 0.001094 -0.003485 14 H -0.000758 0.400394 -0.006241 0.003646 -0.003055 0.000006 15 H 0.001441 -0.006241 0.370604 0.000676 0.002653 0.000164 16 O -0.000109 0.003646 0.000676 8.929499 -0.278893 -0.000411 17 O 0.001094 -0.003055 0.002653 -0.278893 8.981685 -0.000100 18 H -0.003485 0.000006 0.000164 -0.000411 -0.000100 0.662643 19 O -0.002387 -0.003342 0.003634 0.010952 0.003616 0.019119 20 O 0.011696 -0.001629 -0.001089 -0.001554 0.000336 0.150554 19 20 1 C 0.003519 -0.001667 2 H 0.000446 -0.002926 3 H 0.001360 0.000022 4 H 0.000004 -0.000397 5 C 0.082298 0.001134 6 H 0.008588 -0.003330 7 C -0.358437 -0.104203 8 H -0.081837 -0.014745 9 C 0.130283 -0.000007 10 H 0.001283 0.013008 11 H 0.066811 -0.035006 12 C 0.007948 -0.015045 13 H -0.002387 0.011696 14 H -0.003342 -0.001629 15 H 0.003634 -0.001089 16 O 0.010952 -0.001554 17 O 0.003616 0.000336 18 H 0.019119 0.150554 19 O 8.860236 -0.227084 20 O -0.227084 8.509074 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003392 -0.000522 0.000551 -0.000625 0.001127 -0.000202 2 H -0.000522 0.002857 -0.000787 -0.000818 0.000306 0.000121 3 H 0.000551 -0.000787 0.000508 0.000586 -0.001280 0.000124 4 H -0.000625 -0.000818 0.000586 0.000573 0.002350 -0.000571 5 C 0.001127 0.000306 -0.001280 0.002350 0.030525 -0.001948 6 H -0.000202 0.000121 0.000124 -0.000571 -0.001948 -0.001318 7 C 0.013619 -0.000506 -0.001460 -0.000204 -0.005953 0.008305 8 H 0.000196 -0.000127 -0.000031 -0.000009 -0.003892 0.001010 9 C -0.017115 0.002888 0.000894 0.000863 0.020462 -0.008955 10 H 0.000768 -0.000314 0.000067 -0.000268 -0.007975 0.000492 11 H -0.001776 0.000240 0.000147 0.000044 -0.000512 -0.000527 12 C 0.000929 0.000076 -0.000046 0.000034 -0.000068 0.000611 13 H -0.000005 -0.000032 -0.000004 -0.000004 -0.000292 0.000049 14 H 0.000244 0.000045 -0.000019 0.000014 0.000714 0.000075 15 H -0.000045 -0.000029 0.000023 0.000003 -0.000172 -0.000030 16 O -0.003324 0.000553 0.000008 -0.001573 -0.004574 0.000727 17 O 0.004174 -0.003421 0.000416 0.000141 0.002040 0.001476 18 H 0.000056 0.000004 -0.000006 -0.000003 0.000144 0.000082 19 O -0.002027 -0.000126 0.000265 0.000058 -0.004548 -0.001709 20 O 0.000114 -0.000040 0.000012 -0.000026 0.000760 0.000255 7 8 9 10 11 12 1 C 0.013619 0.000196 -0.017115 0.000768 -0.001776 0.000929 2 H -0.000506 -0.000127 0.002888 -0.000314 0.000240 0.000076 3 H -0.001460 -0.000031 0.000894 0.000067 0.000147 -0.000046 4 H -0.000204 -0.000009 0.000863 -0.000268 0.000044 0.000034 5 C -0.005953 -0.003892 0.020462 -0.007975 -0.000512 -0.000068 6 H 0.008305 0.001010 -0.008955 0.000492 -0.000527 0.000611 7 C 0.032372 0.009690 -0.101232 0.018685 -0.011858 0.009087 8 H 0.009690 0.000900 -0.006091 0.002410 -0.002162 -0.000001 9 C -0.101232 -0.006091 0.812293 -0.026500 0.040184 -0.014775 10 H 0.018685 0.002410 -0.026500 -0.101655 -0.008523 0.005768 11 H -0.011858 -0.002162 0.040184 -0.008523 -0.016548 0.005221 12 C 0.009087 -0.000001 -0.014775 0.005768 0.005221 -0.011909 13 H 0.001623 0.000164 -0.004946 -0.000846 0.001218 0.012196 14 H 0.000859 0.000197 -0.006160 0.004870 -0.001354 -0.002053 15 H 0.000803 0.000029 -0.000088 -0.000174 -0.000643 0.000962 16 O -0.013936 -0.002086 0.041008 -0.003079 0.001997 -0.003182 17 O 0.030060 0.004984 -0.149295 -0.014131 -0.008569 0.004621 18 H -0.000311 0.000111 0.000120 0.000104 -0.000158 -0.000209 19 O -0.019346 -0.000825 0.007529 -0.003699 0.005168 0.000027 20 O 0.003520 -0.000050 -0.001370 0.000631 -0.000845 0.000898 13 14 15 16 17 18 1 C -0.000005 0.000244 -0.000045 -0.003324 0.004174 0.000056 2 H -0.000032 0.000045 -0.000029 0.000553 -0.003421 0.000004 3 H -0.000004 -0.000019 0.000023 0.000008 0.000416 -0.000006 4 H -0.000004 0.000014 0.000003 -0.001573 0.000141 -0.000003 5 C -0.000292 0.000714 -0.000172 -0.004574 0.002040 0.000144 6 H 0.000049 0.000075 -0.000030 0.000727 0.001476 0.000082 7 C 0.001623 0.000859 0.000803 -0.013936 0.030060 -0.000311 8 H 0.000164 0.000197 0.000029 -0.002086 0.004984 0.000111 9 C -0.004946 -0.006160 -0.000088 0.041008 -0.149295 0.000120 10 H -0.000846 0.004870 -0.000174 -0.003079 -0.014131 0.000104 11 H 0.001218 -0.001354 -0.000643 0.001997 -0.008569 -0.000158 12 C 0.012196 -0.002053 0.000962 -0.003182 0.004621 -0.000209 13 H 0.014648 -0.000933 0.000223 -0.000344 0.000890 -0.000060 14 H -0.000933 0.002646 0.001904 -0.000615 0.001773 0.000020 15 H 0.000223 0.001904 0.002775 -0.000443 0.000720 -0.000016 16 O -0.000344 -0.000615 -0.000443 0.085219 -0.041890 -0.000066 17 O 0.000890 0.001773 0.000720 -0.041890 0.580027 0.000092 18 H -0.000060 0.000020 -0.000016 -0.000066 0.000092 -0.000060 19 O -0.000154 -0.000215 0.000061 0.002520 -0.003052 0.000623 20 O -0.000452 0.000139 0.000072 -0.000361 0.000420 -0.000243 19 20 1 C -0.002027 0.000114 2 H -0.000126 -0.000040 3 H 0.000265 0.000012 4 H 0.000058 -0.000026 5 C -0.004548 0.000760 6 H -0.001709 0.000255 7 C -0.019346 0.003520 8 H -0.000825 -0.000050 9 C 0.007529 -0.001370 10 H -0.003699 0.000631 11 H 0.005168 -0.000845 12 C 0.000027 0.000898 13 H -0.000154 -0.000452 14 H -0.000215 0.000139 15 H 0.000061 0.000072 16 O 0.002520 -0.000361 17 O -0.003052 0.000420 18 H 0.000623 -0.000243 19 O 0.050767 -0.002402 20 O -0.002402 0.001546 Mulliken charges and spin densities: 1 2 1 C -1.109581 -0.000471 2 H 0.290756 0.000367 3 H 0.271706 -0.000033 4 H 0.243135 0.000565 5 C 0.518243 0.027213 6 H 0.374824 -0.001936 7 C 0.503229 -0.026181 8 H 0.288135 0.004416 9 C -0.249194 0.589715 10 H 0.455905 -0.133367 11 H 0.336739 0.000745 12 C -1.004941 0.008187 13 H 0.292029 0.022939 14 H 0.218180 0.002152 15 H 0.267572 0.005935 16 O -0.513910 0.056558 17 O -0.513723 0.411475 18 H 0.135046 0.000224 19 O -0.527007 0.028916 20 O -0.277144 0.002578 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.303983 0.000428 5 C 0.893067 0.025278 7 C 0.791364 -0.021765 9 C 0.087544 0.590460 12 C -0.227160 0.039214 16 O -0.513910 0.056558 17 O -0.057817 0.278108 19 O -0.527007 0.028916 20 O -0.142097 0.002802 APT charges: 1 1 C -0.022440 2 H 0.013161 3 H 0.023879 4 H 0.004452 5 C 0.440078 6 H -0.018674 7 C 0.226678 8 H -0.047327 9 C 0.311875 10 H -0.209120 11 H -0.023063 12 C -0.039741 13 H -0.003678 14 H 0.004058 15 H 0.005002 16 O -0.406908 17 O 0.059139 18 H 0.247573 19 O -0.268932 20 O -0.296012 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019052 5 C 0.421404 7 C 0.179350 9 C 0.288812 12 C -0.034359 16 O -0.406908 17 O -0.149981 19 O -0.268932 20 O -0.048439 Electronic spatial extent (au): = 1293.6465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4411 Y= -1.0162 Z= -1.0098 Tot= 2.8305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.2728 YY= -53.1993 ZZ= -52.8120 XY= -3.9339 XZ= 4.8170 YZ= 3.4781 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5115 YY= 1.5621 ZZ= 1.9494 XY= -3.9339 XZ= 4.8170 YZ= 3.4781 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2226 YYY= -3.8153 ZZZ= -2.6749 XYY= -6.3529 XXY= -18.1435 XXZ= -11.7983 XZZ= -5.3815 YZZ= -2.8365 YYZ= -2.9349 XYZ= -5.5245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -800.5996 YYYY= -598.7901 ZZZZ= -161.4996 XXXY= 34.2774 XXXZ= 40.0626 YYYX= 21.5120 YYYZ= 10.4263 ZZZX= 1.4590 ZZZY= 7.7130 XXYY= -229.1799 XXZZ= -163.4586 YYZZ= -123.5338 XXYZ= 19.9295 YYXZ= 5.3103 ZZXY= 10.0045 N-N= 5.146151530886D+02 E-N=-2.196314035658D+03 KE= 4.949790586844D+02 Exact polarizability: 107.859 -6.955 87.446 -0.945 2.460 71.827 Approx polarizability: 108.425 -1.371 88.639 -2.483 4.997 85.411 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00058 0.64882 0.23151 0.21642 2 H(1) -0.00013 -0.58808 -0.20984 -0.19616 3 H(1) -0.00006 -0.28195 -0.10061 -0.09405 4 H(1) 0.00074 3.28678 1.17281 1.09635 5 C(13) -0.00183 -2.05990 -0.73502 -0.68711 6 H(1) -0.00041 -1.82423 -0.65093 -0.60850 7 C(13) 0.01356 15.24756 5.44071 5.08604 8 H(1) 0.00119 5.30856 1.89423 1.77075 9 C(13) 0.07122 80.06685 28.56984 26.70743 10 H(1) -0.02318 -103.60233 -36.96789 -34.55802 11 H(1) -0.00493 -22.02692 -7.85975 -7.34739 12 C(13) -0.00669 -7.52295 -2.68438 -2.50939 13 H(1) 0.01816 81.15111 28.95673 27.06910 14 H(1) 0.00206 9.20998 3.28635 3.07212 15 H(1) 0.00363 16.24422 5.79634 5.41849 16 O(17) 0.02496 -15.13148 -5.39929 -5.04732 17 O(17) 0.03467 -21.01906 -7.50012 -7.01120 18 H(1) -0.00007 -0.30435 -0.10860 -0.10152 19 O(17) 0.03063 -18.56500 -6.62445 -6.19262 20 O(17) 0.00024 -0.14419 -0.05145 -0.04810 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003283 0.003906 -0.000622 2 Atom -0.002762 0.004040 -0.001278 3 Atom -0.001854 0.004387 -0.002533 4 Atom -0.001181 0.004091 -0.002909 5 Atom 0.040117 -0.014431 -0.025685 6 Atom -0.002948 0.002985 -0.000038 7 Atom 0.001502 -0.003092 0.001590 8 Atom -0.002020 -0.003846 0.005866 9 Atom 0.586243 -0.248361 -0.337882 10 Atom 0.216803 -0.110230 -0.106574 11 Atom -0.004831 -0.034167 0.038997 12 Atom 0.024803 -0.007591 -0.017211 13 Atom 0.008055 -0.001267 -0.006788 14 Atom -0.002151 0.009011 -0.006860 15 Atom -0.003638 0.000908 0.002730 16 Atom 0.278135 -0.054429 -0.223706 17 Atom 1.815256 -0.885398 -0.929858 18 Atom 0.001861 -0.000301 -0.001560 19 Atom -0.053643 0.133652 -0.080009 20 Atom 0.011173 -0.007121 -0.004052 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002593 0.004298 -0.004847 2 Atom -0.001926 0.000954 -0.006520 3 Atom -0.000270 -0.000056 -0.001867 4 Atom -0.002891 0.000198 -0.001530 5 Atom -0.005115 -0.010755 0.007600 6 Atom 0.000450 -0.000222 0.006793 7 Atom -0.004874 0.011564 0.004353 8 Atom 0.002837 0.003915 0.006705 9 Atom 0.296396 0.012320 0.005318 10 Atom 0.015060 -0.039883 0.005139 11 Atom 0.013266 -0.007063 -0.019580 12 Atom -0.015818 0.007183 -0.005190 13 Atom -0.002796 0.002869 -0.002032 14 Atom -0.006988 -0.001613 0.003039 15 Atom -0.003902 0.004321 -0.009243 16 Atom -0.228085 -0.004825 -0.025925 17 Atom -0.440913 -0.159459 0.028634 18 Atom 0.002254 0.001621 0.001422 19 Atom 0.055975 0.000231 0.031866 20 Atom 0.015641 -0.004654 0.001266 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0065 -0.877 -0.313 -0.293 0.7597 -0.1089 -0.6411 1 C(13) Bbb -0.0022 -0.294 -0.105 -0.098 0.5414 0.6521 0.5308 Bcc 0.0087 1.172 0.418 0.391 -0.3602 0.7503 -0.5543 Baa -0.0057 -3.036 -1.083 -1.013 0.1077 0.5680 0.8159 2 H(1) Bbb -0.0031 -1.667 -0.595 -0.556 0.9775 0.0890 -0.1910 Bcc 0.0088 4.703 1.678 1.569 -0.1811 0.8182 -0.5457 Baa -0.0030 -1.610 -0.574 -0.537 0.1035 0.2468 0.9635 3 H(1) Bbb -0.0019 -0.987 -0.352 -0.329 0.9939 0.0103 -0.1095 Bcc 0.0049 2.597 0.927 0.866 -0.0370 0.9690 -0.2442 Baa -0.0034 -1.797 -0.641 -0.600 0.3297 0.3107 0.8915 4 H(1) Bbb -0.0023 -1.203 -0.429 -0.401 0.8600 0.2907 -0.4194 Bcc 0.0056 3.001 1.071 1.001 -0.3895 0.9050 -0.1713 Baa -0.0303 -4.069 -1.452 -1.357 0.1099 -0.3998 0.9100 5 C(13) Bbb -0.0122 -1.637 -0.584 -0.546 0.1670 0.9100 0.3796 Bcc 0.0425 5.706 2.036 1.903 0.9798 -0.1103 -0.1668 Baa -0.0056 -2.969 -1.059 -0.990 0.1715 -0.6184 0.7669 6 H(1) Bbb -0.0029 -1.533 -0.547 -0.511 0.9850 0.0929 -0.1453 Bcc 0.0084 4.501 1.606 1.502 0.0187 0.7804 0.6250 Baa -0.0139 -1.871 -0.668 -0.624 0.6118 0.5155 -0.6000 7 C(13) Bbb 0.0008 0.111 0.040 0.037 -0.3477 0.8566 0.3814 Bcc 0.0131 1.760 0.628 0.587 0.7105 -0.0248 0.7033 Baa -0.0074 -3.953 -1.410 -1.318 -0.1824 0.8982 -0.3999 8 H(1) Bbb -0.0036 -1.938 -0.692 -0.646 0.9210 0.0137 -0.3893 Bcc 0.0110 5.891 2.102 1.965 0.3442 0.4394 0.8298 Baa -0.3432 -46.060 -16.435 -15.364 -0.2914 0.9242 -0.2468 9 C(13) Bbb -0.3377 -45.319 -16.171 -15.117 -0.0871 0.2313 0.9690 Bcc 0.6810 91.379 32.606 30.481 0.9526 0.3039 0.0131 Baa -0.1181 -62.987 -22.475 -21.010 0.1160 -0.6917 0.7128 10 H(1) Bbb -0.1042 -55.605 -19.841 -18.548 0.0520 0.7209 0.6911 Bcc 0.2223 118.591 42.316 39.558 0.9919 0.0431 -0.1196 Baa -0.0425 -22.668 -8.088 -7.561 -0.2921 0.9354 0.1994 11 H(1) Bbb -0.0035 -1.858 -0.663 -0.620 0.9352 0.2358 0.2642 Bcc 0.0460 24.526 8.751 8.181 -0.2001 -0.2637 0.9436 Baa -0.0195 -2.614 -0.933 -0.872 -0.0110 0.3877 0.9217 12 C(13) Bbb -0.0133 -1.778 -0.635 -0.593 0.4151 0.8404 -0.3485 Bcc 0.0327 4.392 1.567 1.465 0.9097 -0.3788 0.1702 Baa -0.0077 -4.109 -1.466 -1.371 -0.1311 0.2463 0.9603 13 H(1) Bbb -0.0018 -0.963 -0.344 -0.321 0.3195 0.9275 -0.1943 Bcc 0.0095 5.072 1.810 1.692 0.9385 -0.2813 0.2003 Baa -0.0075 -3.983 -1.421 -1.329 0.1358 -0.1237 0.9830 14 H(1) Bbb -0.0055 -2.937 -1.048 -0.980 0.8934 0.4442 -0.0675 Bcc 0.0130 6.920 2.469 2.308 -0.4283 0.8873 0.1708 Baa -0.0075 -3.985 -1.422 -1.329 -0.0054 0.7398 0.6728 15 H(1) Bbb -0.0057 -3.019 -1.077 -1.007 0.9447 0.2245 -0.2393 Bcc 0.0131 7.004 2.499 2.336 0.3280 -0.6343 0.7001 Baa -0.2339 16.923 6.039 5.645 0.1580 0.3350 0.9289 16 O(17) Bbb -0.1603 11.601 4.140 3.870 0.4255 0.8258 -0.3702 Bcc 0.3942 -28.524 -10.178 -9.515 0.8911 -0.4537 0.0121 Baa -0.9562 69.188 24.688 23.078 0.1440 0.9721 -0.1852 17 O(17) Bbb -0.9385 67.912 24.233 22.653 0.0847 0.1744 0.9810 Bcc 1.8947 -137.100 -48.921 -45.732 0.9859 -0.1570 -0.0573 Baa -0.0025 -1.331 -0.475 -0.444 -0.0679 -0.4926 0.8676 18 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 -0.6217 0.7011 0.3493 Bcc 0.0041 2.180 0.778 0.727 0.7803 0.5156 0.3539 Baa -0.0877 6.344 2.264 2.116 0.3573 -0.2210 0.9075 19 O(17) Bbb -0.0655 4.739 1.691 1.581 0.8973 -0.1883 -0.3992 Bcc 0.1532 -11.084 -3.955 -3.697 0.2591 0.9569 0.1310 Baa -0.0170 1.231 0.439 0.411 -0.5010 0.8253 -0.2605 20 O(17) Bbb -0.0036 0.261 0.093 0.087 -0.0111 0.2948 0.9555 Bcc 0.0206 -1.492 -0.532 -0.498 0.8654 0.4816 -0.1385 --------------------------------------------------------------------------------- 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 ----1913.5592 -8.7482 -5.3998 -3.6738 -0.0013 -0.0005 Low frequencies --- 0.0007 57.7389 111.0879 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.1779917 51.5602096 29.1960283 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 -- -1913.5591 57.7182 111.0858 Red. masses -- 1.1078 3.4497 4.6608 Frc consts -- 2.3899 0.0068 0.0339 IR Inten -- 1072.8312 1.3830 4.4091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.08 0.15 -0.06 -0.02 0.02 2 1 0.00 0.00 0.00 0.10 0.21 0.08 -0.17 -0.03 0.02 3 1 0.00 0.00 0.00 -0.07 0.15 0.31 -0.06 -0.03 -0.05 4 1 0.00 0.00 0.00 -0.03 -0.03 0.14 -0.05 -0.01 0.13 5 6 0.00 0.01 0.00 0.01 -0.05 0.07 0.06 -0.01 -0.02 6 1 -0.01 0.00 0.00 -0.02 -0.15 0.14 0.13 -0.01 -0.01 7 6 0.01 0.00 0.00 0.03 0.01 0.02 0.05 0.00 -0.13 8 1 0.00 0.01 0.00 0.09 0.04 0.01 0.13 0.04 -0.15 9 6 -0.06 -0.02 0.00 0.06 -0.02 0.05 -0.02 -0.04 -0.10 10 1 0.98 0.01 -0.15 0.05 0.05 -0.14 -0.03 0.04 -0.09 11 1 0.10 0.03 0.03 0.25 -0.06 0.07 0.05 -0.09 -0.10 12 6 0.01 0.00 0.00 -0.13 -0.07 0.21 -0.19 -0.12 -0.02 13 1 0.01 -0.02 0.01 -0.12 -0.17 0.41 -0.17 -0.25 0.09 14 1 -0.01 0.00 0.00 -0.06 -0.08 0.20 -0.23 -0.11 -0.02 15 1 0.00 0.00 -0.01 -0.35 -0.03 0.14 -0.33 -0.07 -0.05 16 8 0.00 -0.02 -0.02 0.03 -0.10 -0.06 0.10 -0.03 0.06 17 8 -0.03 0.02 0.03 0.04 0.04 -0.17 -0.01 0.00 0.05 18 1 0.00 0.00 0.00 0.04 0.09 -0.21 -0.19 0.48 0.21 19 8 0.00 0.00 0.00 -0.03 0.03 -0.05 0.02 0.00 -0.21 20 8 0.00 0.00 0.00 -0.02 0.06 -0.16 0.07 0.18 0.28 4 5 6 A A A Frequencies -- 143.1326 179.6956 198.5775 Red. masses -- 3.0251 2.1258 1.1376 Frc consts -- 0.0365 0.0404 0.0264 IR Inten -- 2.8017 0.9775 13.8910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 0.12 0.15 -0.02 -0.02 0.01 -0.02 -0.01 2 1 -0.19 0.19 0.07 0.44 0.06 -0.04 0.42 0.13 -0.06 3 1 0.09 0.07 0.12 0.03 0.08 0.16 -0.28 0.20 0.23 4 1 0.03 0.28 0.25 0.09 -0.20 -0.22 -0.11 -0.40 -0.22 5 6 -0.01 0.00 0.02 0.03 -0.03 0.02 0.00 0.00 0.01 6 1 0.04 -0.08 0.08 0.02 -0.01 0.01 -0.01 0.02 0.00 7 6 -0.03 -0.04 -0.04 0.02 -0.06 0.05 -0.01 0.00 0.01 8 1 0.04 0.04 -0.04 0.05 -0.03 0.05 0.02 0.01 0.00 9 6 -0.03 -0.10 0.04 -0.02 -0.06 0.05 -0.02 0.00 0.00 10 1 -0.03 -0.14 0.11 -0.03 -0.04 0.08 -0.03 0.00 0.00 11 1 -0.16 -0.16 0.01 -0.09 -0.05 0.04 -0.03 0.02 0.00 12 6 0.21 0.04 0.05 0.01 -0.09 -0.05 0.03 0.02 -0.02 13 1 0.19 0.21 -0.18 0.06 -0.21 -0.46 -0.02 0.16 0.26 14 1 0.20 -0.06 0.18 -0.33 -0.16 0.08 0.29 0.12 -0.17 15 1 0.44 0.12 0.16 0.32 0.06 0.10 -0.14 -0.17 -0.14 16 8 -0.06 0.02 -0.04 -0.05 0.03 0.00 0.00 0.01 0.02 17 8 -0.03 0.03 -0.06 -0.04 0.03 0.00 -0.02 0.03 0.01 18 1 -0.09 0.23 -0.06 -0.06 0.19 -0.03 0.05 0.27 -0.20 19 8 -0.02 -0.09 -0.18 -0.07 -0.01 0.01 0.00 -0.02 -0.04 20 8 -0.01 -0.04 0.08 -0.02 0.16 -0.03 0.00 -0.04 0.03 7 8 9 A A A Frequencies -- 203.1490 219.3445 283.0778 Red. masses -- 1.3421 1.1499 4.3665 Frc consts -- 0.0326 0.0326 0.2062 IR Inten -- 2.0931 89.0064 3.6863 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.01 0.01 0.02 0.01 0.09 0.26 0.03 2 1 -0.18 -0.12 0.04 0.13 0.08 -0.02 0.30 0.51 -0.11 3 1 0.33 -0.17 -0.16 -0.08 0.08 0.10 0.06 0.32 0.36 4 1 0.18 0.32 0.09 -0.03 -0.10 -0.04 0.06 0.18 -0.08 5 6 0.01 -0.01 0.01 0.01 0.00 0.00 -0.04 0.02 -0.07 6 1 0.03 -0.01 0.01 0.03 0.00 0.00 -0.05 -0.06 -0.01 7 6 0.00 -0.04 0.02 0.00 -0.02 -0.03 -0.03 0.03 -0.04 8 1 0.01 -0.04 0.02 0.00 -0.02 -0.03 -0.06 0.03 -0.03 9 6 -0.01 -0.03 0.01 -0.01 -0.03 -0.01 0.03 0.03 -0.03 10 1 -0.02 -0.02 0.03 -0.03 -0.03 0.01 0.14 -0.05 0.05 11 1 -0.03 -0.01 0.01 -0.03 -0.05 -0.02 0.04 0.02 -0.04 12 6 0.02 -0.03 -0.02 0.03 0.00 0.02 -0.07 -0.03 -0.02 13 1 -0.04 0.11 0.38 0.00 0.09 0.16 -0.04 -0.15 0.03 14 1 0.36 0.11 -0.25 0.18 0.02 -0.03 -0.13 -0.01 -0.04 15 1 -0.25 -0.31 -0.20 -0.06 -0.07 -0.04 -0.15 -0.02 -0.05 16 8 -0.04 0.03 -0.01 0.00 0.01 0.01 -0.06 0.04 -0.07 17 8 -0.02 -0.01 0.02 -0.02 0.01 0.01 0.12 -0.31 0.17 18 1 0.00 0.19 -0.11 -0.23 -0.68 0.57 -0.02 0.01 -0.03 19 8 -0.04 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 -0.01 20 8 -0.01 0.08 -0.03 0.01 0.06 -0.02 -0.04 -0.04 0.01 10 11 12 A A A Frequencies -- 309.1134 323.5150 366.8942 Red. masses -- 3.0467 3.1162 7.9931 Frc consts -- 0.1715 0.1922 0.6339 IR Inten -- 1.4100 6.2637 1.2654 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 0.01 0.04 -0.05 0.00 0.07 0.03 -0.04 2 1 0.27 -0.12 0.06 0.03 -0.16 0.07 0.02 0.00 -0.03 3 1 0.43 -0.18 0.05 0.12 -0.11 -0.08 0.11 -0.01 -0.08 4 1 0.27 0.15 -0.17 0.06 0.05 -0.07 0.09 0.08 -0.03 5 6 0.01 -0.06 0.07 -0.05 0.03 0.08 0.09 0.04 -0.03 6 1 -0.05 -0.09 0.08 -0.17 0.04 0.06 0.27 0.12 -0.07 7 6 -0.01 0.03 -0.03 0.00 0.12 0.13 -0.07 -0.08 -0.11 8 1 0.11 -0.02 -0.09 0.10 0.31 0.16 -0.09 -0.15 -0.13 9 6 -0.09 0.09 -0.09 0.04 0.09 0.19 0.17 -0.06 -0.16 10 1 -0.09 0.04 -0.12 0.11 0.05 0.06 0.11 0.08 -0.11 11 1 -0.06 0.09 -0.09 0.06 0.20 0.22 0.32 -0.08 -0.14 12 6 -0.06 0.20 0.05 -0.02 -0.06 -0.10 0.07 -0.08 0.02 13 1 -0.07 0.28 0.01 0.01 -0.19 -0.13 0.08 -0.18 0.05 14 1 -0.02 0.05 0.23 -0.15 0.15 -0.33 0.02 -0.16 0.12 15 1 -0.03 0.39 0.13 0.01 -0.31 -0.18 -0.02 0.07 0.04 16 8 0.03 -0.11 0.04 -0.01 -0.03 0.00 0.20 0.06 0.11 17 8 -0.07 -0.04 -0.01 0.09 0.01 -0.04 0.18 0.19 0.03 18 1 -0.07 -0.05 0.04 -0.19 -0.25 0.20 -0.28 -0.07 -0.02 19 8 -0.02 0.02 -0.07 -0.02 0.01 -0.20 -0.28 0.01 0.05 20 8 -0.04 -0.05 0.03 -0.06 -0.08 0.03 -0.38 -0.13 0.07 13 14 15 A A A Frequencies -- 452.7221 513.7106 551.3727 Red. masses -- 4.8122 6.1760 2.9481 Frc consts -- 0.5811 0.9603 0.5281 IR Inten -- 4.3119 4.5255 6.5363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.17 -0.12 -0.03 0.00 -0.01 -0.02 0.07 -0.08 2 1 -0.04 0.30 -0.21 -0.08 -0.08 0.04 0.08 0.15 -0.12 3 1 0.12 0.11 0.05 -0.16 0.06 -0.16 0.17 -0.03 0.13 4 1 0.04 0.31 -0.10 -0.06 -0.14 0.08 0.01 0.28 -0.26 5 6 -0.02 0.05 -0.13 0.05 0.09 0.02 -0.18 0.00 -0.01 6 1 -0.12 0.07 -0.15 0.03 0.10 0.01 -0.15 0.05 -0.05 7 6 -0.06 0.05 0.06 -0.08 -0.16 0.15 -0.08 -0.05 0.03 8 1 -0.19 0.13 0.12 -0.17 -0.23 0.17 -0.20 -0.04 0.07 9 6 -0.17 -0.07 0.17 -0.16 0.07 0.00 0.17 0.06 -0.06 10 1 -0.17 -0.20 0.03 0.13 -0.05 0.02 -0.01 0.23 -0.22 11 1 -0.31 -0.09 0.14 -0.20 0.26 0.05 0.57 0.25 0.06 12 6 0.00 -0.03 -0.01 -0.13 0.19 -0.02 0.05 -0.01 0.00 13 1 -0.03 0.12 -0.11 -0.15 0.28 -0.03 0.08 -0.14 0.01 14 1 0.05 0.06 -0.14 -0.08 0.10 0.08 -0.04 -0.02 0.03 15 1 0.17 -0.24 -0.02 -0.10 0.29 0.03 -0.02 0.08 0.00 16 8 0.33 -0.18 0.04 0.07 0.07 -0.06 -0.03 -0.08 0.13 17 8 -0.09 -0.01 -0.04 0.28 -0.01 -0.02 -0.05 0.06 0.04 18 1 0.02 0.03 -0.03 -0.16 0.11 0.05 -0.02 0.06 0.01 19 8 -0.01 0.00 0.06 -0.08 -0.34 -0.02 0.01 -0.14 -0.03 20 8 -0.01 0.03 -0.01 0.05 0.10 -0.04 0.09 0.04 -0.02 16 17 18 A A A Frequencies -- 581.1056 706.5201 830.5203 Red. masses -- 3.3461 2.5167 1.5862 Frc consts -- 0.6657 0.7402 0.6446 IR Inten -- 9.9095 1.6434 2.0261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 0.01 0.06 0.03 -0.08 0.07 2 1 -0.21 0.10 -0.07 0.18 -0.43 0.35 0.00 0.08 -0.04 3 1 -0.19 0.11 -0.06 -0.06 0.01 -0.33 0.08 -0.10 0.25 4 1 -0.02 -0.18 0.36 -0.05 -0.11 -0.23 0.06 -0.01 0.15 5 6 0.18 -0.05 -0.09 -0.02 0.22 0.14 0.00 -0.05 -0.07 6 1 0.14 -0.03 -0.10 -0.11 0.04 0.27 0.06 0.01 -0.11 7 6 0.10 -0.05 0.12 -0.09 0.05 -0.01 -0.10 0.02 -0.06 8 1 0.09 0.03 0.15 -0.11 -0.03 -0.03 -0.20 0.05 -0.02 9 6 0.10 0.10 0.05 -0.01 -0.05 -0.07 -0.06 -0.03 0.04 10 1 -0.12 0.18 -0.25 -0.11 0.03 -0.25 -0.09 0.16 -0.24 11 1 0.45 0.34 0.17 0.37 -0.01 0.00 0.56 -0.01 0.15 12 6 0.01 0.06 0.00 0.04 -0.08 0.01 -0.05 0.00 0.02 13 1 0.02 -0.01 -0.03 0.03 0.02 -0.05 -0.10 0.32 -0.24 14 1 -0.06 0.08 -0.01 0.10 -0.10 0.03 0.09 0.11 -0.14 15 1 0.01 0.06 0.00 0.10 -0.07 0.03 0.28 -0.24 0.05 16 8 0.07 0.06 -0.09 0.08 0.03 -0.08 0.01 0.05 0.00 17 8 -0.22 -0.08 0.03 -0.07 -0.10 -0.01 0.05 0.01 0.01 18 1 -0.10 -0.02 0.03 0.00 0.02 0.00 0.03 0.01 -0.01 19 8 -0.06 -0.07 -0.03 0.00 -0.02 0.01 0.01 0.03 0.00 20 8 -0.07 -0.01 0.01 0.02 0.01 -0.01 0.03 0.00 0.00 19 20 21 A A A Frequencies -- 844.2986 902.6662 938.8689 Red. masses -- 2.1061 1.9955 2.6282 Frc consts -- 0.8845 0.9580 1.3650 IR Inten -- 11.1812 7.4628 0.6862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.12 0.00 -0.08 0.04 -0.11 0.00 0.01 2 1 -0.09 0.06 -0.11 -0.03 0.15 -0.11 0.21 -0.07 0.09 3 1 -0.11 0.13 -0.22 0.10 -0.12 0.33 0.21 -0.19 0.13 4 1 -0.04 0.03 -0.05 0.04 0.07 0.12 -0.08 0.27 -0.48 5 6 0.03 0.01 0.06 -0.08 -0.03 -0.03 -0.14 -0.07 0.04 6 1 -0.02 0.06 0.02 -0.33 0.07 -0.12 -0.19 -0.25 0.17 7 6 0.13 -0.03 0.09 -0.01 0.04 0.15 0.20 -0.04 -0.05 8 1 0.35 -0.01 0.03 0.02 0.12 0.16 0.28 -0.06 -0.07 9 6 -0.08 -0.07 -0.05 -0.04 -0.02 -0.10 0.03 -0.01 0.04 10 1 -0.09 0.20 -0.24 -0.07 -0.01 -0.06 -0.06 0.08 0.03 11 1 0.35 0.08 0.06 -0.14 0.25 -0.05 0.04 -0.20 -0.01 12 6 -0.05 -0.04 -0.01 0.04 -0.10 -0.05 -0.06 0.05 0.01 13 1 -0.15 0.46 -0.13 -0.01 0.05 0.17 -0.08 0.21 -0.13 14 1 0.29 -0.18 0.10 0.25 -0.42 0.31 0.01 0.14 -0.11 15 1 0.21 0.01 0.09 -0.11 0.30 0.03 0.14 -0.11 0.02 16 8 -0.07 -0.04 0.08 0.07 0.06 -0.07 0.08 0.06 -0.13 17 8 0.05 -0.02 -0.03 0.01 0.02 0.04 0.00 0.05 0.08 18 1 0.02 -0.03 0.00 0.01 -0.02 0.01 -0.03 0.00 0.00 19 8 0.01 0.05 -0.01 0.00 0.04 -0.03 0.00 -0.05 0.02 20 8 -0.03 -0.01 0.01 0.01 -0.01 0.00 -0.05 0.00 0.00 22 23 24 A A A Frequencies -- 990.4047 1029.9015 1051.8914 Red. masses -- 5.9089 4.9161 1.5825 Frc consts -- 3.4149 3.0723 1.0317 IR Inten -- 39.2096 5.6094 11.0370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 0.06 0.08 0.06 -0.02 -0.07 0.04 0.03 2 1 0.08 0.16 -0.09 -0.14 -0.14 0.09 0.22 -0.16 0.19 3 1 0.18 -0.19 0.45 -0.22 0.21 -0.38 0.13 -0.11 -0.06 4 1 0.05 0.16 0.04 0.00 -0.29 0.21 -0.09 0.13 -0.42 5 6 0.00 0.12 -0.05 0.02 -0.05 -0.02 0.03 -0.06 -0.03 6 1 -0.04 0.39 -0.24 -0.22 -0.33 0.15 0.44 -0.18 0.08 7 6 0.11 0.18 -0.05 -0.13 -0.03 0.02 -0.05 -0.09 -0.01 8 1 -0.07 0.09 -0.01 -0.17 -0.03 0.03 -0.19 0.08 0.08 9 6 -0.01 0.02 -0.03 -0.01 0.00 -0.01 -0.02 0.00 0.07 10 1 0.12 0.07 -0.03 -0.24 -0.01 0.02 0.04 -0.05 0.01 11 1 -0.06 -0.16 -0.09 0.11 0.12 0.05 0.01 0.37 0.18 12 6 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.05 13 1 0.00 0.03 -0.01 0.00 0.00 0.01 -0.02 0.04 0.12 14 1 0.07 -0.05 0.01 0.03 -0.04 0.03 0.06 -0.18 0.15 15 1 0.05 -0.05 0.02 0.01 0.02 0.01 -0.12 0.24 -0.01 16 8 -0.04 0.04 0.13 -0.04 -0.17 -0.17 0.01 0.05 0.04 17 8 -0.02 -0.10 -0.13 0.04 0.16 0.21 0.00 -0.03 -0.04 18 1 -0.04 0.04 -0.09 0.09 0.00 -0.08 0.07 -0.02 -0.03 19 8 0.26 -0.22 0.05 0.26 -0.01 -0.03 0.07 0.05 -0.02 20 8 -0.29 0.11 0.00 -0.18 0.07 0.00 -0.04 0.01 0.00 25 26 27 A A A Frequencies -- 1076.3082 1092.0715 1128.9161 Red. masses -- 2.0872 2.6564 2.7570 Frc consts -- 1.4246 1.8666 2.0702 IR Inten -- 15.9802 2.2142 19.9532 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.06 -0.02 0.02 -0.05 -0.07 -0.06 0.04 2 1 0.05 -0.20 0.21 -0.03 0.07 -0.09 0.20 0.08 -0.01 3 1 -0.04 0.05 -0.19 -0.01 0.01 -0.06 0.18 -0.19 0.26 4 1 -0.01 -0.14 -0.02 -0.02 0.03 -0.08 0.00 0.24 -0.16 5 6 0.01 0.00 -0.09 0.03 -0.10 0.06 0.12 0.16 -0.06 6 1 0.13 -0.12 0.00 0.09 -0.21 0.13 0.17 0.21 -0.10 7 6 0.06 0.13 -0.06 0.00 0.06 -0.08 0.09 0.03 -0.05 8 1 -0.26 0.25 0.07 0.13 -0.12 -0.18 0.06 0.17 0.01 9 6 0.07 0.07 0.03 -0.17 0.20 -0.02 -0.11 -0.07 0.03 10 1 0.09 0.10 0.14 -0.13 0.33 -0.30 -0.31 0.03 -0.12 11 1 -0.21 0.00 -0.03 -0.22 0.43 0.03 0.29 0.22 0.17 12 6 -0.07 -0.09 -0.05 0.12 -0.14 0.11 0.07 0.04 -0.03 13 1 -0.17 0.43 -0.02 0.15 -0.28 0.04 0.11 -0.27 0.15 14 1 0.35 -0.30 0.15 0.01 -0.06 0.03 -0.15 -0.01 0.06 15 1 0.17 0.13 0.10 0.14 -0.33 0.05 -0.22 0.14 -0.09 16 8 -0.04 -0.06 0.00 0.00 0.03 -0.01 -0.09 -0.14 -0.07 17 8 -0.01 0.03 0.03 0.03 0.00 0.01 0.04 0.05 0.08 18 1 -0.09 0.03 0.03 -0.06 0.03 0.01 -0.04 0.01 0.02 19 8 -0.08 -0.08 0.04 -0.02 -0.05 0.03 -0.07 -0.01 0.03 20 8 0.04 -0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 28 29 30 A A A Frequencies -- 1141.5517 1155.7696 1159.9499 Red. masses -- 2.1654 1.4395 1.6781 Frc consts -- 1.6626 1.1329 1.3303 IR Inten -- 2.5851 25.7822 4.8596 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.02 0.05 0.00 0.02 -0.06 0.02 0.01 2 1 -0.08 -0.10 0.07 -0.09 -0.05 0.04 0.13 -0.03 0.06 3 1 -0.09 0.11 -0.23 -0.08 0.08 -0.09 0.10 -0.08 -0.06 4 1 -0.02 -0.14 0.03 0.02 -0.15 0.15 -0.06 0.10 -0.25 5 6 -0.03 -0.15 0.00 -0.08 0.02 -0.02 0.10 -0.07 -0.03 6 1 -0.17 -0.28 0.09 -0.11 0.04 -0.04 0.15 -0.15 0.04 7 6 0.03 0.17 -0.03 0.03 -0.05 -0.06 -0.04 0.09 0.14 8 1 0.06 0.30 0.01 0.02 0.04 -0.04 -0.23 0.11 0.20 9 6 -0.08 -0.11 0.00 0.00 -0.06 0.11 0.02 -0.06 -0.08 10 1 -0.08 -0.28 0.11 -0.05 0.62 -0.54 -0.01 0.37 -0.37 11 1 0.49 -0.01 0.11 -0.27 -0.09 0.05 -0.23 -0.47 -0.24 12 6 0.04 0.06 -0.06 0.03 0.03 -0.05 0.01 0.03 0.03 13 1 0.09 -0.23 0.13 0.03 -0.06 0.14 0.04 -0.10 -0.06 14 1 -0.17 0.00 0.04 -0.06 -0.06 0.07 -0.07 0.13 -0.09 15 1 -0.26 0.20 -0.11 -0.15 0.21 -0.05 0.01 -0.11 -0.02 16 8 0.02 0.06 0.04 0.01 0.01 0.02 -0.02 0.00 0.00 17 8 0.02 0.00 -0.02 0.01 -0.02 0.00 0.01 0.00 0.02 18 1 -0.04 0.02 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 19 8 -0.02 -0.07 0.04 0.00 0.01 0.01 0.00 -0.01 -0.02 20 8 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1178.6786 1309.0629 1327.9857 Red. masses -- 2.6155 1.3597 1.2827 Frc consts -- 2.1409 1.3728 1.3328 IR Inten -- 4.7051 2.6436 3.4237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.14 -0.03 0.03 0.04 0.00 0.01 0.01 2 1 -0.11 0.40 -0.44 0.13 -0.09 0.13 0.00 -0.01 0.03 3 1 -0.01 -0.03 0.23 0.11 -0.07 -0.06 0.02 -0.01 -0.02 4 1 0.06 0.24 0.06 -0.06 -0.01 -0.10 -0.02 -0.03 -0.05 5 6 0.10 -0.02 0.22 0.06 -0.04 -0.05 0.00 -0.01 0.00 6 1 0.18 -0.10 0.29 -0.22 0.18 -0.23 0.11 0.14 -0.10 7 6 -0.11 0.08 -0.07 -0.10 0.03 0.02 -0.08 0.01 -0.02 8 1 -0.05 0.05 -0.10 0.60 -0.39 -0.31 0.55 0.52 -0.06 9 6 0.08 -0.03 0.10 0.01 0.05 0.06 0.06 -0.08 -0.04 10 1 0.06 0.07 -0.04 0.03 0.01 -0.01 0.03 -0.02 -0.11 11 1 -0.03 -0.15 0.05 0.11 -0.28 -0.01 -0.28 0.43 0.04 12 6 -0.04 0.00 -0.09 0.00 -0.01 -0.05 -0.02 0.00 0.05 13 1 -0.08 0.18 0.10 -0.01 0.01 0.11 -0.03 0.08 -0.16 14 1 0.12 -0.18 0.11 0.05 -0.13 0.09 -0.01 0.15 -0.13 15 1 -0.06 0.30 0.00 0.00 0.11 0.00 0.00 -0.04 0.03 16 8 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 -0.02 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.01 18 1 -0.03 0.02 0.00 -0.07 0.03 0.01 0.07 -0.03 -0.01 19 8 0.00 -0.04 0.02 0.00 -0.01 0.01 0.00 -0.03 0.03 20 8 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1339.9443 1379.9488 1400.0127 Red. masses -- 1.2944 1.3046 1.1429 Frc consts -- 1.3693 1.4637 1.3199 IR Inten -- 2.7928 1.5942 34.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.01 0.02 0.05 0.00 0.00 0.01 2 1 -0.10 -0.05 0.01 -0.09 0.11 -0.03 0.01 0.03 -0.01 3 1 -0.06 0.06 0.07 -0.12 0.07 -0.27 -0.01 0.00 -0.06 4 1 0.02 -0.06 0.07 -0.02 0.05 -0.28 0.00 0.02 -0.04 5 6 -0.13 0.00 0.00 0.00 -0.10 0.10 0.02 -0.01 0.01 6 1 0.85 0.13 -0.03 0.03 0.68 -0.45 -0.15 0.05 -0.05 7 6 -0.01 0.02 0.05 0.03 0.01 -0.02 0.00 -0.03 -0.02 8 1 0.24 0.06 -0.01 -0.30 -0.06 0.06 0.00 0.21 0.04 9 6 -0.03 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.04 0.00 10 1 -0.03 -0.04 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.01 11 1 0.14 -0.30 -0.07 0.00 0.06 0.02 0.06 -0.16 -0.04 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.02 -0.08 0.07 0.00 0.01 0.00 0.02 -0.12 0.08 14 1 0.02 -0.07 0.07 -0.02 0.02 -0.01 0.08 -0.08 0.07 15 1 0.02 -0.01 -0.02 -0.01 0.01 0.00 0.10 -0.05 0.01 16 8 0.01 -0.02 -0.04 0.01 -0.01 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 -0.02 0.00 -0.07 0.03 0.01 0.84 -0.32 -0.11 19 8 0.01 -0.01 0.00 0.00 0.01 0.00 -0.04 -0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.04 37 38 39 A A A Frequencies -- 1408.3891 1423.0838 1430.8723 Red. masses -- 1.2305 1.3111 1.3969 Frc consts -- 1.4380 1.5645 1.6851 IR Inten -- 4.1450 22.1973 31.1405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.04 -0.09 0.10 -0.01 0.01 0.00 2 1 0.01 -0.03 0.02 -0.11 0.42 -0.25 0.06 0.01 0.00 3 1 0.02 0.00 0.03 -0.38 0.14 -0.43 0.05 -0.03 -0.03 4 1 0.00 -0.02 0.03 0.10 0.34 -0.37 -0.02 -0.02 0.03 5 6 0.00 0.00 0.00 -0.01 0.04 -0.06 0.03 0.00 0.02 6 1 0.05 0.01 0.00 0.01 -0.23 0.13 -0.20 0.07 -0.04 7 6 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.02 -0.12 -0.03 8 1 -0.02 -0.11 -0.02 0.16 0.01 -0.03 0.07 0.72 0.18 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 -0.04 0.11 -0.01 10 1 -0.01 0.02 0.03 0.01 0.00 0.02 -0.01 -0.02 0.04 11 1 0.03 -0.07 -0.02 0.03 -0.06 -0.01 0.14 -0.40 -0.11 12 6 0.09 -0.10 0.03 0.01 -0.01 0.00 0.03 -0.04 -0.01 13 1 -0.06 0.56 -0.16 -0.01 0.04 0.00 -0.01 0.08 0.10 14 1 -0.42 0.20 -0.22 -0.03 0.00 -0.01 -0.10 -0.02 -0.01 15 1 -0.44 0.29 -0.03 -0.03 0.02 0.00 -0.01 0.07 0.01 16 8 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.22 -0.09 -0.03 -0.04 0.01 0.01 -0.33 0.13 0.04 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.03 20 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 40 41 42 A A A Frequencies -- 1489.9526 1491.6356 1493.5438 Red. masses -- 1.0427 1.0483 1.0569 Frc consts -- 1.3638 1.3743 1.3890 IR Inten -- 6.6212 2.5712 9.4016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.00 0.00 0.01 2 1 -0.08 -0.14 0.07 0.13 0.40 -0.21 0.03 0.08 -0.04 3 1 -0.14 0.11 0.16 0.42 -0.32 -0.39 0.07 -0.06 -0.08 4 1 0.04 0.13 -0.06 -0.12 -0.42 0.11 -0.02 -0.07 0.02 5 6 0.01 0.00 -0.01 -0.03 0.02 0.01 -0.01 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.08 -0.03 0.05 0.02 -0.01 0.01 7 6 0.00 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 8 1 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.02 -0.03 0.00 9 6 0.00 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.01 0.01 10 1 -0.01 -0.05 -0.07 0.00 -0.01 0.02 -0.02 -0.03 -0.03 11 1 -0.03 0.08 0.00 -0.01 0.05 0.00 0.04 -0.05 0.00 12 6 -0.01 -0.03 -0.04 0.00 0.00 -0.02 -0.03 -0.05 0.02 13 1 -0.07 0.10 0.61 -0.04 0.09 0.23 0.05 -0.30 -0.08 14 1 -0.35 0.16 -0.18 -0.20 0.01 0.02 0.42 0.29 -0.46 15 1 0.50 0.12 0.20 0.16 -0.06 0.03 0.07 0.57 0.24 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1503.8642 1581.5649 3031.2021 Red. masses -- 1.0504 1.0633 1.0409 Frc consts -- 1.3997 1.5670 5.6350 IR Inten -- 5.1140 17.4682 10.2669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.67 0.00 0.06 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.17 0.05 -0.29 -0.01 0.01 0.01 0.00 0.00 0.00 4 1 0.13 0.37 0.51 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.04 0.06 -0.05 0.01 0.03 -0.03 0.00 0.01 0.01 7 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 8 1 -0.02 -0.01 0.00 0.04 0.02 -0.01 -0.04 0.04 -0.12 9 6 0.00 -0.01 0.00 -0.03 -0.04 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.06 0.70 0.69 0.01 0.00 0.00 11 1 -0.02 0.03 0.00 0.10 0.06 0.02 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.02 13 1 0.00 0.00 0.03 0.01 -0.05 0.05 0.77 0.18 0.05 14 1 -0.02 0.01 -0.01 -0.01 0.04 -0.04 -0.05 -0.29 -0.24 15 1 0.03 -0.01 0.01 0.04 0.03 0.02 -0.16 -0.13 0.42 16 8 0.00 0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 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 46 47 48 A A A Frequencies -- 3040.4566 3073.3887 3097.2029 Red. masses -- 1.0843 1.0359 1.0863 Frc consts -- 5.9060 5.7651 6.1397 IR Inten -- 25.9000 10.6154 15.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.01 0.01 2 1 0.00 0.00 0.01 -0.05 0.28 0.42 0.02 -0.08 -0.12 3 1 0.00 0.00 0.00 -0.31 -0.46 0.04 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.63 -0.17 -0.08 0.01 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.07 6 1 0.00 -0.07 -0.09 0.00 0.04 0.05 -0.05 0.57 0.79 7 6 -0.02 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.27 -0.26 0.90 0.00 0.00 0.00 0.04 -0.03 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.11 0.02 0.01 0.00 0.00 0.00 0.03 0.01 0.00 14 1 -0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 15 1 -0.02 -0.02 0.05 0.00 0.00 0.00 0.01 0.01 -0.04 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 0.01 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 -- 3100.2061 3126.2616 3139.8446 Red. masses -- 1.0952 1.0906 1.0962 Frc consts -- 6.2017 6.2800 6.3675 IR Inten -- 8.6590 8.2362 18.5199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.03 3 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 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 0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.01 0.04 9 6 0.00 0.00 0.01 0.01 0.02 -0.06 0.01 0.01 -0.05 10 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.02 0.03 -0.13 -0.13 -0.20 0.74 -0.10 -0.16 0.58 12 6 0.07 0.05 -0.03 0.01 0.03 0.05 0.00 -0.03 -0.07 13 1 -0.55 -0.12 -0.05 -0.14 -0.02 0.00 0.05 0.01 -0.01 14 1 -0.02 -0.24 -0.22 -0.07 -0.43 -0.36 0.07 0.50 0.41 15 1 -0.22 -0.21 0.67 0.07 0.07 -0.19 -0.14 -0.13 0.39 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 -- 3151.7995 3163.3309 3828.8236 Red. masses -- 1.1025 1.1023 1.0685 Frc consts -- 6.4525 6.4987 9.2287 IR Inten -- 10.1613 12.1044 46.2384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.03 -0.01 -0.08 -0.05 0.00 0.00 0.00 2 1 0.01 -0.16 -0.23 -0.08 0.43 0.67 0.00 0.00 0.00 3 1 0.33 0.52 -0.05 0.31 0.46 -0.06 0.00 0.00 0.00 4 1 0.70 -0.19 -0.08 -0.15 0.03 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 -0.01 0.07 0.10 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.03 -0.01 -0.01 0.04 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.51 0.78 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 -0.02 -0.03 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 859.720071352.662591934.58495 X 0.99363 -0.11110 0.01868 Y 0.11117 0.99380 -0.00313 Z -0.01822 0.00519 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10075 0.06403 0.04477 Rotational constants (GHZ): 2.09922 1.33421 0.93288 1 imaginary frequencies ignored. Zero-point vibrational energy 419021.4 (Joules/Mol) 100.14852 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 83.04 159.83 205.94 258.54 285.71 (Kelvin) 292.29 315.59 407.29 444.74 465.47 527.88 651.37 739.11 793.30 836.08 1016.52 1194.93 1214.76 1298.73 1350.82 1424.97 1481.80 1513.44 1548.57 1571.25 1624.26 1642.44 1662.89 1668.91 1695.85 1883.45 1910.67 1927.88 1985.44 2014.30 2026.36 2047.50 2058.70 2143.71 2146.13 2148.87 2163.72 2275.52 4361.22 4374.53 4421.92 4456.18 4460.50 4497.99 4517.53 4534.73 4551.32 5508.82 Zero-point correction= 0.159597 (Hartree/Particle) Thermal correction to Energy= 0.169973 Thermal correction to Enthalpy= 0.170917 Thermal correction to Gibbs Free Energy= 0.123518 Sum of electronic and zero-point Energies= -497.656015 Sum of electronic and thermal Energies= -497.645639 Sum of electronic and thermal Enthalpies= -497.644695 Sum of electronic and thermal Free Energies= -497.692093 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.659 37.521 99.759 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.199 Vibrational 104.882 31.559 28.568 Vibration 1 0.596 1.974 4.534 Vibration 2 0.607 1.940 3.250 Vibration 3 0.616 1.910 2.762 Vibration 4 0.629 1.867 2.332 Vibration 5 0.637 1.842 2.146 Vibration 6 0.639 1.835 2.104 Vibration 7 0.647 1.812 1.965 Vibration 8 0.682 1.705 1.515 Vibration 9 0.698 1.656 1.367 Vibration 10 0.708 1.628 1.292 Vibration 11 0.740 1.540 1.093 Vibration 12 0.811 1.355 0.788 Vibration 13 0.869 1.220 0.625 Vibration 14 0.907 1.137 0.541 Vibration 15 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.153332D-56 -56.814368 -130.819916 Total V=0 0.393478D+17 16.594920 38.211216 Vib (Bot) 0.231428D-70 -70.635584 -162.644443 Vib (Bot) 1 0.357871D+01 0.553726 1.275002 Vib (Bot) 2 0.184330D+01 0.265596 0.611557 Vib (Bot) 3 0.141940D+01 0.152104 0.350233 Vib (Bot) 4 0.111785D+01 0.048382 0.111403 Vib (Bot) 5 0.100466D+01 0.002020 0.004652 Vib (Bot) 6 0.980333D+00 -0.008626 -0.019863 Vib (Bot) 7 0.902042D+00 -0.044773 -0.103094 Vib (Bot) 8 0.678076D+00 -0.168722 -0.388496 Vib (Bot) 9 0.612041D+00 -0.213219 -0.490956 Vib (Bot) 10 0.579837D+00 -0.236694 -0.545008 Vib (Bot) 11 0.497266D+00 -0.303411 -0.698631 Vib (Bot) 12 0.377954D+00 -0.422562 -0.972984 Vib (Bot) 13 0.316020D+00 -0.500286 -1.151950 Vib (Bot) 14 0.284246D+00 -0.546305 -1.257914 Vib (Bot) 15 0.261938D+00 -0.581802 -1.339649 Vib (V=0) 0.593887D+03 2.773704 6.386688 Vib (V=0) 1 0.411347D+01 0.614208 1.414266 Vib (V=0) 2 0.240991D+01 0.382001 0.879589 Vib (V=0) 3 0.200489D+01 0.302090 0.695589 Vib (V=0) 4 0.172457D+01 0.236682 0.544979 Vib (V=0) 5 0.162221D+01 0.210106 0.483787 Vib (V=0) 6 0.160048D+01 0.204250 0.470303 Vib (V=0) 7 0.153135D+01 0.185074 0.426149 Vib (V=0) 8 0.134249D+01 0.127911 0.294525 Vib (V=0) 9 0.129031D+01 0.110695 0.254885 Vib (V=0) 10 0.126564D+01 0.102312 0.235581 Vib (V=0) 11 0.120518D+01 0.081050 0.186626 Vib (V=0) 12 0.112678D+01 0.051838 0.119361 Vib (V=0) 13 0.109150D+01 0.038022 0.087550 Vib (V=0) 14 0.107515D+01 0.031469 0.072459 Vib (V=0) 15 0.106446D+01 0.027128 0.062464 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.536925D+06 5.729914 13.193614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000707 0.000001029 -0.000001040 2 1 0.000000904 -0.000000067 -0.000000214 3 1 -0.000001008 0.000000447 0.000000145 4 1 -0.000000395 -0.000001056 -0.000000752 5 6 0.000002399 0.000002406 0.000000116 6 1 0.000001513 0.000000516 -0.000000041 7 6 -0.000008355 -0.000016097 0.000002995 8 1 0.000001017 0.000000180 -0.000000262 9 6 0.000000020 -0.000001928 0.000004320 10 1 0.000001757 0.000001138 -0.000005752 11 1 -0.000000078 -0.000000333 0.000000072 12 6 0.000003385 0.000000585 0.000000797 13 1 0.000000063 0.000000096 0.000000272 14 1 -0.000000543 -0.000000064 0.000000784 15 1 -0.000000205 0.000000239 0.000000651 16 8 0.000000166 0.000013226 0.000019416 17 8 -0.000008515 -0.000014279 -0.000014971 18 1 -0.000005269 0.000001710 -0.000005075 19 8 0.000068342 -0.000001710 -0.000003039 20 8 -0.000054490 0.000013963 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068342 RMS 0.000012511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061913 RMS 0.000008053 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.18524 0.00164 0.00257 0.00292 0.00541 Eigenvalues --- 0.00912 0.01325 0.02595 0.03222 0.04095 Eigenvalues --- 0.04342 0.04516 0.04961 0.05644 0.05739 Eigenvalues --- 0.05778 0.06483 0.07191 0.08044 0.09880 Eigenvalues --- 0.11595 0.12089 0.12556 0.13570 0.14553 Eigenvalues --- 0.14861 0.15434 0.16194 0.18930 0.19299 Eigenvalues --- 0.20426 0.24232 0.24803 0.24875 0.27044 Eigenvalues --- 0.29091 0.29885 0.31518 0.32423 0.32870 Eigenvalues --- 0.33302 0.34077 0.34165 0.34476 0.34645 Eigenvalues --- 0.34721 0.34905 0.35119 0.35272 0.42542 Eigenvalues --- 0.52562 0.55694 0.73997 1.56305 Eigenvectors required to have negative eigenvalues: R13 R17 A12 A14 D25 1 0.94723 -0.17500 -0.07253 -0.06980 0.06369 A18 D33 D35 D26 R12 1 0.06158 -0.05843 0.05805 -0.05643 0.05353 Angle between quadratic step and forces= 80.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029007 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R2 2.05590 0.00000 0.00000 0.00000 0.00000 2.05590 R3 2.05769 0.00000 0.00000 0.00000 0.00000 2.05769 R4 2.86584 0.00000 0.00000 -0.00001 -0.00001 2.86583 R5 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R6 2.93666 0.00000 0.00000 0.00001 0.00001 2.93667 R7 2.67974 0.00000 0.00000 0.00000 0.00000 2.67974 R8 2.06765 0.00000 0.00000 0.00000 0.00000 2.06765 R9 2.85123 0.00000 0.00000 0.00000 0.00000 2.85124 R10 2.68659 -0.00002 0.00000 -0.00006 -0.00006 2.68652 R11 2.05588 0.00000 0.00000 0.00000 0.00000 2.05588 R12 2.83644 0.00000 0.00000 0.00000 0.00000 2.83644 R13 2.24922 0.00000 0.00000 -0.00002 -0.00002 2.24920 R14 2.06727 0.00000 0.00000 0.00000 0.00000 2.06727 R15 2.05740 0.00000 0.00000 0.00000 0.00000 2.05740 R16 2.06106 0.00000 0.00000 0.00000 0.00000 2.06106 R17 2.62714 -0.00003 0.00000 -0.00007 -0.00007 2.62706 R18 1.81909 0.00000 0.00000 0.00001 0.00001 1.81911 R19 2.69326 0.00006 0.00000 0.00018 0.00018 2.69344 A1 1.89544 0.00000 0.00000 0.00001 0.00001 1.89545 A2 1.89336 0.00000 0.00000 0.00000 0.00000 1.89336 A3 1.95136 0.00000 0.00000 -0.00002 -0.00002 1.95134 A4 1.90273 0.00000 0.00000 0.00000 0.00000 1.90273 A5 1.91576 0.00000 0.00000 0.00000 0.00000 1.91577 A6 1.90451 0.00000 0.00000 0.00001 0.00001 1.90453 A7 1.92173 0.00000 0.00000 0.00000 0.00000 1.92173 A8 1.99787 0.00000 0.00000 0.00001 0.00001 1.99787 A9 1.98493 0.00000 0.00000 0.00001 0.00001 1.98493 A10 1.89372 0.00000 0.00000 0.00000 0.00000 1.89372 A11 1.80271 0.00000 0.00000 0.00000 0.00000 1.80272 A12 1.85056 0.00000 0.00000 -0.00001 -0.00001 1.85055 A13 1.87550 0.00000 0.00000 -0.00003 -0.00003 1.87546 A14 1.95728 -0.00001 0.00000 -0.00003 -0.00003 1.95725 A15 1.83376 0.00001 0.00000 0.00000 0.00000 1.83376 A16 1.91413 0.00000 0.00000 0.00000 0.00000 1.91413 A17 1.90423 0.00000 0.00000 0.00003 0.00003 1.90425 A18 1.97480 0.00000 0.00000 0.00003 0.00003 1.97483 A19 1.96382 0.00000 0.00000 0.00000 0.00000 1.96382 A20 2.06047 0.00000 0.00000 0.00003 0.00003 2.06049 A21 2.01278 0.00000 0.00000 0.00000 0.00000 2.01279 A22 1.91646 0.00000 0.00000 0.00001 0.00001 1.91647 A23 1.94640 0.00000 0.00000 0.00000 0.00000 1.94639 A24 1.93920 0.00000 0.00000 0.00000 0.00000 1.93921 A25 1.88658 0.00000 0.00000 -0.00001 -0.00001 1.88657 A26 1.88191 0.00000 0.00000 0.00000 0.00000 1.88191 A27 1.89133 0.00000 0.00000 0.00000 0.00000 1.89133 A28 1.90134 0.00000 0.00000 0.00002 0.00002 1.90136 A29 1.75256 -0.00001 0.00000 0.00002 0.00002 1.75258 A30 1.88204 0.00000 0.00000 0.00001 0.00001 1.88205 A31 1.76813 0.00001 0.00000 0.00001 0.00001 1.76813 D1 -3.08364 0.00000 0.00000 -0.00049 -0.00049 -3.08413 D2 -0.94492 0.00000 0.00000 -0.00048 -0.00048 -0.94540 D3 1.18616 0.00000 0.00000 -0.00050 -0.00050 1.18566 D4 -0.97904 0.00000 0.00000 -0.00049 -0.00049 -0.97952 D5 1.15969 0.00000 0.00000 -0.00048 -0.00048 1.15921 D6 -2.99242 0.00000 0.00000 -0.00049 -0.00049 -2.99291 D7 1.10508 0.00000 0.00000 -0.00048 -0.00048 1.10460 D8 -3.03938 0.00000 0.00000 -0.00048 -0.00048 -3.03986 D9 -0.90831 0.00000 0.00000 -0.00049 -0.00049 -0.90880 D10 -2.88678 0.00000 0.00000 -0.00016 -0.00016 -2.88694 D11 1.29162 0.00000 0.00000 -0.00012 -0.00012 1.29150 D12 -0.86042 0.00000 0.00000 -0.00015 -0.00015 -0.86057 D13 -0.73293 0.00000 0.00000 -0.00016 -0.00016 -0.73309 D14 -2.83771 0.00000 0.00000 -0.00012 -0.00012 -2.83783 D15 1.29343 0.00000 0.00000 -0.00014 -0.00014 1.29328 D16 1.19365 0.00000 0.00000 -0.00016 -0.00016 1.19348 D17 -0.91114 0.00000 0.00000 -0.00012 -0.00012 -0.91126 D18 -3.06318 0.00000 0.00000 -0.00015 -0.00015 -3.06333 D19 -0.97426 -0.00001 0.00000 -0.00004 -0.00004 -0.97430 D20 -3.05676 -0.00001 0.00000 -0.00004 -0.00004 -3.05680 D21 1.23634 -0.00001 0.00000 -0.00004 -0.00004 1.23630 D22 -1.52612 0.00000 0.00000 0.00022 0.00022 -1.52590 D23 2.34474 0.00000 0.00000 0.00018 0.00018 2.34492 D24 2.67480 0.00000 0.00000 0.00028 0.00028 2.67508 D25 0.26248 0.00000 0.00000 0.00024 0.00024 0.26271 D26 0.54441 0.00000 0.00000 0.00023 0.00023 0.54464 D27 -1.86792 0.00000 0.00000 0.00019 0.00019 -1.86773 D28 -3.04900 0.00000 0.00000 -0.00007 -0.00007 -3.04907 D29 -1.04251 0.00000 0.00000 -0.00009 -0.00009 -1.04260 D30 1.09341 0.00000 0.00000 -0.00006 -0.00006 1.09335 D31 1.17149 0.00000 0.00000 0.00008 0.00008 1.17157 D32 -3.02096 0.00000 0.00000 0.00007 0.00007 -3.02089 D33 -0.90886 0.00000 0.00000 0.00007 0.00007 -0.90879 D34 -1.22104 0.00000 0.00000 0.00003 0.00003 -1.22101 D35 0.86970 0.00000 0.00000 0.00003 0.00003 0.86972 D36 2.98180 0.00000 0.00000 0.00002 0.00002 2.98183 D37 -0.90825 -0.00001 0.00000 0.00002 0.00002 -0.90823 D38 1.89641 0.00000 0.00000 -0.00065 -0.00065 1.89576 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001030 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.158146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0871 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5165 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.554 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4181 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0942 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5088 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4217 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(9,12) 1.501 -DE/DX = 0.0 ! ! R13 R(10,17) 1.1902 -DE/DX = 0.0 ! ! R14 R(12,13) 1.094 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0887 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0907 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3902 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9626 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4252 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.6009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4817 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.8045 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0186 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.7652 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.1206 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.1071 -DE/DX = 0.0 ! ! A8 A(1,5,7) 114.4694 -DE/DX = 0.0 ! ! A9 A(1,5,16) 113.7279 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.5024 -DE/DX = 0.0 ! ! A11 A(6,5,16) 103.2879 -DE/DX = 0.0 ! ! A12 A(7,5,16) 106.0293 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.458 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.1437 -DE/DX = 0.0 ! ! A15 A(5,7,19) 105.0666 -DE/DX = 0.0 ! ! A16 A(8,7,9) 109.6717 -DE/DX = 0.0 ! ! A17 A(8,7,19) 109.1043 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.1479 -DE/DX = 0.0 ! ! A19 A(7,9,11) 112.5186 -DE/DX = 0.0 ! ! A20 A(7,9,12) 118.0561 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.3239 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.8053 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.5203 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.1082 -DE/DX = 0.0 ! ! A25 A(13,12,14) 108.0929 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.8254 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.3651 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.9388 -DE/DX = 0.0 ! ! A29 A(10,17,16) 100.4145 -DE/DX = 0.0 ! ! A30 A(7,19,20) 107.8331 -DE/DX = 0.0 ! ! A31 A(18,20,19) 101.3062 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -176.6798 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -54.1397 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 67.9619 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -56.0948 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 66.4453 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) -171.4531 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 63.3162 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -174.1437 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -52.0421 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -165.4003 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 74.0045 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -49.2986 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -41.9937 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -162.5889 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 74.108 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 68.3908 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -52.2043 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -175.5074 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -55.8213 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -175.1393 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) 70.8369 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -87.4405 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 134.3434 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 153.2548 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) 15.0387 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) 31.1923 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -107.0238 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) -174.6947 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -59.7316 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) 62.6478 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 67.1214 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -173.0885 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -52.0737 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -69.9602 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 49.8299 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 170.8448 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) -52.0387 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) 108.6561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-NODE216\Freq\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Freq\\Titel\\0,2\C,1.490970275,-1.5436145583,0.7258266853\H,1.3927038 165,-0.9513731615,1.6320726333\H,0.9060764945,-2.453702901,0.840897689 5\H,2.5393230864,-1.8092174085,0.5990301079\C,1.0197786218,-0.78251470 69,-0.4983416766\H,1.0750825778,-1.420623828,-1.3807069024\C,-0.423431 4263,-0.2167945801,-0.3885283353\H,-0.741384324,0.0692650552,-1.395625 373\C,-0.4968249654,0.9805854769,0.5265659942\H,0.7980051551,1.3205173 157,0.517824542\H,-0.6515169316,0.7012951485,1.5665911121\C,-1.2726767 632,2.1782640107,0.061200382\H,-2.3368601107,1.9312784588,0.0042288836 \H,-1.156722767,3.0189132798,0.7432533171\H,-0.949615861,2.4940725708, -0.9315000037\O,1.8467523666,0.3177750883,-0.8394663665\O,1.9491504903 ,1.1630480324,0.2595059735\H,-2.9301250863,-1.3862708173,-0.6859804967 \O,-1.2159551037,-1.3098803859,0.056717683\O,-2.577671545,-0.889229089 7,0.0592511508\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8156116\S2= 0.758609\S2-1=0.\S2A=0.750042\RMSD=3.818e-09\RMSF=1.251e-05\ZeroPoint= 0.1595968\Thermal=0.1699727\Dipole=-0.9601591,-0.4168651,-0.3800092\Di poleDeriv=0.0283282,0.0603632,-0.0603491,0.029954,-0.0308229,0.0637675 ,-0.0059489,0.0707642,-0.0648242,0.0509537,0.0312104,0.0240072,0.01614 03,0.0254437,-0.0907722,0.0056155,-0.0338381,-0.0369155,0.0468883,-0.0 941002,0.0074369,-0.0517709,-0.0446068,0.0201553,-0.0088114,0.0172261, 0.0693554,-0.1041371,0.0774832,-0.0023445,0.0294585,0.0652066,0.010452 ,0.0204312,0.0139294,0.0522865,0.4778762,-0.0341579,-0.0338448,-0.1792 8,0.5162504,-0.045454,0.0389189,-0.1479304,0.3261074,0.0546096,0.00854 6,-0.0015558,0.0196924,-0.0395793,-0.0541416,0.0010181,-0.0560922,-0.0 71052,0.1072405,0.2942179,0.0568293,0.5596866,0.2997411,-0.1013871,0.0 994619,-0.0414104,0.273051,-0.023167,0.0208448,-0.0831639,-0.0505741,- 0.0071112,0.0418761,-0.0469739,0.0486885,-0.1117036,0.8740415,-0.31434 1,-0.159818,0.059184,0.0210562,-0.0763017,-0.0038883,-0.0836975,0.0405 26,-0.862171,0.3387855,0.2190229,-0.0410821,0.1671388,0.0039979,0.1759 321,-0.0703339,0.067672,-0.0304221,0.069129,0.0518498,-0.0047445,0.011 4767,0.0676123,-0.037501,0.0409129,-0.0502437,-0.2477314,0.1846567,0.0 271963,-0.0545165,0.0646691,0.034123,-0.033647,0.0153878,0.0638391,-0. 1061096,0.0122426,-0.0099903,0.0460034,0.0158466,-0.0121127,-0.0450313 ,0.0289808,0.0792303,0.0920857,-0.0253412,-0.0296015,0.0280245,-0.0789 551,-0.072819,-0.0213532,-0.0981178,-0.0009573,0.063656,-0.0211114,0.0 629164,0.034002,0.0335285,0.0122093,0.0357527,0.0632126,-0.0821775,-0. 3525527,-0.1005768,-0.0090133,0.4236526,-0.5069001,-0.0355504,0.516355 2,-0.0882735,-0.3612716,0.254758,-0.2490561,-0.0954414,-0.5913359,-0.0 885843,0.1861014,-0.683379,0.2605434,0.0112444,0.2682148,0.0381926,0.0 100734,0.0582825,0.2765943,-0.0685499,0.0059757,-0.0594078,0.1979092,- 0.1299963,-0.1356655,-0.0081121,-0.2777739,-0.4221192,0.0178433,0.0322 925,0.0108507,-0.2546794,-0.4623652,-0.1613219,0.0339025,-0.0530027,-0 .2782732,0.0989505,-0.0452197,0.1086052,-0.1473964\Polar=108.0166654,- 6.6428207,87.2996224,-1.4252033,2.396136,71.8161959\PG=C01 [X(C5H11O4) ]\NImag=1\\0.57911625,0.02222541,0.55564229,-0.02831008,0.04606986,0.5 2437518,-0.05069987,0.01611611,0.02147886,0.05034787,0.01593854,-0.130 32932,-0.12738392,-0.01832771,0.14019271,0.02107793,-0.12427798,-0.236 09099,-0.02105811,0.13618073,0.25682349,-0.12627811,-0.12487155,0.0147 3419,0.00148992,0.00436039,-0.00081312,0.13443678,-0.12210815,-0.23897 703,0.02424542,-0.00878469,-0.01358808,0.00294387,0.13513528,0.2573176 1,0.01326130,0.02286772,-0.05025356,-0.01553526,-0.02208099,0.00453887 ,-0.01492677,-0.02760436,0.05310464,-0.29838492,0.06406192,0.03201837, -0.00129924,-0.00027439,-0.00002376,-0.01398202,0.00493826,0.00175203, 0.32249538,0.06242711,-0.06221264,-0.00949742,0.01752136,-0.00445647,- 0.00108025,-0.02633282,0.00890409,0.00302031,-0.07053982,0.06357812,0. 03421487,-0.00927641,-0.05194758,0.02643796,-0.00490053,-0.00222842,0. 00266785,-0.00139152,-0.00173511,-0.03372457,0.00688500,0.05476939,-0. 09392232,0.01893613,-0.03345212,-0.00018868,-0.00233380,0.00278622,0.0 0519354,-0.00927477,0.01719246,-0.01120127,0.01765495,-0.02928322,0.42 096637,0.02428431,-0.09995026,0.03761881,-0.00824944,0.01224770,-0.016 64523,0.00909479,-0.01273194,0.02076355,0.00218879,-0.00721055,0.00810 461,-0.01459692,0.51365840,-0.03964372,0.03316227,-0.16391600,-0.01002 941,0.01583146,-0.02336213,0.00071302,-0.00203787,-0.00018127,0.001690 04,-0.00113743,0.00242420,0.00347446,0.07892402,0.60603740,0.00126209, -0.00518245,-0.00896308,0.00025745,0.00092563,-0.00159855,0.00048882,0 .00000725,0.00059698,0.00020522,-0.00056717,0.00011587,-0.04927297,0.0 1321905,0.01726929,0.05808733,-0.00046644,0.01111399,0.01584881,0.0015 7675,-0.00153073,0.00346993,-0.00028931,0.00073732,-0.00071608,-0.0001 3133,0.00039570,-0.00071240,0.00831291,-0.13389770,-0.11860792,-0.0070 6758,0.15760833,0.00145702,-0.01379373,-0.02186712,-0.00207400,0.00314 972,-0.00298803,0.00042230,0.00019991,0.00053992,-0.00043095,-0.000084 65,0.00082557,0.01291021,-0.12796699,-0.22747093,-0.01118164,0.1325334 4,0.24176188,-0.01152811,0.00843112,-0.00215813,0.00033302,-0.00028270 ,0.00057424,0.00050744,-0.00020307,-0.00017451,0.00075489,0.00011493,- 0.00044014,-0.11357701,0.04630122,-0.00247467,-0.00429284,0.00285910,- 0.00201231,0.43968553,0.01689037,-0.00508522,-0.00168842,-0.00067224,0 .00102855,-0.00018415,0.00002990,-0.00108825,0.00020168,-0.00046821,-0 .00120492,0.00301716,0.03049592,-0.08585288,-0.00689675,0.02061230,-0. 00654609,-0.00045451,-0.01817332,0.46925171,-0.02631407,0.00894188,0.0 0290900,-0.00043819,-0.00072834,0.00026944,0.00048079,0.00008583,0.000 66707,-0.00178877,0.00354952,-0.00461457,-0.01137459,-0.00214132,-0.08 031593,0.02449721,-0.00931167,-0.00144696,0.05696538,-0.03777685,0.581 21535,-0.00495320,0.00063499,0.00216692,0.00015012,-0.00019536,0.00014 189,0.00011005,0.00005262,0.00011895,-0.00050226,0.00099522,-0.0013062 6,-0.01230345,0.01018734,-0.02766613,0.00111882,0.00017656,0.00017801, -0.07290434,0.01920519,-0.07629689,0.08000077,0.00154918,-0.00013179,- 0.00058737,-0.00000272,-0.00003725,0.00002604,-0.00018016,0.00013456,- 0.00003606,0.00020913,-0.00021095,0.00038354,0.00650288,-0.00399815,0. 01073954,0.00015025,-0.00004260,0.00040631,0.01511318,-0.06025820,0.05 110475,-0.01823495,0.08141033,0.00108797,0.00012818,0.00070863,0.00016 990,-0.00009849,0.00018243,-0.00003736,0.00001274,-0.00010080,0.000096 96,-0.00008446,0.00017817,0.00258853,-0.00167753,0.00241169,-0.0002007 3,0.00013049,0.00119685,-0.07478607,0.05145899,-0.26400422,0.07374274, -0.06183118,0.28681541,-0.00134562,-0.00154122,-0.00004553,0.00074345, 0.00054095,-0.00000886,0.00002691,-0.00073566,0.00051023,-0.00015075,0 .00069950,-0.00006640,0.00427717,0.03062131,0.01420584,-0.00619607,0.0 0045719,0.00046756,-0.05760547,0.01538898,0.00084154,0.00329564,-0.003 62985,-0.00570026,0.23090180,-0.00216339,-0.00007607,0.00030961,0.0005 2785,-0.00025639,0.00010650,0.00004762,-0.00016271,-0.00000089,-0.0002 8509,0.00061468,-0.00041571,0.01969335,-0.01048724,-0.01192329,-0.0002 6241,-0.00049537,-0.00002798,-0.00004011,-0.13126484,-0.05163001,0.002 99338,0.00439250,0.00292639,-0.09412868,0.45618762,-0.00068277,0.00072 044,0.00215000,-0.00023779,-0.00033054,-0.00007429,0.00002527,0.000131 11,0.00010054,-0.00011132,0.00009866,-0.00066032,0.01059878,-0.0001325 3,-0.00201587,-0.00081015,0.00039182,0.00106009,-0.00752806,-0.0486107 4,-0.13917927,0.00261456,-0.02542333,-0.02079381,-0.02273176,-0.040208 94,0.57461921,0.00090383,0.00175635,0.00111357,-0.00071804,0.00033495, -0.00076468,-0.00003185,0.00066360,-0.00075915,0.00021091,-0.00076237, -0.00001437,-0.00117990,-0.01214445,0.00410415,0.00084861,0.00017630,- 0.00006021,-0.02279655,0.00194602,0.00365043,-0.00007818,-0.00134342,- 0.00138191,0.11333367,0.02982314,0.00160271,-0.11658512,0.00011853,-0. 00054950,0.00010357,0.00009019,-0.00054370,0.00059424,-0.00008110,0.00 028414,0.00012613,-0.00006574,0.00023893,0.00004739,0.00345476,-0.0031 9058,-0.00345296,-0.00017785,0.00044860,0.00037055,-0.01266801,-0.0041 9824,-0.00138183,0.00065000,-0.00001806,-0.00011372,-0.01582606,-0.027 06173,-0.00229917,-0.00088688,0.06841378,-0.00026134,-0.00029959,0.000 44217,0.00008737,0.00032698,-0.00032159,0.00006741,-0.00021927,0.00000 638,-0.00005937,0.00002424,-0.00017289,0.00263128,0.00126405,0.0000728 2,-0.00051266,0.00036858,-0.00004558,-0.00592688,-0.00409712,-0.001166 64,0.00038020,0.00016195,-0.00030338,-0.02812260,-0.00904727,-0.026736 04,0.02803778,0.02429696,0.06018983,0.00010417,0.00032564,0.00029944,- 0.00066697,0.00051151,-0.00028688,0.00001581,-0.00000767,-0.00014525,0 .00002630,-0.00020194,-0.00020410,0.00002081,-0.00255125,-0.00000592,0 .00024037,0.00019424,-0.00005530,0.00064006,-0.00278125,-0.00011534,0. 00046823,-0.00024425,-0.00064983,-0.03590257,-0.00442228,0.05122629,-0 .01590093,-0.00343913,0.01517813,0.03826817,0.00031530,-0.00008322,0.0 0029536,0.00047659,-0.00025132,0.00005723,0.00001711,-0.00003132,-0.00 003863,-0.00003823,-0.00004146,0.00010005,0.00006579,-0.00041654,-0.00 054334,0.00038841,-0.00007102,0.00011450,0.00306125,0.00745426,-0.0252 3374,0.00009162,-0.00370538,-0.00271317,-0.00100674,-0.06789893,0.0701 5338,-0.00556949,-0.00119639,0.00531478,0.00247439,0.07080650,0.000008 03,0.00003219,-0.00031110,0.00009553,0.00008655,0.00037972,0.00000424, 0.00001989,-0.00001193,0.00000563,0.00004822,0.00023733,-0.00037835,-0 .00089326,-0.00080772,0.00039236,-0.00009730,0.00011513,0.00302767,0.0 0743508,-0.01771597,0.00044383,-0.00284654,-0.00132453,0.04019393,0.06 397500,-0.30030804,-0.00306436,0.00060192,-0.00086624,-0.04430529,-0.0 7162649,0.32125973,0.00064379,0.00041929,0.00010936,-0.00032182,-0.000 13482,-0.00001632,-0.00004538,0.00026483,-0.00011075,0.00008680,-0.000 24944,-0.00001789,-0.00213427,-0.00290612,0.00043897,0.00060147,0.0002 9625,-0.00008761,0.00126196,0.00314079,0.00216794,0.00013866,-0.000365 27,0.00005665,-0.08776298,0.07105735,-0.02576331,-0.03362175,0.0123915 0,-0.00079307,0.00529449,-0.00579991,0.00275298,0.50874311,0.00036471, 0.00025103,-0.00029980,-0.00007322,-0.00004195,0.00014200,-0.00002657, 0.00013839,-0.00007147,0.00009226,-0.00010178,0.00019889,-0.00404133,- 0.00379678,-0.00073097,0.00087515,-0.00001704,-0.00004936,0.01809253,- 0.02210747,0.00363011,-0.00012217,0.00142124,0.00189406,0.06121471,-0. 16205702,0.03416078,-0.00242067,0.00093275,0.00061667,0.00629562,-0.00 403900,0.00139733,0.03033823,0.52310049,-0.00001354,0.00008402,-0.0004 8575,0.00013135,0.00002581,0.00025945,-0.00002530,0.00004160,-0.000024 23,0.00006715,0.00002560,0.00025420,-0.00073054,-0.00349502,-0.0022074 0,0.00100187,-0.00033565,-0.00022036,0.01288681,-0.01394489,0.00839818 ,0.00037277,-0.00139604,0.00130781,-0.02088488,0.03562721,-0.10014774, -0.00408363,0.00128742,0.00002853,-0.01906714,0.02278308,-0.00540784,- 0.01659750,0.02957201,0.56859866,0.00015976,0.00000302,-0.00004304,-0. 00000371,-0.00004492,0.00004460,-0.00000820,0.00005693,-0.00001398,0.0 0001008,-0.00003104,0.00003576,-0.00068872,-0.00047442,0.00026719,0.00 002085,0.00006050,0.00002417,0.00098825,-0.00057744,-0.00105261,-0.000 06523,0.00026910,0.00041244,-0.01929266,0.00205269,-0.00268989,0.00070 279,0.00173517,-0.00078012,0.00064467,0.00029173,-0.00002117,-0.287671 50,-0.06324154,-0.01013439,0.31629819,-0.00020263,-0.00011072,-0.00001 123,0.00006661,0.00005260,-0.00003800,0.00002945,-0.00012634,0.0000550 1,-0.00004018,0.00005573,-0.00003118,0.00069804,0.00123363,-0.00012804 ,-0.00016275,-0.00010941,-0.00000568,-0.00010029,0.00076140,0.00063451 ,-0.00020878,0.00003891,-0.00036736,0.02499407,0.00188018,0.00210995,0 .00556838,-0.00153368,-0.00007361,-0.00105359,0.00046346,-0.00019227,- 0.05748129,-0.05722671,-0.00379056,0.06290044,0.06247210,-0.00002708,0 .00004903,0.00005352,-0.00002178,-0.00002744,0.00000197,-0.00000161,0. 00003095,-0.00000784,-0.00000675,-0.00000012,-0.00002016,-0.00003247,- 0.00012312,-0.00004201,0.00002522,0.00003186,-0.00000514,-0.00023039,- 0.00013589,0.00037310,0.00003819,0.00003504,-0.00014938,-0.01029124,-0 .00047572,-0.00129387,-0.00147942,0.00090132,0.00044952,0.00068120,-0. 00004154,0.00021476,-0.01227012,-0.00464271,-0.04551789,0.01424194,0.0 0208078,0.04566622,-0.00001433,-0.00006717,0.00003172,0.00002780,0.000 01495,-0.00001997,0.00000583,-0.00002650,0.00001009,-0.00001853,0.0000 1552,-0.00001385,0.00021944,0.00062804,0.00030880,-0.00020651,0.000022 12,0.00004947,-0.00078885,0.00215898,-0.00214260,-0.00002438,-0.000075 99,-0.00007463,-0.00069984,0.01504109,0.01329629,0.00183872,0.00029838 ,0.00016641,0.00031764,-0.00078407,-0.00027841,-0.04910098,-0.02533711 ,-0.02011919,-0.00213847,-0.02391608,-0.02058098,0.05151781,0.00012006 ,0.00002264,-0.00013527,-0.00001621,0.00000331,0.00002983,-0.00001953, 0.00001269,-0.00001259,0.00004245,-0.00002366,0.00007214,-0.00106670,- 0.00082767,-0.00054305,0.00034072,-0.00009375,-0.00004383,0.00348427,- 0.00206270,0.00291376,-0.00010472,0.00013824,0.00023822,-0.00252978,-0 .01875624,-0.01735879,-0.00085546,0.00012097,-0.00004094,-0.00041174,0 .00064798,0.00045599,-0.02353677,-0.20595369,-0.12983983,-0.00056925,- 0.00542540,-0.00425165,0.02292496,0.22435099,0.00005617,-0.00001128,0. 00002987,-0.00001759,-0.00000141,-0.00001767,-0.00000440,0.00000841,-0 .00000102,0.00000836,-0.00001837,-0.00001028,0.00036995,0.00039132,0.0 0053839,-0.00018022,0.00007980,0.00000964,-0.00257483,0.00156671,-0.00 065774,0.00006270,0.00022091,0.00048319,0.00213054,0.00969486,0.008358 94,-0.00031068,-0.00014224,0.00017289,0.00062681,-0.00047719,0.0005530 8,-0.01924925,-0.13099791,-0.15782234,0.00021317,0.00008181,-0.0010970 9,0.02263279,0.14245653,0.16601586,-0.00014330,-0.00006181,-0.00001671 ,0.00006020,0.00001234,0.00004562,0.00000490,-0.00002658,0.00002467,-0 .00001719,0.00005548,0.00001702,0.00036968,0.00034784,-0.00027570,-0.0 0002332,-0.00005648,0.00000468,0.00007520,-0.00069892,-0.00008026,0.00 014710,-0.00029049,0.00016226,0.00354091,0.00611517,-0.01940037,0.0013 7182,0.00016041,-0.00082077,-0.00138164,0.00350989,-0.00095158,-0.0699 3649,-0.02357975,0.07605818,-0.00864900,-0.00818184,0.02931189,0.00017 473,0.00166102,-0.00458333,0.07469679,-0.00001978,0.00001257,0.0000621 5,-0.00005364,0.00000225,-0.00008395,0.00000190,-0.00001154,0.00000045 ,-0.00000730,-0.00000802,-0.00006412,-0.00027989,0.00022207,0.00000310 ,-0.00000690,-0.00003406,-0.00001204,0.00026584,0.00043984,0.00202358, -0.00022665,-0.00055167,-0.00103401,-0.00823010,-0.00751678,0.02509942 ,0.00002110,0.00017773,0.00002160,0.00325143,-0.00356219,0.00093324,-0 .02246810,-0.06999226,0.06638156,-0.00225243,-0.00271972,0.00681091,0. 00859004,0.00858169,-0.02254871,0.02180953,0.07427737,-0.00002076,-0.0 0007371,-0.00003347,0.00004478,0.00001778,0.00002665,0.00000378,-0.000 01488,0.00000049,-0.00000502,0.00002113,0.00002916,0.00027978,0.000180 93,0.00004700,-0.00010204,0.00000846,0.00002234,-0.00056453,-0.0012283 3,0.00057037,0.00010634,0.00050300,0.00046964,0.00071947,0.00403144,-0 .01026962,0.00106825,0.00014616,-0.00028264,-0.00075094,0.00172432,0.0 0087631,0.07450310,0.06636616,-0.26649298,-0.00084596,-0.00114490,0.00 203757,0.00617804,0.00636968,-0.01664167,-0.07988827,-0.07669244,0.289 19054,0.00453973,-0.00244501,0.00167871,0.00026343,-0.00016297,-0.0004 1268,0.00079445,0.00075620,-0.00125158,0.00189425,0.00008400,0.0009200 9,-0.11048444,-0.05287324,0.04750301,-0.00207119,-0.00279051,-0.001101 45,-0.03586697,-0.03292812,0.01591084,0.00247034,-0.00109975,-0.000239 86,-0.00471517,-0.00772398,0.00197114,0.00628924,0.01355121,0.02020115 ,-0.00136814,-0.00008648,-0.00031912,0.00303707,0.00152655,0.00000500, 0.00042158,-0.00083855,0.00015110,-0.00021720,0.00021992,0.00007349,-0 .00005112,-0.00009120,-0.00019396,0.19830128,-0.02118491,-0.03165502,0 .01222442,0.00019409,0.00050722,-0.00029942,0.00241417,-0.00254387,0.0 0622773,-0.00072868,0.00228988,-0.00229234,-0.06540500,-0.12230827,0.0 4852272,-0.01725433,-0.02251274,0.00278727,-0.01060624,-0.01207835,0.0 0135462,0.00041839,0.00125732,-0.00053377,-0.02948650,-0.00954609,-0.0 0379931,0.04706851,-0.00979838,-0.02082859,0.00412520,0.00069474,0.000 93124,0.00674169,0.00332451,0.00039793,0.00085282,-0.00223786,0.000871 38,-0.00052322,0.00017707,0.00002482,-0.00045387,-0.00036514,0.0000942 6,0.11797684,0.29589052,0.02305179,0.02945420,-0.00699187,0.00112648,- 0.00124782,0.00028847,-0.00252166,0.00211469,-0.00660214,0.00044855,-0 .00062550,0.00213989,0.01980465,0.02868140,-0.11072016,-0.01978093,-0. 02464558,0.00531334,0.01471013,-0.00754488,-0.00719768,-0.00002834,-0. 00020778,0.00134289,-0.02825351,-0.00586614,0.00125388,0.05083960,-0.0 1185815,-0.02198473,0.00372234,0.00100068,0.00118852,0.00767055,0.0025 4342,0.00067047,0.00056287,-0.00241754,0.00078703,-0.00053903,-0.00003 562,0.00020822,-0.00006923,-0.00076566,0.00015881,-0.06078301,0.066433 97,0.32812328,0.00109800,0.00013426,0.00030041,0.00030668,-0.00088115, 0.00043132,0.00003951,-0.00033932,0.00005084,-0.00001125,-0.00011382,- 0.00000962,-0.00759185,-0.01034907,-0.02333354,-0.00214616,-0.00348445 ,0.00091859,0.01183800,-0.00757229,-0.00537295,-0.00041777,0.00060666, 0.00047978,-0.13911178,-0.02858526,0.00048612,0.06054877,0.00009341,-0 .02904575,0.00798865,0.00218946,0.00229671,0.01099989,-0.00010536,0.00 160315,-0.00074008,-0.00149769,0.00030773,-0.00076431,0.00064006,0.000 28101,-0.00025581,0.00003877,-0.00063403,-0.05125599,-0.03208398,-0.00 925821,0.11251954,0.00127040,0.00232718,0.00248128,-0.00020989,-0.0028 2062,-0.00099067,-0.00006972,0.00092157,-0.00260307,0.00059576,-0.0008 3596,0.00043980,-0.00597767,-0.04648810,-0.04074825,-0.00599242,-0.005 55722,0.00273661,-0.00586252,0.01138592,0.00444457,-0.00033088,-0.0010 0161,-0.00073257,0.04237220,0.01450630,-0.00062527,-0.05588336,-0.0195 2246,0.00200852,-0.00354343,-0.00139913,-0.00140379,-0.00899047,-0.001 86888,-0.00075267,-0.00070506,0.00239016,-0.00105606,0.00040960,0.0000 3990,-0.00021476,-0.00010844,0.00066036,-0.00022165,-0.03762131,-0.097 85454,-0.07938793,0.07772928,0.15011791,0.00209875,0.00588249,0.001262 46,-0.00040744,0.00087834,0.00203001,-0.00018078,0.00168383,0.00024392 ,0.00018225,-0.00089918,0.00010599,-0.00219563,-0.02639541,0.00029678, 0.00033023,0.00122552,0.00304414,-0.00862884,0.01447045,0.00501997,0.0 0033637,-0.00107291,-0.00084210,0.06223534,0.01545210,0.00225637,-0.07 358006,-0.00836460,-0.00997340,-0.00527807,-0.00202094,-0.00079996,-0. 01203150,-0.00354368,-0.00090513,-0.00051671,0.00319554,-0.00106041,0. 00075052,-0.00007637,-0.00032462,0.00053241,0.00056952,0.00018563,-0.0 2579277,-0.11239776,-0.19027477,0.05846231,0.11842982,0.19160717,0.000 16009,0.00001442,0.00006863,0.00005000,0.00002506,0.00001405,-0.000077 63,-0.00002627,-0.00006530,0.00002186,-0.00004460,0.00004656,-0.000358 50,-0.00074908,0.00037312,-0.00022068,0.00007866,0.00011528,-0.0044724 5,0.00142824,-0.00376796,0.00024573,-0.00053513,0.00059801,-0.00025864 ,0.00033024,0.00017472,0.00020550,0.00013382,-0.00002686,-0.00002780,0 .00008675,-0.00003238,0.00012616,0.00010557,0.00012988,0.00005436,-0.0 0016164,0.00002941,0.00000621,0.00007966,0.00001297,0.00000360,-0.0000 1845,-0.00002672,-0.00028064,-0.00022509,-0.00003216,-0.00003088,0.000 29183,0.00036754,0.12554720,0.00023138,-0.00003415,-0.00010708,-0.0000 2804,-0.00001255,-0.00001021,0.00001376,0.00007031,0.00001436,0.000085 62,-0.00001960,0.00004621,-0.00023861,0.00038770,0.00034919,0.00000166 ,0.00001751,-0.00007333,-0.00133148,-0.00262490,-0.00059562,-0.0006988 9,-0.00000802,0.00018480,-0.00005240,0.00000014,-0.00002446,0.00016483 ,-0.00005301,-0.00000791,0.00007770,0.00003942,0.00022061,-0.00013055, 0.00006842,0.00008832,-0.00001389,0.00011758,-0.00030718,0.00004112,-0 .00000528,0.00008650,-0.00012914,-0.00012373,0.00003273,0.00026447,-0. 00002440,-0.00000977,-0.00007037,0.00000349,0.00002455,0.07672272,0.15 304066,-0.00009301,-0.00005446,-0.00004182,-0.00000607,0.00000077,-0.0 0001541,-0.00004513,0.00007209,-0.00001020,0.00003730,0.00003489,-0.00 000835,0.00006573,0.00070271,-0.00020053,0.00006788,-0.00007149,-0.000 03916,0.00150178,-0.00226162,0.00308964,-0.00030404,0.00019598,-0.0009 7885,0.00014058,0.00040254,-0.00075005,-0.00006656,-0.00003583,0.00003 539,-0.00003804,-0.00011772,-0.00001097,0.00010214,0.00006916,0.000157 78,-0.00009582,0.00001325,0.00002217,-0.00004299,0.00007197,-0.0000304 7,0.00003854,0.00003810,-0.00002573,0.00054218,0.00019063,-0.00011169, 0.00010421,-0.00003587,-0.00013300,0.13630114,0.21501343,0.31651536,-0 .00114842,0.00054404,-0.00112783,-0.00002743,0.00004180,-0.00002131,-0 .00239611,0.00005787,-0.00062620,0.00010865,-0.00071607,0.00072699,-0. 03234109,-0.02336043,0.01263524,0.00151289,-0.00023810,0.00011416,-0.0 8577024,-0.06081602,0.02311202,-0.00103995,0.00002593,0.00316121,-0.00 311306,-0.01081172,-0.00267293,0.00093551,-0.00025508,-0.00009573,0.00 109427,0.00083329,0.00048684,-0.00038262,0.00071810,0.00014582,-0.0000 3145,-0.00027447,0.00008370,-0.00012851,-0.00006209,0.00028541,0.00003 243,-0.00029144,0.00014057,-0.00652133,0.00041549,-0.00025769,-0.00117 265,0.00082530,0.00097556,-0.03512891,0.02124382,0.00579429,0.40722353 ,0.00085741,0.00040899,0.00012335,-0.00026996,-0.00022513,0.00005359,0 .00074723,0.00019325,0.00010815,0.00035426,-0.00002599,-0.00004285,-0. 00014014,0.00678795,-0.00162167,0.00047918,0.00051257,-0.00002517,-0.0 2172844,-0.17324508,0.05371509,-0.01590046,-0.02004087,0.01369426,-0.0 1811488,-0.04283812,0.00645600,-0.00812601,-0.00306138,0.00016669,0.00 144281,0.00273475,0.00107426,-0.00280401,-0.00125600,-0.00282055,0.000 73606,-0.00032419,0.00011917,0.00126524,-0.00090951,-0.00017175,-0.000 03397,0.00056178,-0.00012030,0.00621341,0.00692503,0.00427017,0.003862 14,-0.00545274,-0.00756608,-0.01800539,0.00692258,0.00580495,0.0102562 8,0.30244764,-0.00123108,-0.00002989,-0.00018354,0.00003532,0.00022786 ,0.00026831,-0.00044136,0.00018894,-0.00023683,-0.00004766,0.00006113, 0.00022716,0.00488838,0.00083483,-0.00113278,-0.00040538,0.00034603,0. 00009648,0.00425599,0.04925434,-0.08225446,0.02407573,0.03247935,-0.00 924785,-0.00378990,-0.01290949,0.01242006,-0.00484476,-0.00104360,0.00 036970,-0.00076910,0.00137874,0.00279652,-0.00061866,-0.00050638,-0.00 070132,0.00021988,0.00010284,-0.00019668,0.00030559,-0.00034495,0.0002 6336,-0.00000214,-0.00068092,0.00013122,0.00017887,0.00008977,0.002292 34,0.00195525,-0.00176000,-0.00195822,-0.02931774,0.01471202,0.0056503 5,-0.00807636,-0.07180070,0.10482863,0.00043048,0.00056650,0.00011635, -0.00010417,-0.00006830,-0.00009163,-0.00029468,-0.00040014,0.00009120 ,-0.00024691,-0.00000898,-0.00010255,0.00419745,-0.00861827,0.00044596 ,-0.00021420,0.00031362,0.00034203,-0.04648151,0.01339112,0.00111809,0 .00414329,0.00157567,0.00051421,0.00003506,0.00074102,0.00063246,0.003 72295,0.00072249,-0.00030456,0.00012444,-0.00051668,-0.00035710,0.0000 4439,-0.00067571,-0.00074586,-0.00001150,-0.00013719,0.00007145,-0.000 00628,-0.00034086,0.00016693,-0.00001948,-0.00003274,-0.00001187,-0.00 517917,-0.00225536,-0.00041321,-0.00184050,0.00180079,0.00234052,-0.08 556460,-0.09615370,-0.14400408,-0.24170550,0.05890925,0.01362913,0.368 97046,-0.00044742,-0.00058374,0.00032788,0.00011820,0.00005918,0.00000 590,-0.00002083,0.00054716,-0.00022095,0.00001053,0.00027486,-0.000167 73,-0.00245988,-0.00338080,0.00083923,-0.00032573,0.00007370,0.0002389 6,-0.02672724,0.01729546,-0.00359883,0.00061754,0.00121142,-0.00148187 ,-0.00100705,0.00083612,-0.00050848,0.00046893,0.00011022,0.00004327,- 0.00004200,-0.00014520,-0.00015188,0.00021683,-0.00077825,0.00006065,- 0.00104848,0.00034830,0.00013097,-0.00067991,-0.00003756,-0.00002804,- 0.00005036,-0.00005053,0.00000017,-0.00193148,-0.00014160,0.00011384,- 0.00021129,0.00044846,0.00052479,-0.05953132,-0.15776217,-0.22003348,0 .06186348,-0.08011552,-0.01059993,0.03118748,0.22179049,0.00028363,0.0 0042478,0.00019196,0.00021809,0.00007346,0.00002972,-0.00012135,-0.000 51137,-0.00003691,-0.00010847,-0.00034136,0.00020663,-0.00014350,0.002 00420,0.00054444,-0.00056154,0.00006334,0.00009791,0.01357737,-0.00258 027,-0.00395868,0.00082245,-0.00285518,0.00264821,-0.00155010,-0.00002 023,0.00000983,-0.00000670,0.00021644,0.00008589,-0.00006301,-0.000109 35,-0.00005680,-0.00024568,0.00025169,0.00025790,0.00017168,-0.0000733 2,-0.00021539,0.00008194,0.00007474,-0.00003054,-0.00010691,-0.0000617 9,0.00000035,0.00095885,0.00000043,0.00011591,-0.00002334,-0.00000802, 0.00021916,-0.10496220,-0.22963713,-0.32311447,-0.03478375,-0.00141661 ,-0.03343246,0.12656255,0.23450553,0.35643734\\0.00000071,-0.00000103, 0.00000104,-0.00000090,0.00000007,0.00000021,0.00000101,-0.00000045,-0 .00000014,0.00000040,0.00000106,0.00000075,-0.00000240,-0.00000241,-0. 00000012,-0.00000151,-0.00000052,0.00000004,0.00000835,0.00001610,-0.0 0000299,-0.00000102,-0.00000018,0.00000026,-0.00000002,0.00000193,-0.0 0000432,-0.00000176,-0.00000114,0.00000575,0.00000008,0.00000033,-0.00 000007,-0.00000339,-0.00000059,-0.00000080,-0.00000006,-0.00000010,-0. 00000027,0.00000054,0.00000006,-0.00000078,0.00000020,-0.00000024,-0.0 0000065,-0.00000017,-0.00001323,-0.00001942,0.00000851,0.00001428,0.00 001497,0.00000527,-0.00000171,0.00000507,-0.00006834,0.00000171,0.0000 0304,0.00005449,-0.00001396,-0.00000158\\\@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 2 days 20 hours 21 minutes 33.7 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 13:40:44 2017.