Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224536/Gau-9051.inp" -scrdir="/scratch/7224536/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 9056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Aug-2017 ****************************************** %mem=12gb %nprocshared=4 Will use up to 4 processors via shared memory. %chk=24-hp-ss-r003.chk ------------------------------------------- # opt freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 1 -1.69186 -2.66759 -0.05005 6 -1.84581 -1.69891 -0.53916 1 -1.29803 -1.69579 -1.48745 1 -2.91066 -1.59146 -0.76634 6 -1.38863 -0.56864 0.38277 1 -2.02754 -0.54814 1.27657 6 0.07072 -0.67454 0.86236 1 0.16987 -1.61453 1.42178 1 0.27664 0.13102 1.57453 6 1.15993 -0.66425 -0.21071 1 0.92776 -1.35005 -1.03102 6 2.55749 -0.9382 0.33382 1 2.59704 -1.94623 0.7614 1 2.81482 -0.21656 1.11549 1 3.30397 -0.87369 -0.46453 8 -1.64799 0.6264 -0.36815 8 -1.48459 1.76726 0.51127 1 -0.61871 2.11522 0.20865 8 1.17819 0.62875 -0.94177 8 1.3462 1.66822 -0.14304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.096 estimate D2E/DX2 ! ! R2 R(2,3) 1.0951 estimate D2E/DX2 ! ! R3 R(2,4) 1.0941 estimate D2E/DX2 ! ! R4 R(2,5) 1.5286 estimate D2E/DX2 ! ! R5 R(5,6) 1.0989 estimate D2E/DX2 ! ! R6 R(5,7) 1.5398 estimate D2E/DX2 ! ! R7 R(5,16) 1.435 estimate D2E/DX2 ! ! R8 R(7,8) 1.0983 estimate D2E/DX2 ! ! R9 R(7,9) 1.0948 estimate D2E/DX2 ! ! R10 R(7,10) 1.529 estimate D2E/DX2 ! ! R11 R(10,11) 1.0941 estimate D2E/DX2 ! ! R12 R(10,12) 1.5247 estimate D2E/DX2 ! ! R13 R(10,19) 1.4855 estimate D2E/DX2 ! ! R14 R(12,13) 1.0957 estimate D2E/DX2 ! ! R15 R(12,14) 1.0945 estimate D2E/DX2 ! ! R16 R(12,15) 1.0949 estimate D2E/DX2 ! ! R17 R(16,17) 1.4497 estimate D2E/DX2 ! ! R18 R(17,18) 0.981 estimate D2E/DX2 ! ! R19 R(19,20) 1.3216 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.5827 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.4313 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0206 estimate D2E/DX2 ! ! A4 A(3,2,4) 107.8627 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.7496 estimate D2E/DX2 ! ! A6 A(4,2,5) 110.1038 estimate D2E/DX2 ! ! A7 A(2,5,6) 109.2972 estimate D2E/DX2 ! ! A8 A(2,5,7) 114.8647 estimate D2E/DX2 ! ! A9 A(2,5,16) 104.2476 estimate D2E/DX2 ! ! A10 A(6,5,7) 107.3969 estimate D2E/DX2 ! ! A11 A(6,5,16) 107.7593 estimate D2E/DX2 ! ! A12 A(7,5,16) 113.0515 estimate D2E/DX2 ! ! A13 A(5,7,8) 107.6413 estimate D2E/DX2 ! ! A14 A(5,7,9) 109.2859 estimate D2E/DX2 ! ! A15 A(5,7,10) 117.1347 estimate D2E/DX2 ! ! A16 A(8,7,9) 106.3453 estimate D2E/DX2 ! ! A17 A(8,7,10) 107.3912 estimate D2E/DX2 ! ! A18 A(9,7,10) 108.5179 estimate D2E/DX2 ! ! A19 A(7,10,11) 111.7642 estimate D2E/DX2 ! ! A20 A(7,10,12) 113.6467 estimate D2E/DX2 ! ! A21 A(7,10,19) 111.0997 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.4657 estimate D2E/DX2 ! ! A23 A(11,10,19) 100.3242 estimate D2E/DX2 ! ! A24 A(12,10,19) 108.7162 estimate D2E/DX2 ! ! A25 A(10,12,13) 109.7401 estimate D2E/DX2 ! ! A26 A(10,12,14) 110.6153 estimate D2E/DX2 ! ! A27 A(10,12,15) 110.7281 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.6263 estimate D2E/DX2 ! ! A29 A(13,12,15) 108.3094 estimate D2E/DX2 ! ! A30 A(14,12,15) 108.7603 estimate D2E/DX2 ! ! A31 A(5,16,17) 108.5149 estimate D2E/DX2 ! ! A32 A(16,17,18) 101.0397 estimate D2E/DX2 ! ! A33 A(10,19,20) 112.8762 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -64.7718 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 55.9867 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -179.7542 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 174.5288 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -64.7126 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 59.5464 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 54.6809 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 175.4394 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -60.3015 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -60.4773 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -175.5741 estimate D2E/DX2 ! ! D12 D(2,5,7,10) 60.5478 estimate D2E/DX2 ! ! D13 D(6,5,7,8) 61.3187 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -53.7781 estimate D2E/DX2 ! ! D15 D(6,5,7,10) -177.6562 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -179.9498 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 64.9534 estimate D2E/DX2 ! ! D18 D(16,5,7,10) -58.9247 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 169.3833 estimate D2E/DX2 ! ! D20 D(6,5,16,17) 53.3213 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -65.1999 estimate D2E/DX2 ! ! D22 D(5,7,10,11) -47.2869 estimate D2E/DX2 ! ! D23 D(5,7,10,12) -173.1469 estimate D2E/DX2 ! ! D24 D(5,7,10,19) 63.8682 estimate D2E/DX2 ! ! D25 D(8,7,10,11) 73.869 estimate D2E/DX2 ! ! D26 D(8,7,10,12) -51.9909 estimate D2E/DX2 ! ! D27 D(8,7,10,19) -174.9759 estimate D2E/DX2 ! ! D28 D(9,7,10,11) -171.5539 estimate D2E/DX2 ! ! D29 D(9,7,10,12) 62.5862 estimate D2E/DX2 ! ! D30 D(9,7,10,19) -60.3988 estimate D2E/DX2 ! ! D31 D(7,10,12,13) 63.1206 estimate D2E/DX2 ! ! D32 D(7,10,12,14) -56.7168 estimate D2E/DX2 ! ! D33 D(7,10,12,15) -177.364 estimate D2E/DX2 ! ! D34 D(11,10,12,13) -63.4244 estimate D2E/DX2 ! ! D35 D(11,10,12,14) 176.7382 estimate D2E/DX2 ! ! D36 D(11,10,12,15) 56.091 estimate D2E/DX2 ! ! D37 D(19,10,12,13) -172.5967 estimate D2E/DX2 ! ! D38 D(19,10,12,14) 67.5658 estimate D2E/DX2 ! ! D39 D(19,10,12,15) -53.0814 estimate D2E/DX2 ! ! D40 D(7,10,19,20) 56.9939 estimate D2E/DX2 ! ! D41 D(11,10,19,20) 175.3054 estimate D2E/DX2 ! ! D42 D(12,10,19,20) -68.7845 estimate D2E/DX2 ! ! D43 D(5,16,17,18) 104.7187 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 105 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.691862 -2.667585 -0.050047 2 6 0 -1.845814 -1.698906 -0.539158 3 1 0 -1.298033 -1.695793 -1.487449 4 1 0 -2.910657 -1.591460 -0.766343 5 6 0 -1.388628 -0.568636 0.382765 6 1 0 -2.027538 -0.548144 1.276570 7 6 0 0.070722 -0.674535 0.862363 8 1 0 0.169872 -1.614526 1.421781 9 1 0 0.276639 0.131015 1.574533 10 6 0 1.159928 -0.664253 -0.210710 11 1 0 0.927756 -1.350045 -1.031018 12 6 0 2.557493 -0.938198 0.333824 13 1 0 2.597044 -1.946229 0.761403 14 1 0 2.814817 -0.216559 1.115490 15 1 0 3.303969 -0.873688 -0.464529 16 8 0 -1.647987 0.626396 -0.368153 17 8 0 -1.484589 1.767256 0.511268 18 1 0 -0.618707 2.115219 0.208652 19 8 0 1.178194 0.628753 -0.941767 20 8 0 1.346195 1.668215 -0.143043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.096025 0.000000 3 H 1.779215 1.095139 0.000000 4 H 1.776678 1.094097 1.769586 0.000000 5 C 2.164455 1.528552 2.185496 2.164068 0.000000 6 H 2.522820 2.157347 3.080435 2.458028 1.098869 7 C 2.812729 2.585867 2.904836 3.518814 1.539783 8 H 2.596395 2.813431 3.259596 3.778634 2.145312 9 H 3.787667 3.510143 3.897763 4.313407 2.164009 10 C 3.488819 3.195758 2.955623 4.211663 2.618491 11 H 3.092024 2.838366 2.298262 3.855094 2.824007 12 C 4.603820 4.553009 4.330827 5.615851 3.963690 13 H 4.424197 4.635905 4.504629 5.726660 4.233995 14 H 5.260814 5.163012 5.087137 6.181642 4.281331 15 H 5.324302 5.216016 4.785462 6.263215 4.778225 16 O 3.309596 2.339959 2.601510 2.582978 1.435007 17 O 4.475025 3.639802 4.002797 3.866126 2.341391 18 H 4.908544 4.075851 4.226352 4.465772 2.797530 19 O 4.460743 3.837280 3.439910 4.656052 3.126772 20 O 5.295054 4.656537 4.485077 5.397664 3.572007 6 7 8 9 10 6 H 0.000000 7 C 2.142484 0.000000 8 H 2.446808 1.098345 0.000000 9 H 2.420593 1.094760 1.755462 0.000000 10 C 3.519293 1.529039 2.132664 2.144701 0.000000 11 H 3.834289 2.185340 2.580806 3.066984 1.094130 12 C 4.697172 2.555954 2.709576 2.808001 1.524713 13 H 4.858683 2.830142 2.537181 3.218758 2.157259 14 H 4.856367 2.793541 3.007301 2.602667 2.167463 15 H 5.618040 3.500599 3.732234 3.785753 2.169147 16 O 2.056384 2.482046 3.395616 2.779140 3.094342 17 O 2.498311 2.916265 3.873335 2.628639 3.664281 18 H 3.196679 2.947097 4.000567 2.569891 3.326390 19 O 4.072201 2.485948 3.411066 2.718880 1.485477 20 O 4.278974 2.850640 3.822146 2.541063 2.340872 11 12 13 14 15 11 H 0.000000 12 C 2.165284 0.000000 13 H 2.520859 1.095680 0.000000 14 H 3.074620 1.094523 1.778921 0.000000 15 H 2.488818 1.094877 1.775668 1.779761 0.000000 16 O 3.313633 4.541672 5.090637 4.777906 5.175076 17 O 4.232685 4.867175 5.523791 4.773416 5.554912 18 H 3.992040 4.407638 5.209793 4.248368 4.977361 19 O 1.996579 2.446412 3.397713 2.761412 2.646508 20 O 3.173875 2.913423 3.930248 2.700579 3.224516 16 17 18 19 20 16 O 0.000000 17 O 1.449704 0.000000 18 H 1.899662 0.981023 0.000000 19 O 2.883806 3.240048 2.600365 0.000000 20 O 3.178236 2.907107 2.045566 1.321615 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.691862 -2.667585 -0.050047 2 6 0 -1.845814 -1.698906 -0.539158 3 1 0 -1.298033 -1.695793 -1.487449 4 1 0 -2.910657 -1.591460 -0.766343 5 6 0 -1.388628 -0.568636 0.382765 6 1 0 -2.027538 -0.548144 1.276570 7 6 0 0.070722 -0.674535 0.862363 8 1 0 0.169872 -1.614526 1.421781 9 1 0 0.276639 0.131015 1.574533 10 6 0 1.159928 -0.664253 -0.210710 11 1 0 0.927756 -1.350045 -1.031018 12 6 0 2.557493 -0.938198 0.333824 13 1 0 2.597044 -1.946229 0.761403 14 1 0 2.814817 -0.216559 1.115490 15 1 0 3.303969 -0.873688 -0.464529 16 8 0 -1.647987 0.626396 -0.368153 17 8 0 -1.484589 1.767256 0.511268 18 1 0 -0.618707 2.115219 0.208652 19 8 0 1.178194 0.628753 -0.941767 20 8 0 1.346195 1.668215 -0.143043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0915639 1.3229369 0.9612101 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 511.1538477860 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 = 511.1411683154 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 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) = -497.864741985 A.U. after 19 cycles NFock= 19 Conv=0.82D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.38260 -19.33224 -19.30988 -19.30122 -10.37156 Alpha occ. eigenvalues -- -10.35363 -10.30574 -10.30101 -10.29227 -1.30148 Alpha occ. eigenvalues -- -1.21638 -1.01744 -0.99278 -0.89732 -0.85370 Alpha occ. eigenvalues -- -0.80673 -0.72536 -0.68098 -0.63457 -0.62206 Alpha occ. eigenvalues -- -0.59878 -0.58870 -0.56261 -0.55267 -0.53791 Alpha occ. eigenvalues -- -0.51704 -0.49724 -0.48815 -0.48153 -0.47295 Alpha occ. eigenvalues -- -0.46531 -0.43986 -0.43093 -0.39092 -0.37924 Alpha occ. eigenvalues -- -0.37729 -0.34876 Alpha virt. eigenvalues -- 0.02493 0.03427 0.03504 0.04405 0.05210 Alpha virt. eigenvalues -- 0.05438 0.05914 0.06201 0.06903 0.07844 Alpha virt. eigenvalues -- 0.08139 0.09656 0.10117 0.10650 0.10905 Alpha virt. eigenvalues -- 0.11422 0.11570 0.12105 0.12266 0.13008 Alpha virt. eigenvalues -- 0.13675 0.13823 0.14269 0.14658 0.15193 Alpha virt. eigenvalues -- 0.15408 0.15527 0.16156 0.16996 0.17455 Alpha virt. eigenvalues -- 0.17538 0.18781 0.19449 0.20106 0.20423 Alpha virt. eigenvalues -- 0.20849 0.21333 0.22121 0.22309 0.23106 Alpha virt. eigenvalues -- 0.23372 0.23515 0.24650 0.24829 0.25182 Alpha virt. eigenvalues -- 0.25950 0.26183 0.26994 0.27511 0.28201 Alpha virt. eigenvalues -- 0.28509 0.28894 0.29359 0.29443 0.30234 Alpha virt. eigenvalues -- 0.30760 0.31073 0.31663 0.32409 0.32516 Alpha virt. eigenvalues -- 0.33045 0.33492 0.33911 0.35086 0.35486 Alpha virt. eigenvalues -- 0.35712 0.36181 0.36870 0.37041 0.37877 Alpha virt. eigenvalues -- 0.38042 0.38861 0.39102 0.39529 0.39894 Alpha virt. eigenvalues -- 0.40500 0.40896 0.41398 0.41775 0.42358 Alpha virt. eigenvalues -- 0.42415 0.43527 0.43836 0.44451 0.44569 Alpha virt. eigenvalues -- 0.45150 0.45609 0.45779 0.46433 0.47021 Alpha virt. eigenvalues -- 0.47901 0.48525 0.49396 0.49718 0.50070 Alpha virt. eigenvalues -- 0.51089 0.51356 0.51911 0.52072 0.52423 Alpha virt. eigenvalues -- 0.53196 0.53310 0.53822 0.55007 0.55454 Alpha virt. eigenvalues -- 0.55831 0.56368 0.57021 0.57529 0.57788 Alpha virt. eigenvalues -- 0.58455 0.58833 0.60377 0.60611 0.61412 Alpha virt. eigenvalues -- 0.61759 0.62206 0.62951 0.64625 0.64753 Alpha virt. eigenvalues -- 0.65330 0.66567 0.67063 0.68169 0.68517 Alpha virt. eigenvalues -- 0.69565 0.70647 0.71729 0.72627 0.73289 Alpha virt. eigenvalues -- 0.73687 0.74190 0.74938 0.75645 0.76286 Alpha virt. eigenvalues -- 0.76976 0.77394 0.77763 0.79201 0.80029 Alpha virt. eigenvalues -- 0.80485 0.81484 0.82068 0.82465 0.83141 Alpha virt. eigenvalues -- 0.83444 0.83595 0.84360 0.84793 0.85409 Alpha virt. eigenvalues -- 0.85919 0.86920 0.87930 0.88304 0.89181 Alpha virt. eigenvalues -- 0.89815 0.90041 0.91071 0.91218 0.92492 Alpha virt. eigenvalues -- 0.92828 0.93722 0.93851 0.94422 0.95275 Alpha virt. eigenvalues -- 0.95972 0.96200 0.97796 0.98247 0.98921 Alpha virt. eigenvalues -- 0.99584 0.99865 1.00575 1.01147 1.01414 Alpha virt. eigenvalues -- 1.02431 1.03038 1.03501 1.03997 1.04538 Alpha virt. eigenvalues -- 1.05740 1.06575 1.06906 1.08374 1.09302 Alpha virt. eigenvalues -- 1.09464 1.09735 1.10634 1.11271 1.11838 Alpha virt. eigenvalues -- 1.12316 1.13594 1.14415 1.14658 1.15114 Alpha virt. eigenvalues -- 1.15712 1.16396 1.16597 1.17041 1.18027 Alpha virt. eigenvalues -- 1.18999 1.19173 1.20346 1.20631 1.21908 Alpha virt. eigenvalues -- 1.22407 1.23261 1.23787 1.24463 1.25880 Alpha virt. eigenvalues -- 1.26827 1.27257 1.29014 1.29578 1.29809 Alpha virt. eigenvalues -- 1.30801 1.31858 1.32351 1.32500 1.33915 Alpha virt. eigenvalues -- 1.35056 1.35827 1.36194 1.36841 1.37895 Alpha virt. eigenvalues -- 1.39782 1.40534 1.40811 1.42484 1.43319 Alpha virt. eigenvalues -- 1.43920 1.44021 1.44981 1.45302 1.45993 Alpha virt. eigenvalues -- 1.47244 1.48117 1.48158 1.49191 1.49694 Alpha virt. eigenvalues -- 1.51445 1.51979 1.52492 1.54030 1.55155 Alpha virt. eigenvalues -- 1.55686 1.55978 1.56784 1.57032 1.57315 Alpha virt. eigenvalues -- 1.57713 1.58380 1.59456 1.60519 1.61371 Alpha virt. eigenvalues -- 1.61828 1.62500 1.62704 1.63840 1.64029 Alpha virt. eigenvalues -- 1.64924 1.65845 1.66878 1.68111 1.69591 Alpha virt. eigenvalues -- 1.70571 1.71068 1.71392 1.72665 1.73542 Alpha virt. eigenvalues -- 1.73993 1.74531 1.75169 1.75859 1.77164 Alpha virt. eigenvalues -- 1.78463 1.79323 1.79899 1.80400 1.80944 Alpha virt. eigenvalues -- 1.82040 1.82531 1.83481 1.84232 1.85036 Alpha virt. eigenvalues -- 1.85526 1.86763 1.87300 1.87568 1.89188 Alpha virt. eigenvalues -- 1.90806 1.91600 1.93428 1.94982 1.95299 Alpha virt. eigenvalues -- 1.95979 1.97837 1.98231 1.98730 2.01488 Alpha virt. eigenvalues -- 2.01963 2.02889 2.03216 2.04047 2.04771 Alpha virt. eigenvalues -- 2.05470 2.06721 2.08420 2.08949 2.09382 Alpha virt. eigenvalues -- 2.11520 2.11711 2.12458 2.14030 2.15340 Alpha virt. eigenvalues -- 2.16249 2.17401 2.18190 2.18902 2.19187 Alpha virt. eigenvalues -- 2.20708 2.22248 2.22732 2.24068 2.25115 Alpha virt. eigenvalues -- 2.25903 2.28043 2.28271 2.30240 2.30895 Alpha virt. eigenvalues -- 2.31444 2.31895 2.32758 2.36286 2.36699 Alpha virt. eigenvalues -- 2.38566 2.39633 2.40912 2.41952 2.42771 Alpha virt. eigenvalues -- 2.44492 2.46936 2.47437 2.50394 2.51784 Alpha virt. eigenvalues -- 2.52811 2.53538 2.54619 2.56037 2.57292 Alpha virt. eigenvalues -- 2.58075 2.60984 2.62580 2.63244 2.65340 Alpha virt. eigenvalues -- 2.66290 2.68983 2.69876 2.70499 2.72479 Alpha virt. eigenvalues -- 2.74000 2.76030 2.79325 2.80200 2.81318 Alpha virt. eigenvalues -- 2.82457 2.85296 2.86491 2.87912 2.90936 Alpha virt. eigenvalues -- 2.91512 2.93663 2.95006 2.98167 3.00721 Alpha virt. eigenvalues -- 3.01720 3.03106 3.04668 3.07208 3.08306 Alpha virt. eigenvalues -- 3.10500 3.13194 3.15569 3.19505 3.20347 Alpha virt. eigenvalues -- 3.21210 3.22755 3.25835 3.26228 3.27200 Alpha virt. eigenvalues -- 3.28488 3.29101 3.31853 3.33602 3.34448 Alpha virt. eigenvalues -- 3.35916 3.36862 3.38472 3.41654 3.41871 Alpha virt. eigenvalues -- 3.43144 3.43686 3.46314 3.48018 3.48470 Alpha virt. eigenvalues -- 3.49960 3.50397 3.51556 3.53269 3.54595 Alpha virt. eigenvalues -- 3.55507 3.56577 3.58015 3.59009 3.60347 Alpha virt. eigenvalues -- 3.61812 3.63027 3.64619 3.65824 3.67360 Alpha virt. eigenvalues -- 3.68438 3.70550 3.71188 3.72925 3.73470 Alpha virt. eigenvalues -- 3.74254 3.76151 3.77360 3.78663 3.80168 Alpha virt. eigenvalues -- 3.81155 3.81630 3.83368 3.85215 3.86528 Alpha virt. eigenvalues -- 3.87804 3.90173 3.91083 3.91584 3.92246 Alpha virt. eigenvalues -- 3.94369 3.95120 3.96543 3.97823 3.99380 Alpha virt. eigenvalues -- 4.00119 4.01406 4.02142 4.03424 4.04519 Alpha virt. eigenvalues -- 4.05114 4.07781 4.08016 4.08461 4.09998 Alpha virt. eigenvalues -- 4.11733 4.12690 4.13772 4.15632 4.16805 Alpha virt. eigenvalues -- 4.18592 4.19843 4.21709 4.23198 4.25056 Alpha virt. eigenvalues -- 4.26489 4.28450 4.30202 4.32425 4.34616 Alpha virt. eigenvalues -- 4.35060 4.38454 4.40164 4.40971 4.41645 Alpha virt. eigenvalues -- 4.42864 4.46011 4.46709 4.46993 4.49298 Alpha virt. eigenvalues -- 4.50296 4.51745 4.52429 4.55020 4.55476 Alpha virt. eigenvalues -- 4.57726 4.58675 4.59138 4.61221 4.62276 Alpha virt. eigenvalues -- 4.64339 4.65333 4.66794 4.67546 4.68728 Alpha virt. eigenvalues -- 4.71446 4.74719 4.75581 4.76477 4.79011 Alpha virt. eigenvalues -- 4.80715 4.82170 4.84435 4.86257 4.87312 Alpha virt. eigenvalues -- 4.89001 4.89934 4.92199 4.95688 4.96821 Alpha virt. eigenvalues -- 4.97494 4.99089 5.00106 5.00916 5.02412 Alpha virt. eigenvalues -- 5.03545 5.05463 5.07784 5.09793 5.11292 Alpha virt. eigenvalues -- 5.12450 5.13776 5.15250 5.16922 5.17768 Alpha virt. eigenvalues -- 5.18672 5.21000 5.23082 5.23714 5.25087 Alpha virt. eigenvalues -- 5.27960 5.28675 5.29897 5.31527 5.33067 Alpha virt. eigenvalues -- 5.34271 5.36934 5.39245 5.41677 5.45470 Alpha virt. eigenvalues -- 5.46693 5.50092 5.52857 5.53244 5.55230 Alpha virt. eigenvalues -- 5.56813 5.60763 5.63159 5.64091 5.67785 Alpha virt. eigenvalues -- 5.68521 5.79430 5.82068 5.82808 5.84183 Alpha virt. eigenvalues -- 5.86665 5.89081 5.90594 5.94335 5.95342 Alpha virt. eigenvalues -- 5.98475 6.00675 6.02052 6.05546 6.08998 Alpha virt. eigenvalues -- 6.16866 6.19988 6.25676 6.27809 6.32622 Alpha virt. eigenvalues -- 6.34439 6.39019 6.39572 6.42382 6.43891 Alpha virt. eigenvalues -- 6.48813 6.49616 6.51369 6.54820 6.56651 Alpha virt. eigenvalues -- 6.58437 6.59321 6.63148 6.63366 6.64191 Alpha virt. eigenvalues -- 6.68393 6.71714 6.74480 6.75345 6.76902 Alpha virt. eigenvalues -- 6.80819 6.83678 6.85504 6.90182 6.91752 Alpha virt. eigenvalues -- 6.94718 6.97206 6.98890 7.00923 7.01490 Alpha virt. eigenvalues -- 7.03596 7.09022 7.10729 7.14058 7.17250 Alpha virt. eigenvalues -- 7.18354 7.20044 7.27067 7.31145 7.34732 Alpha virt. eigenvalues -- 7.38880 7.44558 7.45845 7.59783 7.73788 Alpha virt. eigenvalues -- 7.75901 7.81870 7.93856 8.18319 8.32095 Alpha virt. eigenvalues -- 8.37377 13.58877 14.88859 15.27931 15.30002 Alpha virt. eigenvalues -- 17.13396 17.25922 17.45568 17.97405 19.03086 Beta occ. eigenvalues -- -19.37285 -19.31645 -19.30967 -19.30082 -10.37190 Beta occ. eigenvalues -- -10.35365 -10.30556 -10.30074 -10.29227 -1.27267 Beta occ. eigenvalues -- -1.21558 -1.01506 -0.96738 -0.88659 -0.84923 Beta occ. eigenvalues -- -0.80601 -0.71993 -0.67618 -0.62602 -0.61732 Beta occ. eigenvalues -- -0.58761 -0.56077 -0.55234 -0.54065 -0.53414 Beta occ. eigenvalues -- -0.51075 -0.49237 -0.48233 -0.47175 -0.46844 Beta occ. eigenvalues -- -0.45818 -0.43291 -0.42969 -0.38206 -0.36020 Beta occ. eigenvalues -- -0.35495 Beta virt. eigenvalues -- -0.05072 0.02499 0.03445 0.03511 0.04422 Beta virt. eigenvalues -- 0.05232 0.05442 0.05940 0.06234 0.06890 Beta virt. eigenvalues -- 0.07876 0.08153 0.09731 0.10186 0.10657 Beta virt. eigenvalues -- 0.10943 0.11441 0.11586 0.12173 0.12319 Beta virt. eigenvalues -- 0.13115 0.13720 0.13877 0.14291 0.14801 Beta virt. eigenvalues -- 0.15319 0.15483 0.15553 0.16241 0.17202 Beta virt. eigenvalues -- 0.17477 0.17616 0.19017 0.19550 0.20162 Beta virt. eigenvalues -- 0.20538 0.20859 0.21602 0.22166 0.22386 Beta virt. eigenvalues -- 0.23249 0.23556 0.23866 0.24688 0.24882 Beta virt. eigenvalues -- 0.25269 0.26056 0.26252 0.27118 0.27820 Beta virt. eigenvalues -- 0.28224 0.28626 0.28916 0.29402 0.29473 Beta virt. eigenvalues -- 0.30325 0.30813 0.31133 0.31815 0.32505 Beta virt. eigenvalues -- 0.32578 0.33062 0.33509 0.33955 0.35099 Beta virt. eigenvalues -- 0.35521 0.35747 0.36187 0.36912 0.37062 Beta virt. eigenvalues -- 0.37963 0.38067 0.38874 0.39186 0.39565 Beta virt. eigenvalues -- 0.39925 0.40517 0.40955 0.41432 0.41804 Beta virt. eigenvalues -- 0.42374 0.42448 0.43529 0.43866 0.44488 Beta virt. eigenvalues -- 0.44590 0.45198 0.45673 0.45810 0.46485 Beta virt. eigenvalues -- 0.47047 0.47943 0.48607 0.49410 0.49741 Beta virt. eigenvalues -- 0.50130 0.51131 0.51424 0.51939 0.52094 Beta virt. eigenvalues -- 0.52476 0.53197 0.53347 0.53844 0.55032 Beta virt. eigenvalues -- 0.55494 0.55886 0.56413 0.57048 0.57567 Beta virt. eigenvalues -- 0.57794 0.58588 0.58904 0.60434 0.60662 Beta virt. eigenvalues -- 0.61462 0.61782 0.62225 0.62959 0.64745 Beta virt. eigenvalues -- 0.64810 0.65443 0.66632 0.67113 0.68202 Beta virt. eigenvalues -- 0.68562 0.69601 0.70678 0.71774 0.72703 Beta virt. eigenvalues -- 0.73325 0.73710 0.74227 0.75019 0.75698 Beta virt. eigenvalues -- 0.76351 0.77058 0.77489 0.77806 0.79221 Beta virt. eigenvalues -- 0.80093 0.80538 0.81502 0.82094 0.82493 Beta virt. eigenvalues -- 0.83187 0.83630 0.83659 0.84408 0.84861 Beta virt. eigenvalues -- 0.85444 0.86014 0.86965 0.88037 0.88364 Beta virt. eigenvalues -- 0.89315 0.89947 0.90108 0.91140 0.91306 Beta virt. eigenvalues -- 0.92514 0.92928 0.93764 0.93925 0.94600 Beta virt. eigenvalues -- 0.95400 0.96051 0.96226 0.97836 0.98353 Beta virt. eigenvalues -- 0.98987 0.99756 1.00105 1.00631 1.01218 Beta virt. eigenvalues -- 1.01457 1.02570 1.03162 1.03644 1.04042 Beta virt. eigenvalues -- 1.04659 1.05766 1.06614 1.06979 1.08515 Beta virt. eigenvalues -- 1.09466 1.09498 1.09784 1.10705 1.11342 Beta virt. eigenvalues -- 1.11873 1.12368 1.13660 1.14473 1.14663 Beta virt. eigenvalues -- 1.15193 1.15723 1.16462 1.16659 1.17154 Beta virt. eigenvalues -- 1.18047 1.19015 1.19262 1.20466 1.20734 Beta virt. eigenvalues -- 1.21949 1.22414 1.23314 1.23827 1.24558 Beta virt. eigenvalues -- 1.25934 1.26945 1.27330 1.29040 1.29616 Beta virt. eigenvalues -- 1.29824 1.30840 1.31978 1.32485 1.32612 Beta virt. eigenvalues -- 1.33993 1.35224 1.35862 1.36262 1.36890 Beta virt. eigenvalues -- 1.37984 1.39835 1.40571 1.40966 1.42524 Beta virt. eigenvalues -- 1.43390 1.43989 1.44097 1.45004 1.45668 Beta virt. eigenvalues -- 1.46084 1.47274 1.48187 1.48323 1.49356 Beta virt. eigenvalues -- 1.49786 1.51508 1.52023 1.52544 1.54121 Beta virt. eigenvalues -- 1.55207 1.55731 1.56072 1.56820 1.57107 Beta virt. eigenvalues -- 1.57349 1.57802 1.58440 1.59493 1.60559 Beta virt. eigenvalues -- 1.61449 1.61892 1.62662 1.62750 1.63924 Beta virt. eigenvalues -- 1.64082 1.64995 1.65937 1.66925 1.68161 Beta virt. eigenvalues -- 1.69684 1.70656 1.71123 1.71453 1.72742 Beta virt. eigenvalues -- 1.73676 1.74043 1.74583 1.75239 1.75926 Beta virt. eigenvalues -- 1.77220 1.78501 1.79381 1.79972 1.80528 Beta virt. eigenvalues -- 1.81101 1.82134 1.82628 1.83609 1.84356 Beta virt. eigenvalues -- 1.85285 1.85662 1.86842 1.87437 1.87663 Beta virt. eigenvalues -- 1.89329 1.90946 1.91704 1.93535 1.95075 Beta virt. eigenvalues -- 1.95410 1.96192 1.97968 1.98400 1.98947 Beta virt. eigenvalues -- 2.01578 2.02064 2.02986 2.03296 2.04300 Beta virt. eigenvalues -- 2.04931 2.05651 2.06811 2.08722 2.09149 Beta virt. eigenvalues -- 2.09511 2.11705 2.11800 2.12552 2.14443 Beta virt. eigenvalues -- 2.15554 2.16314 2.17577 2.18575 2.19169 Beta virt. eigenvalues -- 2.19403 2.21335 2.22498 2.23030 2.24335 Beta virt. eigenvalues -- 2.25610 2.25995 2.28391 2.28592 2.30454 Beta virt. eigenvalues -- 2.31096 2.31885 2.32186 2.33026 2.36562 Beta virt. eigenvalues -- 2.37031 2.38953 2.39833 2.41113 2.42105 Beta virt. eigenvalues -- 2.43383 2.44740 2.47280 2.47512 2.50783 Beta virt. eigenvalues -- 2.52003 2.53162 2.53780 2.54796 2.56266 Beta virt. eigenvalues -- 2.57612 2.58517 2.61285 2.62852 2.63659 Beta virt. eigenvalues -- 2.65707 2.66522 2.69304 2.70205 2.71090 Beta virt. eigenvalues -- 2.72953 2.74337 2.76230 2.79550 2.80370 Beta virt. eigenvalues -- 2.81607 2.82631 2.85656 2.86687 2.88169 Beta virt. eigenvalues -- 2.91188 2.91809 2.94068 2.95226 2.98492 Beta virt. eigenvalues -- 3.00942 3.01891 3.03285 3.04955 3.07505 Beta virt. eigenvalues -- 3.08756 3.10784 3.13245 3.15738 3.19612 Beta virt. eigenvalues -- 3.20419 3.21460 3.22827 3.25932 3.26524 Beta virt. eigenvalues -- 3.27633 3.28983 3.29389 3.31903 3.33784 Beta virt. eigenvalues -- 3.34647 3.36118 3.37079 3.38638 3.41841 Beta virt. eigenvalues -- 3.42003 3.43225 3.43858 3.46581 3.48088 Beta virt. eigenvalues -- 3.48650 3.50081 3.50502 3.51632 3.53356 Beta virt. eigenvalues -- 3.54643 3.55566 3.56656 3.58075 3.59127 Beta virt. eigenvalues -- 3.60441 3.61887 3.63121 3.64688 3.65891 Beta virt. eigenvalues -- 3.67471 3.68488 3.70582 3.71265 3.73012 Beta virt. eigenvalues -- 3.73541 3.74313 3.76203 3.77437 3.78721 Beta virt. eigenvalues -- 3.80209 3.81222 3.81651 3.83429 3.85287 Beta virt. eigenvalues -- 3.86602 3.87834 3.90293 3.91117 3.91624 Beta virt. eigenvalues -- 3.92289 3.94425 3.95174 3.96627 3.97904 Beta virt. eigenvalues -- 3.99428 4.00154 4.01467 4.02161 4.03471 Beta virt. eigenvalues -- 4.04608 4.05181 4.07872 4.08043 4.08500 Beta virt. eigenvalues -- 4.10044 4.11783 4.12719 4.13817 4.15710 Beta virt. eigenvalues -- 4.16844 4.18636 4.19928 4.21820 4.23268 Beta virt. eigenvalues -- 4.25092 4.26554 4.28645 4.30216 4.32562 Beta virt. eigenvalues -- 4.34757 4.35422 4.38638 4.40421 4.41368 Beta virt. eigenvalues -- 4.41732 4.43149 4.46049 4.46753 4.47079 Beta virt. eigenvalues -- 4.49364 4.50349 4.51899 4.52605 4.55130 Beta virt. eigenvalues -- 4.55733 4.58427 4.58812 4.59322 4.61404 Beta virt. eigenvalues -- 4.62609 4.64594 4.65484 4.66922 4.67826 Beta virt. eigenvalues -- 4.68839 4.72372 4.74969 4.75994 4.76597 Beta virt. eigenvalues -- 4.79161 4.80978 4.82341 4.84931 4.86535 Beta virt. eigenvalues -- 4.87507 4.89342 4.90343 4.92682 4.95759 Beta virt. eigenvalues -- 4.97001 4.97681 4.99298 5.00143 5.00941 Beta virt. eigenvalues -- 5.02558 5.03719 5.05514 5.07842 5.09842 Beta virt. eigenvalues -- 5.11329 5.12536 5.13836 5.15437 5.16983 Beta virt. eigenvalues -- 5.17828 5.18739 5.21114 5.23233 5.23736 Beta virt. eigenvalues -- 5.25153 5.28049 5.28745 5.30020 5.31574 Beta virt. eigenvalues -- 5.33118 5.34331 5.37013 5.39355 5.41719 Beta virt. eigenvalues -- 5.45497 5.46815 5.50132 5.52905 5.53266 Beta virt. eigenvalues -- 5.55274 5.56874 5.60807 5.63233 5.64223 Beta virt. eigenvalues -- 5.68100 5.68958 5.79523 5.82114 5.83078 Beta virt. eigenvalues -- 5.84294 5.86734 5.89121 5.90685 5.94565 Beta virt. eigenvalues -- 5.95441 5.98933 6.01575 6.02996 6.06031 Beta virt. eigenvalues -- 6.09979 6.17246 6.20758 6.26238 6.28923 Beta virt. eigenvalues -- 6.34562 6.36318 6.39639 6.39992 6.43759 Beta virt. eigenvalues -- 6.44927 6.49024 6.50688 6.51740 6.55102 Beta virt. eigenvalues -- 6.57264 6.59190 6.60285 6.64387 6.65030 Beta virt. eigenvalues -- 6.66164 6.69875 6.72910 6.74999 6.76304 Beta virt. eigenvalues -- 6.77983 6.81064 6.87763 6.88060 6.91440 Beta virt. eigenvalues -- 6.93781 6.95391 6.97621 7.00358 7.02244 Beta virt. eigenvalues -- 7.03466 7.05482 7.09943 7.11599 7.15516 Beta virt. eigenvalues -- 7.18598 7.20187 7.21560 7.28756 7.32553 Beta virt. eigenvalues -- 7.35747 7.39911 7.44864 7.48706 7.59923 Beta virt. eigenvalues -- 7.73942 7.77010 7.82009 7.95289 8.18439 Beta virt. eigenvalues -- 8.33114 8.37445 13.61411 14.89091 15.28706 Beta virt. eigenvalues -- 15.30533 17.13388 17.25950 17.45562 17.97425 Beta virt. eigenvalues -- 19.03120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.350525 0.368081 -0.004580 -0.004683 0.018049 0.004907 2 C 0.368081 6.102864 0.363181 0.484863 -0.257974 -0.143830 3 H -0.004580 0.363181 0.408083 -0.012314 -0.029115 -0.001847 4 H -0.004683 0.484863 -0.012314 0.396457 -0.070868 -0.046012 5 C 0.018049 -0.257974 -0.029115 -0.070868 5.774324 0.431292 6 H 0.004907 -0.143830 -0.001847 -0.046012 0.431292 0.680550 7 C 0.008533 0.079798 -0.029696 0.011884 -0.050546 -0.102923 8 H -0.014474 0.036929 0.006108 0.007385 -0.161395 -0.056648 9 H 0.004115 0.018761 0.001097 0.002060 -0.095009 -0.055944 10 C -0.008991 -0.062561 -0.017313 0.006359 0.111732 -0.012593 11 H -0.002949 -0.005165 -0.016759 0.002007 0.004525 0.003336 12 C 0.003395 -0.002386 0.002532 -0.002986 0.000640 0.011205 13 H 0.001073 0.000883 0.000628 -0.000340 0.002638 0.000806 14 H -0.000522 -0.001737 -0.000638 -0.000018 0.011633 0.001042 15 H 0.000115 -0.000546 0.000003 -0.000158 -0.000225 0.000335 16 O -0.006813 0.083186 0.023671 0.023116 -0.118140 -0.116332 17 O 0.000828 -0.011152 -0.004527 -0.002817 -0.007616 0.000582 18 H 0.000322 0.006468 0.000434 -0.000682 -0.028220 0.004682 19 O 0.001347 0.010625 0.003539 0.000085 -0.014112 0.008469 20 O 0.000205 0.005331 0.000518 0.000284 0.004421 0.001949 7 8 9 10 11 12 1 H 0.008533 -0.014474 0.004115 -0.008991 -0.002949 0.003395 2 C 0.079798 0.036929 0.018761 -0.062561 -0.005165 -0.002386 3 H -0.029696 0.006108 0.001097 -0.017313 -0.016759 0.002532 4 H 0.011884 0.007385 0.002060 0.006359 0.002007 -0.002986 5 C -0.050546 -0.161395 -0.095009 0.111732 0.004525 0.000640 6 H -0.102923 -0.056648 -0.055944 -0.012593 0.003336 0.011205 7 C 5.847519 0.218985 0.480496 -0.054563 -0.069674 0.098074 8 H 0.218985 0.724967 -0.123092 -0.026762 0.002168 -0.015951 9 H 0.480496 -0.123092 0.756016 0.014461 0.004468 -0.083127 10 C -0.054563 -0.026762 0.014461 5.930853 0.330137 -0.420748 11 H -0.069674 0.002168 0.004468 0.330137 0.530020 -0.131568 12 C 0.098074 -0.015951 -0.083127 -0.420748 -0.131568 6.358323 13 H 0.009358 -0.014003 0.005064 -0.008032 0.000864 0.389204 14 H -0.028313 0.010606 -0.042459 -0.060918 -0.000742 0.429837 15 H 0.000711 0.002192 -0.001099 -0.023746 -0.019996 0.438335 16 O 0.027997 0.009953 -0.004250 0.024953 -0.004179 0.000496 17 O -0.037781 0.015689 -0.023523 -0.003262 -0.002224 0.001599 18 H 0.005297 0.004609 -0.011298 0.004941 0.001347 0.001959 19 O 0.025653 -0.018394 0.005683 -0.249930 0.059226 0.056052 20 O -0.025428 0.011240 -0.032731 -0.101804 -0.012938 0.039986 13 14 15 16 17 18 1 H 0.001073 -0.000522 0.000115 -0.006813 0.000828 0.000322 2 C 0.000883 -0.001737 -0.000546 0.083186 -0.011152 0.006468 3 H 0.000628 -0.000638 0.000003 0.023671 -0.004527 0.000434 4 H -0.000340 -0.000018 -0.000158 0.023116 -0.002817 -0.000682 5 C 0.002638 0.011633 -0.000225 -0.118140 -0.007616 -0.028220 6 H 0.000806 0.001042 0.000335 -0.116332 0.000582 0.004682 7 C 0.009358 -0.028313 0.000711 0.027997 -0.037781 0.005297 8 H -0.014003 0.010606 0.002192 0.009953 0.015689 0.004609 9 H 0.005064 -0.042459 -0.001099 -0.004250 -0.023523 -0.011298 10 C -0.008032 -0.060918 -0.023746 0.024953 -0.003262 0.004941 11 H 0.000864 -0.000742 -0.019996 -0.004179 -0.002224 0.001347 12 C 0.389204 0.429837 0.438335 0.000496 0.001599 0.001959 13 H 0.344214 -0.009879 0.002311 -0.000452 0.000130 -0.000227 14 H -0.009879 0.401977 -0.005607 0.000556 0.000157 0.000797 15 H 0.002311 -0.005607 0.370237 0.000246 0.000026 0.000190 16 O -0.000452 0.000556 0.000246 8.702156 -0.185278 0.032907 17 O 0.000130 0.000157 0.000026 -0.185278 8.516059 0.183919 18 H -0.000227 0.000797 0.000190 0.032907 0.183919 0.507943 19 O -0.002394 0.014990 -0.012658 -0.017992 0.005019 0.002882 20 O -0.001869 0.026385 0.004728 0.008971 -0.011424 -0.000759 19 20 1 H 0.001347 0.000205 2 C 0.010625 0.005331 3 H 0.003539 0.000518 4 H 0.000085 0.000284 5 C -0.014112 0.004421 6 H 0.008469 0.001949 7 C 0.025653 -0.025428 8 H -0.018394 0.011240 9 H 0.005683 -0.032731 10 C -0.249930 -0.101804 11 H 0.059226 -0.012938 12 C 0.056052 0.039986 13 H -0.002394 -0.001869 14 H 0.014990 0.026385 15 H -0.012658 0.004728 16 O -0.017992 0.008971 17 O 0.005019 -0.011424 18 H 0.002882 -0.000759 19 O 8.597324 -0.235034 20 O -0.235034 8.724426 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000191 0.000080 -0.000430 0.000502 0.000181 -0.000334 2 C 0.000080 -0.004689 -0.000327 -0.000588 0.005084 0.000145 3 H -0.000430 -0.000327 0.000693 -0.000102 0.000092 0.000240 4 H 0.000502 -0.000588 -0.000102 -0.000263 0.000971 -0.000487 5 C 0.000181 0.005084 0.000092 0.000971 -0.003151 -0.000996 6 H -0.000334 0.000145 0.000240 -0.000487 -0.000996 0.004507 7 C 0.000226 -0.002178 -0.000147 -0.000256 0.003820 0.002235 8 H -0.000448 0.000745 -0.000308 0.000441 -0.005935 -0.006215 9 H 0.000141 -0.002215 0.000042 -0.000351 0.007768 0.004989 10 C 0.000411 0.002483 0.000388 0.000150 -0.004699 -0.003172 11 H -0.000098 0.000973 -0.000178 0.000175 -0.001264 0.000003 12 C 0.000109 0.001996 0.000554 0.000094 -0.002178 -0.000230 13 H -0.000055 -0.000363 -0.000087 -0.000010 0.000518 0.000069 14 H 0.000036 0.000384 0.000062 0.000018 -0.000656 -0.000149 15 H 0.000014 0.000063 0.000020 -0.000001 -0.000068 -0.000002 16 O 0.000043 0.000162 0.000031 -0.000186 -0.000553 -0.000299 17 O -0.000050 -0.000035 -0.000085 0.000122 0.000429 -0.000454 18 H 0.000014 -0.000038 0.000029 -0.000007 -0.000946 0.000255 19 O -0.000097 -0.002125 -0.000041 -0.000303 -0.003280 0.002251 20 O -0.000027 -0.000871 -0.000336 0.000023 0.003876 -0.001719 7 8 9 10 11 12 1 H 0.000226 -0.000448 0.000141 0.000411 -0.000098 0.000109 2 C -0.002178 0.000745 -0.002215 0.002483 0.000973 0.001996 3 H -0.000147 -0.000308 0.000042 0.000388 -0.000178 0.000554 4 H -0.000256 0.000441 -0.000351 0.000150 0.000175 0.000094 5 C 0.003820 -0.005935 0.007768 -0.004699 -0.001264 -0.002178 6 H 0.002235 -0.006215 0.004989 -0.003172 0.000003 -0.000230 7 C 0.013815 -0.017378 0.004493 0.004402 0.001874 0.004310 8 H -0.017378 0.041011 -0.024306 0.011709 -0.003922 0.000808 9 H 0.004493 -0.024306 0.015922 -0.009353 0.002675 0.004879 10 C 0.004402 0.011709 -0.009353 -0.042552 -0.008654 0.016265 11 H 0.001874 -0.003922 0.002675 -0.008654 0.008526 -0.001748 12 C 0.004310 0.000808 0.004879 0.016265 -0.001748 -0.003221 13 H -0.000504 -0.002209 0.000627 -0.003232 0.002655 0.004219 14 H 0.000277 0.002264 -0.000765 0.006897 -0.001424 -0.005660 15 H -0.000078 0.000849 -0.000645 -0.003667 -0.002686 0.002881 16 O -0.000990 0.001741 -0.001957 0.001186 -0.001282 0.000167 17 O 0.000777 0.000510 -0.000426 -0.000254 0.000236 -0.000129 18 H 0.001749 -0.000712 0.001450 -0.001397 0.000098 -0.000336 19 O 0.003919 -0.004308 0.004623 -0.012310 0.003710 -0.007099 20 O -0.009895 0.003937 -0.008350 0.040907 0.002697 -0.012995 13 14 15 16 17 18 1 H -0.000055 0.000036 0.000014 0.000043 -0.000050 0.000014 2 C -0.000363 0.000384 0.000063 0.000162 -0.000035 -0.000038 3 H -0.000087 0.000062 0.000020 0.000031 -0.000085 0.000029 4 H -0.000010 0.000018 -0.000001 -0.000186 0.000122 -0.000007 5 C 0.000518 -0.000656 -0.000068 -0.000553 0.000429 -0.000946 6 H 0.000069 -0.000149 -0.000002 -0.000299 -0.000454 0.000255 7 C -0.000504 0.000277 -0.000078 -0.000990 0.000777 0.001749 8 H -0.002209 0.002264 0.000849 0.001741 0.000510 -0.000712 9 H 0.000627 -0.000765 -0.000645 -0.001957 -0.000426 0.001450 10 C -0.003232 0.006897 -0.003667 0.001186 -0.000254 -0.001397 11 H 0.002655 -0.001424 -0.002686 -0.001282 0.000236 0.000098 12 C 0.004219 -0.005660 0.002881 0.000167 -0.000129 -0.000336 13 H -0.001348 0.001161 -0.002064 -0.000085 -0.000003 0.000037 14 H 0.001161 -0.002084 0.001642 0.000129 0.000013 -0.000154 15 H -0.002064 0.001642 0.003615 0.000118 -0.000023 -0.000028 16 O -0.000085 0.000129 0.000118 0.011390 -0.002557 -0.000750 17 O -0.000003 0.000013 -0.000023 -0.002557 0.016464 0.003542 18 H 0.000037 -0.000154 -0.000028 -0.000750 0.003542 -0.007268 19 O -0.000903 0.000615 0.003864 -0.007807 0.001164 0.003670 20 O 0.001661 -0.005717 -0.003171 0.008126 -0.003909 -0.006990 19 20 1 H -0.000097 -0.000027 2 C -0.002125 -0.000871 3 H -0.000041 -0.000336 4 H -0.000303 0.000023 5 C -0.003280 0.003876 6 H 0.002251 -0.001719 7 C 0.003919 -0.009895 8 H -0.004308 0.003937 9 H 0.004623 -0.008350 10 C -0.012310 0.040907 11 H 0.003710 0.002697 12 C -0.007099 -0.012995 13 H -0.000903 0.001661 14 H 0.000615 -0.005717 15 H 0.003864 -0.003171 16 O -0.007807 0.008126 17 O 0.001164 -0.003909 18 H 0.003670 -0.006990 19 O 0.511255 -0.169874 20 O -0.169874 0.816939 Mulliken charges and spin densities: 1 2 1 H 0.281515 0.000026 2 C -1.075618 -0.001312 3 H 0.306994 0.000111 4 H 0.206377 -0.000059 5 C 0.473967 -0.000988 6 H 0.386976 0.000639 7 C -0.415381 0.010474 8 H 0.379887 -0.001726 9 H 0.180309 -0.000757 10 C 0.627788 -0.004491 11 H 0.328096 0.002368 12 C -1.174871 0.002689 13 H 0.280024 0.000084 14 H 0.252852 -0.003110 15 H 0.244607 0.000635 16 O -0.484772 0.006628 17 O -0.434405 0.015333 18 H 0.282489 -0.007779 19 O -0.240379 0.326923 20 O -0.406457 0.654312 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.280731 -0.001234 5 C 0.860942 -0.000350 7 C 0.144816 0.007991 10 C 0.955884 -0.002123 12 C -0.397388 0.000298 16 O -0.484772 0.006628 17 O -0.151916 0.007554 19 O -0.240379 0.326923 20 O -0.406457 0.654312 Electronic spatial extent (au): = 1297.1112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5802 Y= -4.0058 Z= 0.9134 Tot= 4.4020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.9620 YY= -54.6441 ZZ= -55.1020 XY= 1.3032 XZ= 0.2628 YZ= 0.4849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7260 YY= 0.5919 ZZ= 0.1340 XY= 1.3032 XZ= 0.2628 YZ= 0.4849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9354 YYY= 12.3840 ZZZ= -2.7163 XYY= 1.1839 XXY= -10.7687 XXZ= -0.3654 XZZ= 0.3885 YZZ= 1.9494 YYZ= 0.0772 XYZ= 2.5201 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7887 YYYY= -525.0012 ZZZZ= -190.5469 XXXY= 12.0436 XXXZ= -8.4600 YYYX= -3.7155 YYYZ= -4.0036 ZZZX= -5.4333 ZZZY= 1.7126 XXYY= -258.3657 XXZZ= -183.5268 YYZZ= -120.9089 XXYZ= 0.4491 YYXZ= 3.7895 ZZXY= 0.3884 N-N= 5.111411683154D+02 E-N=-2.188972360007D+03 KE= 4.946824520046D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 -0.00408 -0.00146 -0.00136 2 C(13) -0.00007 -0.08221 -0.02934 -0.02742 3 H(1) 0.00000 0.01500 0.00535 0.00500 4 H(1) -0.00001 -0.04197 -0.01497 -0.01400 5 C(13) -0.00071 -0.80136 -0.28594 -0.26730 6 H(1) 0.00046 2.07585 0.74071 0.69243 7 C(13) 0.00121 1.36493 0.48704 0.45529 8 H(1) -0.00046 -2.07739 -0.74126 -0.69294 9 H(1) -0.00021 -0.92879 -0.33141 -0.30981 10 C(13) -0.01023 -11.49771 -4.10267 -3.83522 11 H(1) -0.00020 -0.89810 -0.32046 -0.29957 12 C(13) 0.00618 6.94506 2.47817 2.31662 13 H(1) -0.00033 -1.48844 -0.53111 -0.49649 14 H(1) -0.00010 -0.43963 -0.15687 -0.14664 15 H(1) -0.00028 -1.24274 -0.44344 -0.41453 16 O(17) 0.00136 -0.82451 -0.29421 -0.27503 17 O(17) -0.00462 2.80071 0.99936 0.93422 18 H(1) -0.00169 -7.57024 -2.70125 -2.52516 19 O(17) 0.04391 -26.61519 -9.49696 -8.87787 20 O(17) 0.03888 -23.57055 -8.41056 -7.86229 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000065 0.001141 -0.001205 2 Atom 0.001034 0.000774 -0.001808 3 Atom 0.000592 0.001361 -0.001952 4 Atom 0.001140 0.000008 -0.001148 5 Atom 0.003084 -0.000260 -0.002824 6 Atom 0.001503 -0.000625 -0.000878 7 Atom -0.000725 -0.004514 0.005239 8 Atom -0.002540 0.002937 -0.000397 9 Atom -0.004710 -0.000723 0.005433 10 Atom -0.005969 0.011077 -0.005108 11 Atom -0.006876 0.015990 -0.009114 12 Atom 0.007274 -0.004876 -0.002397 13 Atom -0.002236 0.004330 -0.002095 14 Atom -0.001855 0.001737 0.000118 15 Atom 0.003623 0.001585 -0.005208 16 Atom 0.043194 -0.022013 -0.021181 17 Atom 0.077894 -0.042321 -0.035574 18 Atom 0.031215 -0.014039 -0.017176 19 Atom 1.725983 -0.846438 -0.879544 20 Atom 2.774560 -1.406098 -1.368462 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001737 -0.000224 -0.000247 2 Atom 0.002703 0.000013 0.000060 3 Atom 0.003225 0.000989 0.001246 4 Atom 0.001604 0.000153 0.000170 5 Atom 0.004349 -0.002444 -0.001634 6 Atom 0.002084 -0.001989 -0.001191 7 Atom 0.003141 -0.016936 -0.005027 8 Atom 0.001514 -0.001568 -0.004059 9 Atom 0.004721 -0.005909 -0.007674 10 Atom 0.001177 -0.000035 -0.007830 11 Atom 0.002881 -0.000209 0.002044 12 Atom -0.008836 0.018623 -0.006688 13 Atom -0.002233 0.001500 -0.003114 14 Atom -0.006371 0.006517 -0.005385 15 Atom -0.007686 0.000020 -0.000624 16 Atom 0.013246 -0.014493 -0.005035 17 Atom -0.004324 -0.030934 0.002711 18 Atom -0.007123 -0.012392 0.002133 19 Atom -0.201326 -0.240019 -0.026908 20 Atom -0.280080 -0.419106 0.007582 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0013 -0.673 -0.240 -0.224 0.5252 -0.2980 0.7971 1 H(1) Bbb -0.0012 -0.635 -0.227 -0.212 0.6117 -0.5190 -0.5971 Bcc 0.0025 1.308 0.467 0.436 0.5916 0.8011 -0.0903 Baa -0.0018 -0.247 -0.088 -0.082 0.4596 -0.4921 0.7393 2 C(13) Bbb -0.0018 -0.238 -0.085 -0.079 -0.5147 0.5308 0.6733 Bcc 0.0036 0.485 0.173 0.162 0.7238 0.6899 0.0094 Baa -0.0024 -1.278 -0.456 -0.426 0.2953 -0.5195 0.8018 3 H(1) Bbb -0.0022 -1.181 -0.421 -0.394 0.7066 -0.4461 -0.5493 Bcc 0.0046 2.459 0.877 0.820 0.6431 0.7288 0.2353 Baa -0.0012 -0.640 -0.228 -0.213 0.2915 -0.5026 0.8139 4 H(1) Bbb -0.0011 -0.582 -0.208 -0.194 -0.5024 0.6436 0.5774 Bcc 0.0023 1.222 0.436 0.408 0.8141 0.5771 0.0649 Baa -0.0037 -0.498 -0.178 -0.166 0.2794 0.1001 0.9549 5 C(13) Bbb -0.0032 -0.435 -0.155 -0.145 -0.5458 0.8348 0.0722 Bcc 0.0070 0.933 0.333 0.311 0.7900 0.5414 -0.2879 Baa -0.0020 -1.070 -0.382 -0.357 0.4637 0.0627 0.8838 6 H(1) Bbb -0.0019 -1.012 -0.361 -0.338 -0.4413 0.8813 0.1690 Bcc 0.0039 2.083 0.743 0.695 0.7683 0.4684 -0.4363 Baa -0.0150 -2.014 -0.719 -0.672 0.7535 0.0866 0.6517 7 C(13) Bbb -0.0058 -0.779 -0.278 -0.260 -0.2121 0.9703 0.1164 Bcc 0.0208 2.793 0.997 0.932 -0.6223 -0.2259 0.7495 Baa -0.0035 -1.887 -0.673 -0.629 0.6660 0.2782 0.6921 8 H(1) Bbb -0.0026 -1.410 -0.503 -0.470 0.7070 -0.5313 -0.4668 Bcc 0.0062 3.297 1.177 1.100 0.2379 0.8002 -0.5505 Baa -0.0079 -4.241 -1.513 -1.415 0.8938 -0.4217 0.1529 9 H(1) Bbb -0.0058 -3.075 -1.097 -1.026 0.2397 0.7372 0.6317 Bcc 0.0137 7.316 2.611 2.440 -0.3791 -0.5280 0.7600 Baa -0.0083 -1.120 -0.400 -0.374 -0.1731 0.3772 0.9098 10 C(13) Bbb -0.0060 -0.799 -0.285 -0.267 0.9834 0.0152 0.1809 Bcc 0.0143 1.920 0.685 0.640 0.0544 0.9260 -0.3736 Baa -0.0094 -4.999 -1.784 -1.667 0.1987 -0.1011 0.9748 11 H(1) Bbb -0.0071 -3.807 -1.358 -1.270 0.9725 -0.1027 -0.2089 Bcc 0.0165 8.806 3.142 2.937 0.1212 0.9896 0.0780 Baa -0.0168 -2.255 -0.805 -0.752 -0.6148 -0.0133 0.7886 12 C(13) Bbb -0.0089 -1.193 -0.426 -0.398 0.2611 0.9401 0.2194 Bcc 0.0257 3.448 1.230 1.150 0.7442 -0.3408 0.5745 Baa -0.0038 -2.001 -0.714 -0.667 -0.5734 0.1518 0.8051 13 H(1) Bbb -0.0026 -1.413 -0.504 -0.471 0.7652 0.4503 0.4601 Bcc 0.0064 3.414 1.218 1.139 -0.2926 0.8799 -0.3744 Baa -0.0078 -4.183 -1.493 -1.395 0.8266 0.2732 -0.4920 14 H(1) Bbb -0.0044 -2.347 -0.837 -0.783 0.1500 0.7356 0.6606 Bcc 0.0122 6.530 2.330 2.178 -0.5424 0.6198 -0.5671 Baa -0.0056 -3.010 -1.074 -1.004 0.4331 0.5240 0.7334 15 H(1) Bbb -0.0047 -2.522 -0.900 -0.841 -0.4979 -0.5392 0.6792 Bcc 0.0104 5.532 1.974 1.845 0.7513 -0.6594 0.0274 Baa -0.0266 1.928 0.688 0.643 0.0023 0.7326 0.6806 16 O(17) Bbb -0.0224 1.622 0.579 0.541 0.2867 -0.6526 0.7014 Bcc 0.0491 -3.551 -1.267 -1.184 0.9580 0.1935 -0.2115 Baa -0.0446 3.228 1.152 1.077 0.1771 -0.5942 0.7846 17 O(17) Bbb -0.0414 2.992 1.068 0.998 0.1766 0.8034 0.5686 Bcc 0.0860 -6.220 -2.220 -2.075 0.9682 -0.0379 -0.2473 Baa -0.0202 -10.776 -3.845 -3.594 0.2234 -0.0781 0.9716 18 H(1) Bbb -0.0151 -8.070 -2.879 -2.692 0.1627 0.9858 0.0419 Bcc 0.0353 18.846 6.725 6.286 0.9611 -0.1488 -0.2329 Baa -0.9307 67.345 24.030 22.464 0.1163 0.5433 0.8314 19 O(17) Bbb -0.8322 60.221 21.488 20.087 0.0143 0.8361 -0.5484 Bcc 1.7629 -127.565 -45.518 -42.551 0.9931 -0.0757 -0.0894 Baa -1.4390 104.123 37.154 34.732 0.1109 0.8129 0.5718 20 O(17) Bbb -1.3960 101.011 36.043 33.694 0.0430 -0.5787 0.8144 Bcc 2.8349 -205.135 -73.197 -68.426 0.9929 -0.0657 -0.0991 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000224304 0.003766992 -0.001539255 2 6 0.000667986 0.000398639 0.001203959 3 1 -0.001318521 0.000510495 0.003304952 4 1 0.003918213 -0.000027366 0.001077241 5 6 -0.000226604 0.004345356 -0.003539079 6 1 0.002268800 -0.000352132 -0.002674072 7 6 0.000146363 -0.000465205 -0.001200963 8 1 -0.000230901 0.003128843 -0.002340733 9 1 -0.000670002 -0.002010430 -0.002557883 10 6 0.000016653 0.005212904 -0.001130951 11 1 0.000325501 0.001618897 0.002803834 12 6 -0.001203543 -0.000087486 -0.000300380 13 1 -0.000687838 0.003706093 -0.001543119 14 1 -0.001515682 -0.002161655 -0.002541469 15 1 -0.003104816 -0.000070244 0.002669794 16 8 0.003601441 0.005210848 0.013550195 17 8 0.007933343 -0.009235807 -0.012843766 18 1 -0.010026982 -0.004926017 0.003746093 19 8 0.002574096 0.009931546 0.016200538 20 8 -0.002243203 -0.018494270 -0.012344934 ------------------------------------------------------------------- Cartesian Forces: Max 0.018494270 RMS 0.005401162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022292481 RMS 0.003956918 Search for a local minimum. Step number 1 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00240 0.00382 0.00388 0.00439 0.00561 Eigenvalues --- 0.00637 0.01229 0.03090 0.03785 0.03976 Eigenvalues --- 0.04598 0.04668 0.04715 0.05514 0.05628 Eigenvalues --- 0.05696 0.05748 0.07713 0.07886 0.09049 Eigenvalues --- 0.12716 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17033 0.17182 Eigenvalues --- 0.19819 0.19913 0.22002 0.25000 0.25000 Eigenvalues --- 0.28538 0.29512 0.29558 0.29917 0.33807 Eigenvalues --- 0.33866 0.33950 0.34126 0.34164 0.34225 Eigenvalues --- 0.34255 0.34268 0.34295 0.34340 0.34343 Eigenvalues --- 0.38284 0.40278 0.51187 0.61531 RFO step: Lambda=-3.95260502D-03 EMin= 2.39696440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05378122 RMS(Int)= 0.00154501 Iteration 2 RMS(Cart)= 0.00151019 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07119 -0.00405 0.00000 -0.01172 -0.01172 2.05946 R2 2.06951 -0.00352 0.00000 -0.01017 -0.01017 2.05935 R3 2.06754 -0.00404 0.00000 -0.01163 -0.01163 2.05591 R4 2.88854 -0.00679 0.00000 -0.02266 -0.02266 2.86588 R5 2.07656 -0.00350 0.00000 -0.01024 -0.01024 2.06633 R6 2.90977 -0.00698 0.00000 -0.02413 -0.02413 2.88564 R7 2.71177 -0.01005 0.00000 -0.02472 -0.02472 2.68705 R8 2.07557 -0.00389 0.00000 -0.01136 -0.01136 2.06421 R9 2.06880 -0.00327 0.00000 -0.00943 -0.00943 2.05937 R10 2.88947 -0.00684 0.00000 -0.02287 -0.02287 2.86660 R11 2.06761 -0.00319 0.00000 -0.00917 -0.00917 2.05843 R12 2.88129 -0.00683 0.00000 -0.02253 -0.02253 2.85876 R13 2.80715 -0.00935 0.00000 -0.02721 -0.02721 2.77993 R14 2.07054 -0.00404 0.00000 -0.01168 -0.01168 2.05886 R15 2.06835 -0.00360 0.00000 -0.01037 -0.01037 2.05798 R16 2.06902 -0.00407 0.00000 -0.01174 -0.01174 2.05728 R17 2.73954 -0.01690 0.00000 -0.04370 -0.04370 2.69585 R18 1.85386 -0.01175 0.00000 -0.02278 -0.02278 1.83108 R19 2.49749 -0.02229 0.00000 -0.03600 -0.03600 2.46149 A1 1.89513 0.00053 0.00000 0.00210 0.00209 1.89721 A2 1.89248 0.00049 0.00000 0.00420 0.00420 1.89668 A3 1.92022 -0.00036 0.00000 -0.00218 -0.00219 1.91803 A4 1.88256 0.00063 0.00000 0.00379 0.00379 1.88635 A5 1.95040 -0.00090 0.00000 -0.00607 -0.00608 1.94432 A6 1.92167 -0.00032 0.00000 -0.00139 -0.00140 1.92028 A7 1.90760 0.00061 0.00000 0.00477 0.00477 1.91236 A8 2.00477 -0.00188 0.00000 -0.01135 -0.01135 1.99342 A9 1.81946 0.00085 0.00000 0.00230 0.00227 1.82173 A10 1.87443 0.00048 0.00000 0.00238 0.00240 1.87683 A11 1.88075 -0.00022 0.00000 0.00360 0.00359 1.88434 A12 1.97312 0.00025 0.00000 -0.00074 -0.00075 1.97237 A13 1.87870 0.00032 0.00000 -0.00274 -0.00282 1.87588 A14 1.90740 0.00041 0.00000 0.00540 0.00542 1.91281 A15 2.04439 -0.00118 0.00000 -0.00661 -0.00665 2.03774 A16 1.85608 0.00009 0.00000 0.00554 0.00555 1.86163 A17 1.87433 -0.00013 0.00000 -0.00691 -0.00696 1.86737 A18 1.89399 0.00058 0.00000 0.00614 0.00616 1.90016 A19 1.95065 -0.00016 0.00000 -0.00258 -0.00260 1.94805 A20 1.98351 -0.00123 0.00000 -0.00884 -0.00885 1.97466 A21 1.93906 0.00106 0.00000 0.00474 0.00471 1.94377 A22 1.92799 0.00074 0.00000 0.00389 0.00387 1.93186 A23 1.75099 0.00012 0.00000 0.00801 0.00801 1.75900 A24 1.89745 -0.00035 0.00000 -0.00310 -0.00309 1.89436 A25 1.91533 -0.00050 0.00000 -0.00309 -0.00310 1.91223 A26 1.93060 -0.00082 0.00000 -0.00553 -0.00555 1.92506 A27 1.93257 -0.00035 0.00000 -0.00157 -0.00157 1.93099 A28 1.89589 0.00053 0.00000 0.00207 0.00206 1.89795 A29 1.89036 0.00057 0.00000 0.00453 0.00453 1.89488 A30 1.89822 0.00063 0.00000 0.00393 0.00393 1.90215 A31 1.89394 -0.00372 0.00000 -0.01463 -0.01463 1.87931 A32 1.76347 -0.00092 0.00000 -0.00558 -0.00558 1.75789 A33 1.97006 -0.00375 0.00000 -0.01477 -0.01477 1.95529 D1 -1.13048 0.00008 0.00000 -0.00172 -0.00171 -1.13219 D2 0.97715 -0.00013 0.00000 -0.00282 -0.00282 0.97433 D3 -3.13730 -0.00036 0.00000 -0.00913 -0.00913 3.13675 D4 3.04610 0.00025 0.00000 0.00112 0.00112 3.04723 D5 -1.12945 0.00004 0.00000 0.00002 0.00001 -1.12944 D6 1.03928 -0.00019 0.00000 -0.00629 -0.00630 1.03298 D7 0.95436 0.00026 0.00000 0.00123 0.00123 0.95560 D8 3.06200 0.00005 0.00000 0.00013 0.00012 3.06212 D9 -1.05246 -0.00018 0.00000 -0.00618 -0.00619 -1.05865 D10 -1.05553 0.00014 0.00000 -0.03536 -0.03536 -1.09089 D11 -3.06435 -0.00035 0.00000 -0.04319 -0.04319 -3.10754 D12 1.05676 -0.00058 0.00000 -0.05109 -0.05107 1.00568 D13 1.07021 0.00005 0.00000 -0.03492 -0.03493 1.03529 D14 -0.93861 -0.00044 0.00000 -0.04276 -0.04276 -0.98136 D15 -3.10069 -0.00067 0.00000 -0.05065 -0.05064 3.13186 D16 -3.14072 0.00024 0.00000 -0.02934 -0.02935 3.11312 D17 1.13365 -0.00026 0.00000 -0.03717 -0.03718 1.09647 D18 -1.02843 -0.00049 0.00000 -0.04507 -0.04507 -1.07350 D19 2.95630 0.00059 0.00000 -0.01008 -0.01007 2.94623 D20 0.93063 -0.00042 0.00000 -0.01819 -0.01820 0.91244 D21 -1.13795 -0.00101 0.00000 -0.02308 -0.02309 -1.16104 D22 -0.82531 0.00009 0.00000 0.01959 0.01958 -0.80573 D23 -3.02198 0.00020 0.00000 0.02360 0.02356 -2.99842 D24 1.11471 0.00075 0.00000 0.03061 0.03059 1.14530 D25 1.28926 -0.00039 0.00000 0.00607 0.00610 1.29536 D26 -0.90741 -0.00028 0.00000 0.01008 0.01009 -0.89732 D27 -3.05390 0.00028 0.00000 0.01709 0.01712 -3.03679 D28 -2.99418 -0.00007 0.00000 0.01205 0.01206 -2.98212 D29 1.09233 0.00005 0.00000 0.01606 0.01604 1.10838 D30 -1.05416 0.00060 0.00000 0.02307 0.02307 -1.03109 D31 1.10166 -0.00037 0.00000 -0.00231 -0.00232 1.09934 D32 -0.98989 -0.00020 0.00000 0.00058 0.00056 -0.98933 D33 -3.09559 -0.00021 0.00000 0.00035 0.00033 -3.09525 D34 -1.10696 0.00019 0.00000 0.00495 0.00496 -1.10200 D35 3.08466 0.00037 0.00000 0.00784 0.00785 3.09251 D36 0.97897 0.00036 0.00000 0.00761 0.00761 0.98659 D37 -3.01238 -0.00013 0.00000 -0.00476 -0.00475 -3.01713 D38 1.17925 0.00005 0.00000 -0.00187 -0.00186 1.17738 D39 -0.92644 0.00003 0.00000 -0.00210 -0.00210 -0.92854 D40 0.99473 -0.00006 0.00000 0.03840 0.03838 1.03311 D41 3.05966 0.00026 0.00000 0.04169 0.04172 3.10137 D42 -1.20052 0.00102 0.00000 0.04863 0.04863 -1.15188 D43 1.82769 -0.00124 0.00000 -0.12003 -0.12003 1.70766 Item Value Threshold Converged? Maximum Force 0.022292 0.000450 NO RMS Force 0.003957 0.000300 NO Maximum Displacement 0.231418 0.001800 NO RMS Displacement 0.053937 0.001200 NO Predicted change in Energy=-2.074396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.619090 -2.641933 -0.060654 2 6 0 -1.798419 -1.681664 -0.543803 3 1 0 -1.244017 -1.653383 -1.481573 4 1 0 -2.858309 -1.600935 -0.775611 5 6 0 -1.381456 -0.553378 0.379812 6 1 0 -2.020142 -0.551576 1.267345 7 6 0 0.067152 -0.636396 0.855638 8 1 0 0.170144 -1.557053 1.434412 9 1 0 0.275302 0.186961 1.538539 10 6 0 1.138059 -0.665762 -0.218326 11 1 0 0.889410 -1.367063 -1.013858 12 6 0 2.520581 -0.945852 0.328226 13 1 0 2.540770 -1.937705 0.778592 14 1 0 2.782397 -0.211048 1.088171 15 1 0 3.262190 -0.911499 -0.468031 16 8 0 -1.656321 0.628973 -0.360708 17 8 0 -1.539009 1.735959 0.531455 18 1 0 -0.639157 2.034329 0.331113 19 8 0 1.179200 0.598691 -0.969013 20 8 0 1.419529 1.618632 -0.195296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089820 0.000000 3 H 1.771136 1.089759 0.000000 4 H 1.769323 1.087943 1.762689 0.000000 5 C 2.147682 1.516559 2.166484 2.147900 0.000000 6 H 2.508787 2.146280 3.061519 2.444862 1.093453 7 C 2.775821 2.555656 2.866354 3.485633 1.527014 8 H 2.571681 2.793583 3.242237 3.749355 2.127677 9 H 3.761486 3.482560 3.849191 4.286186 2.153045 10 C 3.395877 3.124243 2.871494 4.141990 2.591979 11 H 2.970936 2.746698 2.202782 3.762560 2.785898 12 C 4.490522 4.467170 4.236528 5.529923 3.922064 13 H 4.301710 4.543440 4.417443 5.628412 4.178427 14 H 5.157721 5.080347 4.989582 6.101069 4.237528 15 H 5.194925 5.119439 4.677987 6.166883 4.733977 16 O 3.284850 2.322231 2.575943 2.566985 1.421926 17 O 4.418477 3.592161 3.953093 3.818879 2.299757 18 H 4.793868 3.989733 4.153421 4.400525 2.692510 19 O 4.376892 3.774525 3.347617 4.601874 3.115053 20 O 5.234858 4.622618 4.410790 5.385376 3.590807 6 7 8 9 10 6 H 0.000000 7 C 2.129201 0.000000 8 H 2.415833 1.092335 0.000000 9 H 2.426530 1.089769 1.750281 0.000000 10 C 3.492061 1.516938 2.112534 2.134961 0.000000 11 H 3.786079 2.169100 2.558801 3.050713 1.089276 12 C 4.653553 2.528485 2.668663 2.790949 1.512790 13 H 4.791884 2.796091 2.488948 3.197510 2.139926 14 H 4.817930 2.758178 2.958966 2.578133 2.148848 15 H 5.571724 3.469300 3.687380 3.762238 2.152829 16 O 2.043678 2.459881 3.367067 2.744755 3.083046 17 O 2.450681 2.883213 3.818437 2.589467 3.673844 18 H 3.077427 2.811898 3.843210 2.388908 3.278852 19 O 4.069423 2.468085 3.382585 2.697105 1.471076 20 O 4.322089 2.831702 3.781783 2.522919 2.301784 11 12 13 14 15 11 H 0.000000 12 C 2.153910 0.000000 13 H 2.503099 1.089499 0.000000 14 H 3.055863 1.089037 1.770753 0.000000 15 H 2.477005 1.088664 1.768506 1.772737 0.000000 16 O 3.300229 4.516770 5.049893 4.744165 5.155223 17 O 4.232488 4.869669 5.495587 4.772350 5.573107 18 H 3.964206 4.343435 5.107761 4.161957 4.953488 19 O 1.987506 2.422343 3.367685 2.730921 2.621165 20 O 3.140931 2.839536 3.853981 2.617714 3.141870 16 17 18 19 20 16 O 0.000000 17 O 1.426581 0.000000 18 H 1.867689 0.968966 0.000000 19 O 2.900195 3.306576 2.656653 0.000000 20 O 3.235373 3.048751 2.165202 1.302565 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.578415 -2.660449 -0.063426 2 6 0 -1.766332 -1.704887 -0.552605 3 1 0 -1.200736 -1.671683 -1.483504 4 1 0 -2.824348 -1.641294 -0.797916 5 6 0 -1.378245 -0.566837 0.371614 6 1 0 -2.027939 -0.571445 1.251110 7 6 0 0.065396 -0.625834 0.865772 8 1 0 0.175189 -1.542595 1.449459 9 1 0 0.252382 0.203209 1.547916 10 6 0 1.149982 -0.642872 -0.194645 11 1 0 0.922049 -1.350924 -0.990403 12 6 0 2.529673 -0.899660 0.370197 13 1 0 2.559375 -1.889366 0.824741 14 1 0 2.770704 -0.158043 1.130401 15 1 0 3.280577 -0.856977 -0.416893 16 8 0 -1.661851 0.608336 -0.376991 17 8 0 -1.572636 1.720377 0.512132 18 1 0 -0.675011 2.031737 0.321821 19 8 0 1.181192 0.619196 -0.949810 20 8 0 1.396211 1.645638 -0.177243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436853 1.3200176 0.9739824 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 514.9053210368 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 = 514.8925075649 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.05D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.004082 0.004777 -0.006352 Ang= 1.02 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 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) = -497.866308596 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000032964 -0.000229454 -0.000367672 2 6 -0.000265037 -0.001203804 0.000539487 3 1 -0.000475209 -0.000023526 -0.000013054 4 1 0.000047465 -0.000220174 -0.000109322 5 6 -0.001464650 -0.000196203 -0.003119730 6 1 -0.000229043 -0.000110436 0.000052685 7 6 -0.000349677 -0.001201842 -0.000049810 8 1 -0.000017715 0.000501377 0.000534050 9 1 0.000521735 -0.000359144 0.000288713 10 6 0.000549058 0.001757016 -0.002662274 11 1 0.000196125 -0.000568340 0.000637399 12 6 0.000586235 -0.001084824 0.000247489 13 1 0.000238104 0.000093187 -0.000019073 14 1 0.000044251 -0.000177730 -0.000034671 15 1 0.000251234 -0.000028477 0.000178477 16 8 -0.000286852 0.001796255 0.005953131 17 8 0.003513265 -0.001692499 -0.004882218 18 1 -0.001602609 0.002426065 0.000991391 19 8 0.001041787 0.002494998 0.005177883 20 8 -0.002265503 -0.001972446 -0.003342880 ------------------------------------------------------------------- Cartesian Forces: Max 0.005953131 RMS 0.001690331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007684596 RMS 0.001311954 Search for a local minimum. Step number 2 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-03 DEPred=-2.07D-03 R= 7.55D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.0454D-01 6.6896D-01 Trust test= 7.55D-01 RLast= 2.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00388 0.00389 0.00439 0.00578 Eigenvalues --- 0.00774 0.01279 0.03188 0.03852 0.04060 Eigenvalues --- 0.04591 0.04699 0.04781 0.05567 0.05664 Eigenvalues --- 0.05713 0.05782 0.07616 0.07798 0.08971 Eigenvalues --- 0.12678 0.15686 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.16860 0.17105 Eigenvalues --- 0.19791 0.19968 0.22040 0.23652 0.25082 Eigenvalues --- 0.28760 0.29486 0.29767 0.31193 0.33752 Eigenvalues --- 0.33876 0.33959 0.34144 0.34189 0.34205 Eigenvalues --- 0.34263 0.34285 0.34322 0.34336 0.34563 Eigenvalues --- 0.36641 0.40566 0.49975 0.57553 RFO step: Lambda=-1.74491765D-03 EMin= 2.54251555D-03 Quartic linear search produced a step of -0.17300. Iteration 1 RMS(Cart)= 0.07961858 RMS(Int)= 0.00460879 Iteration 2 RMS(Cart)= 0.00477599 RMS(Int)= 0.00001760 Iteration 3 RMS(Cart)= 0.00001873 RMS(Int)= 0.00001361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05946 0.00003 0.00203 -0.00807 -0.00604 2.05342 R2 2.05935 -0.00023 0.00176 -0.00764 -0.00588 2.05347 R3 2.05591 -0.00004 0.00201 -0.00819 -0.00617 2.04974 R4 2.86588 0.00142 0.00392 -0.01172 -0.00780 2.85808 R5 2.06633 0.00018 0.00177 -0.00668 -0.00491 2.06142 R6 2.88564 0.00108 0.00417 -0.01359 -0.00941 2.87623 R7 2.68705 0.00071 0.00428 -0.01570 -0.01143 2.67562 R8 2.06421 -0.00014 0.00196 -0.00825 -0.00628 2.05793 R9 2.05937 0.00001 0.00163 -0.00654 -0.00491 2.05446 R10 2.86660 0.00031 0.00396 -0.01501 -0.01105 2.85555 R11 2.05843 -0.00014 0.00159 -0.00673 -0.00515 2.05329 R12 2.85876 0.00138 0.00390 -0.01179 -0.00789 2.85087 R13 2.77993 -0.00052 0.00471 -0.02022 -0.01551 2.76442 R14 2.05886 -0.00009 0.00202 -0.00834 -0.00632 2.05253 R15 2.05798 -0.00013 0.00179 -0.00754 -0.00574 2.05224 R16 2.05728 0.00004 0.00203 -0.00807 -0.00604 2.05124 R17 2.69585 -0.00171 0.00756 -0.03415 -0.02660 2.66925 R18 1.83108 -0.00095 0.00394 -0.01742 -0.01348 1.81760 R19 2.46149 -0.00395 0.00623 -0.03048 -0.02425 2.43724 A1 1.89721 -0.00030 -0.00036 0.00058 0.00022 1.89744 A2 1.89668 -0.00031 -0.00073 0.00160 0.00088 1.89756 A3 1.91803 0.00054 0.00038 0.00186 0.00224 1.92027 A4 1.88635 -0.00034 -0.00066 -0.00017 -0.00083 1.88552 A5 1.94432 0.00020 0.00105 -0.00333 -0.00227 1.94205 A6 1.92028 0.00017 0.00024 -0.00046 -0.00022 1.92006 A7 1.91236 -0.00062 -0.00082 -0.00085 -0.00169 1.91067 A8 1.99342 0.00121 0.00196 -0.00149 0.00048 1.99389 A9 1.82173 0.00056 -0.00039 0.00788 0.00750 1.82923 A10 1.87683 -0.00040 -0.00041 -0.00462 -0.00504 1.87178 A11 1.88434 0.00037 -0.00062 0.00365 0.00302 1.88736 A12 1.97237 -0.00113 0.00013 -0.00399 -0.00386 1.96850 A13 1.87588 -0.00001 0.00049 0.00715 0.00760 1.88348 A14 1.91281 -0.00021 -0.00094 -0.00343 -0.00439 1.90842 A15 2.03774 0.00098 0.00115 0.00031 0.00141 2.03915 A16 1.86163 -0.00020 -0.00096 -0.00184 -0.00277 1.85886 A17 1.86737 0.00042 0.00120 0.00690 0.00806 1.87543 A18 1.90016 -0.00104 -0.00107 -0.00873 -0.00981 1.89035 A19 1.94805 0.00069 0.00045 0.00096 0.00142 1.94947 A20 1.97466 0.00013 0.00153 -0.00644 -0.00490 1.96976 A21 1.94377 -0.00219 -0.00082 -0.00802 -0.00881 1.93495 A22 1.93186 -0.00082 -0.00067 -0.00096 -0.00165 1.93021 A23 1.75900 0.00030 -0.00139 0.00936 0.00797 1.76697 A24 1.89436 0.00192 0.00054 0.00694 0.00744 1.90180 A25 1.91223 0.00025 0.00054 -0.00085 -0.00032 1.91191 A26 1.92506 0.00003 0.00096 -0.00380 -0.00284 1.92222 A27 1.93099 0.00037 0.00027 0.00099 0.00126 1.93226 A28 1.89795 -0.00018 -0.00036 0.00022 -0.00014 1.89781 A29 1.89488 -0.00028 -0.00078 0.00189 0.00111 1.89599 A30 1.90215 -0.00021 -0.00068 0.00164 0.00096 1.90311 A31 1.87931 0.00768 0.00253 0.01567 0.01821 1.89752 A32 1.75789 0.00475 0.00097 0.02097 0.02194 1.77983 A33 1.95529 0.00379 0.00256 0.00248 0.00504 1.96033 D1 -1.13219 0.00012 0.00030 -0.01266 -0.01237 -1.14456 D2 0.97433 -0.00004 0.00049 -0.02026 -0.01978 0.95456 D3 3.13675 -0.00032 0.00158 -0.02055 -0.01897 3.11779 D4 3.04723 0.00000 -0.00019 -0.01247 -0.01266 3.03456 D5 -1.12944 -0.00016 0.00000 -0.02007 -0.02007 -1.14951 D6 1.03298 -0.00044 0.00109 -0.02036 -0.01926 1.01372 D7 0.95560 0.00017 -0.00021 -0.00981 -0.01002 0.94557 D8 3.06212 0.00002 -0.00002 -0.01741 -0.01743 3.04469 D9 -1.05865 -0.00026 0.00107 -0.01769 -0.01662 -1.07526 D10 -1.09089 0.00019 0.00612 0.04450 0.05061 -1.04028 D11 -3.10754 0.00054 0.00747 0.04457 0.05204 -3.05550 D12 1.00568 0.00137 0.00884 0.05914 0.06797 1.07366 D13 1.03529 -0.00011 0.00604 0.03910 0.04513 1.08041 D14 -0.98136 0.00024 0.00740 0.03916 0.04656 -0.93480 D15 3.13186 0.00107 0.00876 0.05373 0.06249 -3.08883 D16 3.11312 -0.00059 0.00508 0.03818 0.04326 -3.12681 D17 1.09647 -0.00024 0.00643 0.03825 0.04469 1.14116 D18 -1.07350 0.00059 0.00780 0.05282 0.06063 -1.01287 D19 2.94623 0.00064 0.00174 0.05808 0.05984 3.00607 D20 0.91244 0.00091 0.00315 0.05356 0.05669 0.96913 D21 -1.16104 0.00184 0.00399 0.05928 0.06328 -1.09776 D22 -0.80573 -0.00072 -0.00339 -0.04590 -0.04929 -0.85503 D23 -2.99842 -0.00027 -0.00408 -0.04028 -0.04434 -3.04276 D24 1.14530 -0.00123 -0.00529 -0.03859 -0.04389 1.10141 D25 1.29536 0.00022 -0.00106 -0.03117 -0.03222 1.26314 D26 -0.89732 0.00068 -0.00175 -0.02556 -0.02727 -0.92460 D27 -3.03679 -0.00028 -0.00296 -0.02386 -0.02682 -3.06361 D28 -2.98212 -0.00030 -0.00209 -0.03408 -0.03618 -3.01830 D29 1.10838 0.00015 -0.00278 -0.02846 -0.03123 1.07715 D30 -1.03109 -0.00081 -0.00399 -0.02676 -0.03078 -1.06186 D31 1.09934 0.00055 0.00040 0.00497 0.00539 1.10473 D32 -0.98933 0.00060 -0.00010 0.00759 0.00751 -0.98182 D33 -3.09525 0.00060 -0.00006 0.00739 0.00735 -3.08791 D34 -1.10200 0.00020 -0.00086 0.00947 0.00861 -1.09339 D35 3.09251 0.00025 -0.00136 0.01209 0.01073 3.10324 D36 0.98659 0.00024 -0.00132 0.01189 0.01057 0.99715 D37 -3.01713 -0.00075 0.00082 -0.00469 -0.00388 -3.02100 D38 1.17738 -0.00071 0.00032 -0.00207 -0.00176 1.17563 D39 -0.92854 -0.00071 0.00036 -0.00227 -0.00192 -0.93046 D40 1.03311 -0.00113 -0.00664 -0.10773 -0.11436 0.91875 D41 3.10137 -0.00111 -0.00722 -0.10492 -0.11218 2.98919 D42 -1.15188 -0.00117 -0.00841 -0.09899 -0.10737 -1.25925 D43 1.70766 0.00243 0.02077 0.17663 0.19740 1.90506 Item Value Threshold Converged? Maximum Force 0.007685 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.376929 0.001800 NO RMS Displacement 0.077951 0.001200 NO Predicted change in Energy=-1.049924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.653210 -2.643175 -0.052308 2 6 0 -1.822896 -1.681450 -0.528794 3 1 0 -1.285966 -1.660718 -1.473293 4 1 0 -2.881590 -1.580570 -0.742131 5 6 0 -1.370166 -0.564028 0.384363 6 1 0 -1.999748 -0.544553 1.274988 7 6 0 0.072377 -0.686518 0.854099 8 1 0 0.170375 -1.627655 1.393173 9 1 0 0.286281 0.103210 1.570004 10 6 0 1.141744 -0.662075 -0.213257 11 1 0 0.915263 -1.348423 -1.024568 12 6 0 2.522576 -0.925162 0.334478 13 1 0 2.562979 -1.926950 0.752233 14 1 0 2.756235 -0.210679 1.118256 15 1 0 3.268297 -0.846354 -0.450336 16 8 0 -1.608816 0.622672 -0.350145 17 8 0 -1.382020 1.731913 0.494441 18 1 0 -0.569073 2.096092 0.131651 19 8 0 1.145918 0.620205 -0.917333 20 8 0 1.220254 1.622516 -0.109088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086623 0.000000 3 H 1.766151 1.086647 0.000000 4 H 1.764625 1.084676 1.756997 0.000000 5 C 2.143280 1.512432 2.158866 2.141670 0.000000 6 H 2.507193 2.139495 3.050960 2.433052 1.090855 7 C 2.761835 2.548400 2.865469 3.474651 1.522033 8 H 2.538928 2.769473 3.215377 3.725081 2.126562 9 H 3.733116 3.469668 3.852929 4.268078 2.143541 10 C 3.429640 3.150838 2.911830 4.160596 2.583884 11 H 3.036235 2.802537 2.268102 3.814414 2.797061 12 C 4.531926 4.494478 4.279494 5.549203 3.909775 13 H 4.351610 4.575718 4.454011 5.656538 4.178817 14 H 5.170151 5.083737 5.015788 6.092841 4.206024 15 H 5.254352 5.159824 4.738242 6.200429 4.721416 16 O 3.279701 2.320931 2.565066 2.574467 1.415879 17 O 4.417451 3.590602 3.923155 3.840620 2.298609 18 H 4.865167 4.034610 4.147698 4.430471 2.789597 19 O 4.385548 3.776564 3.380201 4.592921 3.070423 20 O 5.143553 4.511441 4.349921 5.242673 3.425601 6 7 8 9 10 6 H 0.000000 7 C 2.119198 0.000000 8 H 2.428273 1.089009 0.000000 9 H 2.394276 1.087173 1.743731 0.000000 10 C 3.478168 1.511090 2.111047 2.120731 0.000000 11 H 3.798875 2.162861 2.545251 3.038859 1.086552 12 C 4.634742 2.516035 2.673421 2.754104 1.508617 13 H 4.796120 2.784267 2.494982 3.158109 2.133539 14 H 4.770263 2.738484 2.961431 2.530470 2.140856 15 H 5.551587 3.455576 3.688642 3.725032 2.147648 16 O 2.038700 2.447569 3.356881 2.747400 3.038897 17 O 2.484580 2.844897 3.808457 2.567633 3.549845 18 H 3.213574 2.945557 4.000564 2.602319 3.263946 19 O 4.007261 2.449079 3.367936 2.681997 1.462868 20 O 4.120711 2.752633 3.731305 2.449478 2.288311 11 12 13 14 15 11 H 0.000000 12 C 2.147001 0.000000 13 H 2.491322 1.086154 0.000000 14 H 3.045544 1.085998 1.765477 0.000000 15 H 2.473577 1.085469 1.763898 1.768268 0.000000 16 O 3.272772 4.464628 5.011954 4.680208 5.094537 17 O 4.131994 4.725623 5.386720 4.613889 5.400510 18 H 3.924893 4.327517 5.136121 4.165604 4.870534 19 O 1.984993 2.418755 3.359093 2.725273 2.621711 20 O 3.123716 2.895420 3.891464 2.688162 3.225872 16 17 18 19 20 16 O 0.000000 17 O 1.412508 0.000000 18 H 1.866591 0.961835 0.000000 19 O 2.812520 3.101528 2.493954 0.000000 20 O 3.010221 2.673583 1.866526 1.289734 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.641748 -2.641881 -0.048976 2 6 0 -1.817925 -1.680550 -0.523900 3 1 0 -1.287077 -1.657431 -1.471775 4 1 0 -2.878309 -1.583396 -0.730466 5 6 0 -1.363448 -0.561931 0.386921 6 1 0 -1.987431 -0.545153 1.281531 7 6 0 0.082480 -0.679429 0.847436 8 1 0 0.187294 -1.620460 1.385411 9 1 0 0.298069 0.110728 1.562361 10 6 0 1.144958 -0.650617 -0.226670 11 1 0 0.915812 -1.337396 -1.036869 12 6 0 2.530178 -0.908972 0.312164 13 1 0 2.576847 -1.910805 0.729158 14 1 0 2.766224 -0.194019 1.094798 15 1 0 3.270614 -0.827098 -0.477326 16 8 0 -1.611037 0.624246 -0.345470 17 8 0 -1.382894 1.733900 0.498210 18 1 0 -0.573584 2.101186 0.130451 19 8 0 1.140034 0.632002 -0.930123 20 8 0 1.215877 1.634193 -0.121868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1596430 1.3977300 1.0082291 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 521.4567342764 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 = 521.4440303604 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.10D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.005722 -0.008431 0.004435 Ang= -1.27 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.864930706 A.U. after 18 cycles NFock= 18 Conv=0.43D-08 -V/T= 2.0054 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000103461 -0.001765218 0.000789658 2 6 -0.000468297 -0.000018052 -0.000256837 3 1 0.000932631 -0.000106691 -0.001920128 4 1 -0.002237021 -0.000233787 -0.000815722 5 6 0.000761054 0.000287302 0.000504502 6 1 -0.001656635 -0.000190428 0.001977723 7 6 0.000150873 -0.000532082 0.002861438 8 1 0.000135778 -0.001783794 0.000931820 9 1 0.000020270 0.000985705 0.000987967 10 6 -0.000738108 -0.001212824 -0.001294688 11 1 -0.000268643 -0.001356060 -0.001502910 12 6 0.001064553 -0.000066670 -0.000260516 13 1 0.000440201 -0.001847432 0.000864699 14 1 0.000826698 0.001324709 0.001629938 15 1 0.001892528 0.000013214 -0.001288174 16 8 -0.001796007 -0.000344962 -0.004076191 17 8 -0.011194305 0.001514922 0.005253410 18 1 0.005918011 0.001556752 -0.001442165 19 8 -0.000602472 -0.004431976 -0.005777663 20 8 0.006715430 0.008207371 0.002833839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011194305 RMS 0.002734875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009998187 RMS 0.003566969 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 1.38D-03 DEPred=-1.05D-03 R=-1.31D+00 Trust test=-1.31D+00 RLast= 3.63D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66188. Iteration 1 RMS(Cart)= 0.04990550 RMS(Int)= 0.00197864 Iteration 2 RMS(Cart)= 0.00232461 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05342 0.00192 0.00400 0.00000 0.00400 2.05742 R2 2.05347 0.00213 0.00389 0.00000 0.00389 2.05736 R3 2.04974 0.00232 0.00409 0.00000 0.00409 2.05383 R4 2.85808 0.00340 0.00516 0.00000 0.00516 2.86324 R5 2.06142 0.00257 0.00325 0.00000 0.00325 2.06467 R6 2.87623 0.00919 0.00623 0.00000 0.00623 2.88246 R7 2.67562 0.00361 0.00756 0.00000 0.00756 2.68319 R8 2.05793 0.00202 0.00416 0.00000 0.00416 2.06209 R9 2.05446 0.00137 0.00325 0.00000 0.00325 2.05771 R10 2.85555 0.01000 0.00731 0.00000 0.00731 2.86286 R11 2.05329 0.00203 0.00341 0.00000 0.00341 2.05669 R12 2.85087 0.00431 0.00522 0.00000 0.00522 2.85609 R13 2.76442 0.00474 0.01027 0.00000 0.01027 2.77469 R14 2.05253 0.00205 0.00418 0.00000 0.00418 2.05672 R15 2.05224 0.00222 0.00380 0.00000 0.00380 2.05604 R16 2.05124 0.00223 0.00400 0.00000 0.00400 2.05524 R17 2.66925 0.00385 0.01760 0.00000 0.01760 2.68686 R18 1.81760 0.00614 0.00892 0.00000 0.00892 1.82652 R19 2.43724 0.00854 0.01605 0.00000 0.01605 2.45329 A1 1.89744 -0.00012 -0.00015 0.00000 -0.00015 1.89729 A2 1.89756 -0.00040 -0.00058 0.00000 -0.00058 1.89698 A3 1.92027 0.00003 -0.00148 0.00000 -0.00148 1.91879 A4 1.88552 -0.00042 0.00055 0.00000 0.00055 1.88607 A5 1.94205 0.00013 0.00151 0.00000 0.00151 1.94355 A6 1.92006 0.00075 0.00014 0.00000 0.00014 1.92020 A7 1.91067 0.00140 0.00112 0.00000 0.00112 1.91179 A8 1.99389 -0.00557 -0.00031 0.00000 -0.00032 1.99358 A9 1.82923 -0.00182 -0.00496 0.00000 -0.00496 1.82427 A10 1.87178 0.00088 0.00334 0.00000 0.00334 1.87512 A11 1.88736 -0.00319 -0.00200 0.00000 -0.00199 1.88536 A12 1.96850 0.00821 0.00256 0.00000 0.00256 1.97106 A13 1.88348 -0.00322 -0.00503 0.00000 -0.00502 1.87846 A14 1.90842 -0.00055 0.00291 0.00000 0.00291 1.91133 A15 2.03915 0.00596 -0.00094 0.00000 -0.00092 2.03823 A16 1.85886 0.00089 0.00183 0.00000 0.00182 1.86068 A17 1.87543 -0.00372 -0.00534 0.00000 -0.00533 1.87011 A18 1.89035 0.00021 0.00649 0.00000 0.00649 1.89684 A19 1.94947 -0.00348 -0.00094 0.00000 -0.00094 1.94853 A20 1.96976 -0.00052 0.00324 0.00000 0.00324 1.97300 A21 1.93495 0.00974 0.00583 0.00000 0.00583 1.94079 A22 1.93021 0.00179 0.00109 0.00000 0.00110 1.93131 A23 1.76697 -0.00064 -0.00527 0.00000 -0.00527 1.76169 A24 1.90180 -0.00691 -0.00493 0.00000 -0.00492 1.89689 A25 1.91191 0.00034 0.00021 0.00000 0.00021 1.91212 A26 1.92222 0.00035 0.00188 0.00000 0.00188 1.92410 A27 1.93226 0.00056 -0.00084 0.00000 -0.00084 1.93142 A28 1.89781 -0.00036 0.00009 0.00000 0.00009 1.89790 A29 1.89599 -0.00047 -0.00073 0.00000 -0.00073 1.89526 A30 1.90311 -0.00046 -0.00064 0.00000 -0.00064 1.90248 A31 1.89752 0.00020 -0.01205 0.00000 -0.01205 1.88547 A32 1.77983 0.00007 -0.01452 0.00000 -0.01452 1.76531 A33 1.96033 0.00686 -0.00334 0.00000 -0.00334 1.95699 D1 -1.14456 -0.00078 0.00819 0.00000 0.00819 -1.13637 D2 0.95456 -0.00237 0.01309 0.00000 0.01309 0.96765 D3 3.11779 0.00321 0.01255 0.00000 0.01255 3.13034 D4 3.03456 -0.00073 0.00838 0.00000 0.00838 3.04294 D5 -1.14951 -0.00232 0.01328 0.00000 0.01329 -1.13622 D6 1.01372 0.00326 0.01275 0.00000 0.01275 1.02647 D7 0.94557 -0.00078 0.00663 0.00000 0.00663 0.95221 D8 3.04469 -0.00237 0.01154 0.00000 0.01154 3.05623 D9 -1.07526 0.00321 0.01100 0.00000 0.01100 -1.06427 D10 -1.04028 -0.00057 -0.03349 0.00000 -0.03349 -1.07377 D11 -3.05550 0.00042 -0.03444 0.00000 -0.03444 -3.08994 D12 1.07366 -0.00390 -0.04499 0.00000 -0.04499 1.02867 D13 1.08041 -0.00172 -0.02987 0.00000 -0.02986 1.05055 D14 -0.93480 -0.00073 -0.03082 0.00000 -0.03082 -0.96562 D15 -3.08883 -0.00505 -0.04136 0.00000 -0.04136 -3.13020 D16 -3.12681 -0.00026 -0.02863 0.00000 -0.02863 3.12775 D17 1.14116 0.00073 -0.02958 0.00000 -0.02958 1.11158 D18 -1.01287 -0.00359 -0.04013 0.00000 -0.04013 -1.05300 D19 3.00607 -0.00455 -0.03960 0.00000 -0.03961 2.96646 D20 0.96913 -0.00378 -0.03752 0.00000 -0.03752 0.93161 D21 -1.09776 -0.00771 -0.04188 0.00000 -0.04189 -1.13964 D22 -0.85503 0.00236 0.03263 0.00000 0.03263 -0.82240 D23 -3.04276 0.00314 0.02935 0.00000 0.02935 -3.01341 D24 1.10141 0.00527 0.02905 0.00000 0.02905 1.13046 D25 1.26314 -0.00073 0.02133 0.00000 0.02132 1.28446 D26 -0.92460 0.00006 0.01805 0.00000 0.01804 -0.90655 D27 -3.06361 0.00218 0.01775 0.00000 0.01775 -3.04586 D28 -3.01830 -0.00148 0.02395 0.00000 0.02395 -2.99435 D29 1.07715 -0.00070 0.02067 0.00000 0.02067 1.09782 D30 -1.06186 0.00143 0.02037 0.00000 0.02038 -1.04149 D31 1.10473 -0.00359 -0.00357 0.00000 -0.00357 1.10116 D32 -0.98182 -0.00357 -0.00497 0.00000 -0.00497 -0.98679 D33 -3.08791 -0.00360 -0.00486 0.00000 -0.00486 -3.09277 D34 -1.09339 0.00002 -0.00570 0.00000 -0.00570 -1.09909 D35 3.10324 0.00004 -0.00710 0.00000 -0.00710 3.09614 D36 0.99715 0.00001 -0.00699 0.00000 -0.00699 0.99016 D37 -3.02100 0.00353 0.00257 0.00000 0.00257 -3.01844 D38 1.17563 0.00354 0.00116 0.00000 0.00116 1.17679 D39 -0.93046 0.00352 0.00127 0.00000 0.00127 -0.92919 D40 0.91875 0.00516 0.07569 0.00000 0.07569 0.99444 D41 2.98919 0.00502 0.07425 0.00000 0.07426 3.06345 D42 -1.25925 0.00401 0.07106 0.00000 0.07106 -1.18819 D43 1.90506 -0.00244 -0.13065 0.00000 -0.13065 1.77440 Item Value Threshold Converged? Maximum Force 0.009998 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.248093 0.001800 NO RMS Displacement 0.051138 0.001200 NO Predicted change in Energy=-7.124872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.630693 -2.642886 -0.057824 2 6 0 -1.806756 -1.682143 -0.538790 3 1 0 -1.258047 -1.656462 -1.478759 4 1 0 -2.866280 -1.594687 -0.764572 5 6 0 -1.377926 -0.557375 0.381385 6 1 0 -2.013772 -0.549592 1.269843 7 6 0 0.068665 -0.653672 0.855443 8 1 0 0.170048 -1.581435 1.420879 9 1 0 0.278698 0.158484 1.549686 10 6 0 1.139042 -0.664673 -0.216600 11 1 0 0.897878 -1.361044 -1.017490 12 6 0 2.521147 -0.938832 0.330109 13 1 0 2.548299 -1.934212 0.769459 14 1 0 2.773418 -0.210694 1.098184 15 1 0 3.264173 -0.889319 -0.462544 16 8 0 -1.640485 0.626561 -0.357142 17 8 0 -1.486040 1.735345 0.519399 18 1 0 -0.611584 2.056671 0.261902 19 8 0 1.167490 0.606137 -0.951543 20 8 0 1.351539 1.622123 -0.164594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088739 0.000000 3 H 1.769450 1.088707 0.000000 4 H 1.767735 1.086838 1.760764 0.000000 5 C 2.146195 1.515163 2.163908 2.145793 0.000000 6 H 2.508253 2.143988 3.057956 2.440868 1.092574 7 C 2.771074 2.553203 2.866052 3.481933 1.525330 8 H 2.560452 2.785355 3.233108 3.741078 2.127316 9 H 3.752005 3.478327 3.850597 4.280221 2.149834 10 C 3.407341 3.133174 2.884914 4.148229 2.589253 11 H 2.992951 2.765376 2.224423 3.779873 2.789627 12 C 4.504672 4.476409 4.250800 5.536500 3.918024 13 H 4.318633 4.554290 4.429435 5.637924 4.178699 14 H 5.162181 5.081618 4.998359 6.098483 4.227014 15 H 5.215219 5.133099 4.698050 6.178286 4.729851 16 O 3.283134 2.321800 2.572251 2.569536 1.419882 17 O 4.418486 3.591914 3.943218 3.826585 2.299413 18 H 4.819403 4.006030 4.151526 4.412450 2.726682 19 O 4.380036 3.775279 3.358651 4.598900 3.099936 20 O 5.205326 4.586178 4.391593 5.338336 3.535292 6 7 8 9 10 6 H 0.000000 7 C 2.125818 0.000000 8 H 2.420038 1.091211 0.000000 9 H 2.415596 1.088891 1.748060 0.000000 10 C 3.487549 1.514961 2.112047 2.130152 0.000000 11 H 3.790522 2.166990 2.554203 3.046759 1.088355 12 C 4.647590 2.524274 2.670277 2.778497 1.511379 13 H 4.793751 2.792089 2.490959 3.184214 2.137766 14 H 4.802240 2.751517 2.959831 2.561986 2.146145 15 H 5.565365 3.464663 3.687806 3.749669 2.151077 16 O 2.041999 2.455718 3.363724 2.745607 3.068030 17 O 2.462235 2.870093 3.815275 2.581140 3.632194 18 H 3.126449 2.856744 3.897434 2.460509 3.270989 19 O 4.048543 2.461653 3.377684 2.691931 1.468301 20 O 4.254324 2.804547 3.764629 2.496394 2.297237 11 12 13 14 15 11 H 0.000000 12 C 2.151577 0.000000 13 H 2.499119 1.088368 0.000000 14 H 3.052381 1.088010 1.768969 0.000000 15 H 2.475851 1.087584 1.766948 1.771227 0.000000 16 O 3.290885 4.499105 5.037132 4.722448 5.134654 17 O 4.199133 4.821265 5.459310 4.718585 5.515215 18 H 3.949189 4.334938 5.115624 4.159152 4.921907 19 O 1.986665 2.421146 3.364795 2.729029 2.621371 20 O 3.135686 2.858532 3.866808 2.641130 3.170849 16 17 18 19 20 16 O 0.000000 17 O 1.421823 0.000000 18 H 1.867370 0.966555 0.000000 19 O 2.870271 3.237284 2.596460 0.000000 20 O 3.159181 2.921047 2.055378 1.298227 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.600087 -2.654808 -0.057720 2 6 0 -1.784034 -1.697427 -0.542424 3 1 0 -1.230044 -1.668168 -1.479185 4 1 0 -2.843104 -1.622492 -0.774741 5 6 0 -1.373343 -0.565392 0.377114 6 1 0 -2.014531 -0.562307 1.261754 7 6 0 0.071380 -0.644138 0.860027 8 1 0 0.179779 -1.569148 1.428663 9 1 0 0.268145 0.172228 1.553218 10 6 0 1.148196 -0.646066 -0.205604 11 1 0 0.919641 -1.347298 -1.005949 12 6 0 2.529998 -0.903188 0.350076 13 1 0 2.565683 -1.896989 0.792378 14 1 0 2.769499 -0.170157 1.117584 15 1 0 3.277142 -0.847513 -0.438285 16 8 0 -1.644743 0.613489 -0.366287 17 8 0 -1.507975 1.726340 0.508033 18 1 0 -0.635654 2.056756 0.254833 19 8 0 1.166784 0.622959 -0.943937 20 8 0 1.334728 1.643106 -0.158770 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1474110 1.3464589 0.9855373 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 517.0374416481 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 = 517.0246498965 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.06D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001835 -0.002927 0.001511 Ang= -0.43 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.003887 0.005502 -0.002923 Ang= 0.84 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.866641243 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000014105 -0.000742857 0.000023566 2 6 -0.000350172 -0.000794028 0.000276207 3 1 0.000025516 -0.000044071 -0.000649595 4 1 -0.000718688 -0.000236544 -0.000359437 5 6 -0.000679670 -0.000002302 -0.001866664 6 1 -0.000703805 -0.000145101 0.000704131 7 6 -0.000200913 -0.000916519 0.000948691 8 1 0.000042159 -0.000277396 0.000667553 9 1 0.000302306 0.000122471 0.000475525 10 6 -0.000084975 0.000668954 -0.002153584 11 1 0.000041952 -0.000837110 -0.000091214 12 6 0.000771550 -0.000689588 0.000031122 13 1 0.000282946 -0.000543712 0.000282031 14 1 0.000314440 0.000339733 0.000519290 15 1 0.000809418 -0.000037354 -0.000318154 16 8 -0.000635672 0.001045716 0.002655799 17 8 -0.000973540 -0.000520123 -0.002052160 18 1 0.001322951 0.001916011 0.000514739 19 8 0.000375672 0.000378238 0.001831278 20 8 0.000044420 0.001315584 -0.001439121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655799 RMS 0.000873543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761124 RMS 0.001013002 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00387 0.00396 0.00439 0.00594 Eigenvalues --- 0.00942 0.02088 0.03602 0.04018 0.04198 Eigenvalues --- 0.04671 0.04723 0.04829 0.05572 0.05665 Eigenvalues --- 0.05708 0.05784 0.07702 0.07835 0.08981 Eigenvalues --- 0.12700 0.15159 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16037 0.16920 0.19046 Eigenvalues --- 0.19780 0.20735 0.21887 0.23439 0.26427 Eigenvalues --- 0.28771 0.29701 0.30052 0.31000 0.33786 Eigenvalues --- 0.33876 0.34063 0.34143 0.34189 0.34237 Eigenvalues --- 0.34265 0.34287 0.34321 0.34343 0.36039 Eigenvalues --- 0.37128 0.40668 0.51805 0.58219 RFO step: Lambda=-4.77548791D-04 EMin= 2.67485657D-03 Quartic linear search produced a step of -0.01138. Iteration 1 RMS(Cart)= 0.03955813 RMS(Int)= 0.00099505 Iteration 2 RMS(Cart)= 0.00108465 RMS(Int)= 0.00000877 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05742 0.00067 0.00002 0.00064 0.00066 2.05808 R2 2.05736 0.00057 0.00002 0.00042 0.00044 2.05780 R3 2.05383 0.00076 0.00002 0.00084 0.00087 2.05469 R4 2.86324 0.00207 0.00003 0.00488 0.00491 2.86816 R5 2.06467 0.00098 0.00002 0.00172 0.00174 2.06640 R6 2.88246 0.00282 0.00004 0.00744 0.00747 2.88993 R7 2.68319 0.00151 0.00004 0.00126 0.00130 2.68449 R8 2.06209 0.00059 0.00002 0.00039 0.00041 2.06250 R9 2.05771 0.00045 0.00002 0.00028 0.00030 2.05800 R10 2.86286 0.00275 0.00004 0.00658 0.00662 2.86948 R11 2.05669 0.00059 0.00002 0.00061 0.00063 2.05732 R12 2.85609 0.00235 0.00003 0.00564 0.00567 2.86176 R13 2.77469 0.00128 0.00006 0.00050 0.00056 2.77525 R14 2.05672 0.00062 0.00002 0.00046 0.00048 2.05720 R15 2.05604 0.00067 0.00002 0.00069 0.00071 2.05675 R16 2.05524 0.00078 0.00002 0.00094 0.00096 2.05620 R17 2.68686 0.00018 0.00010 -0.00460 -0.00450 2.68235 R18 1.82652 0.00170 0.00005 0.00047 0.00052 1.82705 R19 2.45329 0.00016 0.00009 -0.00429 -0.00419 2.44910 A1 1.89729 -0.00024 0.00000 -0.00092 -0.00093 1.89636 A2 1.89698 -0.00034 0.00000 -0.00150 -0.00150 1.89548 A3 1.91879 0.00037 -0.00001 0.00283 0.00282 1.92161 A4 1.88607 -0.00036 0.00000 -0.00281 -0.00281 1.88326 A5 1.94355 0.00016 0.00001 0.00032 0.00033 1.94388 A6 1.92020 0.00038 0.00000 0.00191 0.00191 1.92211 A7 1.91179 -0.00027 0.00001 -0.00589 -0.00588 1.90591 A8 1.99358 0.00003 0.00000 0.00183 0.00179 1.99536 A9 1.82427 0.00016 -0.00003 0.00551 0.00545 1.82972 A10 1.87512 -0.00006 0.00002 -0.00386 -0.00383 1.87129 A11 1.88536 -0.00025 -0.00001 -0.00350 -0.00349 1.88187 A12 1.97106 0.00035 0.00001 0.00545 0.00544 1.97650 A13 1.87846 -0.00037 -0.00003 -0.00069 -0.00073 1.87773 A14 1.91133 -0.00030 0.00002 -0.00019 -0.00018 1.91115 A15 2.03823 0.00134 -0.00001 0.00743 0.00742 2.04565 A16 1.86068 0.00000 0.00001 -0.00510 -0.00509 1.85559 A17 1.87011 -0.00033 -0.00003 -0.00037 -0.00041 1.86970 A18 1.89684 -0.00044 0.00004 -0.00219 -0.00216 1.89468 A19 1.94853 -0.00024 -0.00001 -0.00472 -0.00475 1.94379 A20 1.97300 0.00007 0.00002 0.00024 0.00022 1.97323 A21 1.94079 0.00049 0.00003 0.00527 0.00529 1.94608 A22 1.93131 -0.00021 0.00001 -0.00625 -0.00626 1.92505 A23 1.76169 0.00000 -0.00003 0.00222 0.00221 1.76390 A24 1.89689 -0.00011 -0.00003 0.00369 0.00365 1.90053 A25 1.91212 0.00026 0.00000 0.00134 0.00133 1.91345 A26 1.92410 0.00013 0.00001 0.00012 0.00013 1.92423 A27 1.93142 0.00046 0.00000 0.00297 0.00296 1.93438 A28 1.89790 -0.00023 0.00000 -0.00163 -0.00163 1.89627 A29 1.89526 -0.00034 0.00000 -0.00156 -0.00156 1.89370 A30 1.90248 -0.00029 0.00000 -0.00135 -0.00136 1.90112 A31 1.88547 0.00468 -0.00007 0.02037 0.02030 1.90577 A32 1.76531 0.00303 -0.00008 0.02122 0.02113 1.78644 A33 1.95699 0.00476 -0.00002 0.01827 0.01825 1.97524 D1 -1.13637 -0.00007 0.00005 -0.01218 -0.01213 -1.14850 D2 0.96765 -0.00032 0.00008 -0.02022 -0.02015 0.94750 D3 3.13034 0.00025 0.00007 -0.00829 -0.00821 3.12213 D4 3.04294 -0.00013 0.00005 -0.01312 -0.01307 3.02987 D5 -1.13622 -0.00038 0.00008 -0.02116 -0.02108 -1.15731 D6 1.02647 0.00020 0.00007 -0.00923 -0.00915 1.01732 D7 0.95221 -0.00003 0.00004 -0.01106 -0.01102 0.94119 D8 3.05623 -0.00028 0.00007 -0.01910 -0.01903 3.03719 D9 -1.06427 0.00030 0.00006 -0.00717 -0.00710 -1.07137 D10 -1.07377 0.00002 -0.00019 -0.03311 -0.03331 -1.10708 D11 -3.08994 0.00037 -0.00020 -0.02661 -0.02680 -3.11674 D12 1.02867 0.00019 -0.00026 -0.02918 -0.02944 0.99923 D13 1.05055 -0.00035 -0.00017 -0.04222 -0.04239 1.00816 D14 -0.96562 0.00001 -0.00018 -0.03571 -0.03589 -1.00151 D15 -3.13020 -0.00017 -0.00024 -0.03828 -0.03852 3.11446 D16 3.12775 -0.00049 -0.00017 -0.04585 -0.04602 3.08172 D17 1.11158 -0.00013 -0.00017 -0.03935 -0.03952 1.07205 D18 -1.05300 -0.00031 -0.00023 -0.04191 -0.04215 -1.09516 D19 2.96646 -0.00045 -0.00023 -0.01565 -0.01590 2.95056 D20 0.93161 -0.00012 -0.00022 -0.01005 -0.01026 0.92134 D21 -1.13964 -0.00009 -0.00024 -0.00623 -0.00646 -1.14610 D22 -0.82240 -0.00020 0.00019 -0.01243 -0.01224 -0.83463 D23 -3.01341 0.00022 0.00017 -0.00040 -0.00023 -3.01365 D24 1.13046 -0.00005 0.00017 -0.00937 -0.00920 1.12126 D25 1.28446 -0.00005 0.00012 -0.00871 -0.00858 1.27588 D26 -0.90655 0.00037 0.00011 0.00332 0.00342 -0.90313 D27 -3.04586 0.00010 0.00010 -0.00565 -0.00555 -3.05141 D28 -2.99435 -0.00044 0.00014 -0.01594 -0.01579 -3.01014 D29 1.09782 -0.00002 0.00012 -0.00391 -0.00379 1.09403 D30 -1.04149 -0.00029 0.00012 -0.01287 -0.01276 -1.05425 D31 1.10116 -0.00035 -0.00002 -0.00356 -0.00358 1.09759 D32 -0.98679 -0.00031 -0.00003 -0.00246 -0.00249 -0.98928 D33 -3.09277 -0.00032 -0.00003 -0.00278 -0.00281 -3.09558 D34 -1.09909 0.00009 -0.00003 0.00757 0.00753 -1.09156 D35 3.09614 0.00013 -0.00004 0.00867 0.00862 3.10476 D36 0.99016 0.00011 -0.00004 0.00835 0.00830 0.99846 D37 -3.01844 0.00025 0.00001 0.00613 0.00614 -3.01229 D38 1.17679 0.00029 0.00001 0.00722 0.00723 1.18402 D39 -0.92919 0.00027 0.00001 0.00690 0.00691 -0.92227 D40 0.99444 0.00021 0.00044 0.00839 0.00883 1.00327 D41 3.06345 0.00014 0.00043 0.00641 0.00685 3.07030 D42 -1.18819 -0.00014 0.00041 0.00186 0.00226 -1.18593 D43 1.77440 0.00043 -0.00076 0.08013 0.07937 1.85377 Item Value Threshold Converged? Maximum Force 0.004761 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.171363 0.001800 NO RMS Displacement 0.039897 0.001200 NO Predicted change in Energy=-2.446927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.604500 -2.641186 -0.099114 2 6 0 -1.804179 -1.671809 -0.553595 3 1 0 -1.273856 -1.616409 -1.503058 4 1 0 -2.869042 -1.598599 -0.760767 5 6 0 -1.376809 -0.557910 0.384588 6 1 0 -2.008357 -0.577272 1.277057 7 6 0 0.075099 -0.653104 0.855342 8 1 0 0.174099 -1.572325 1.435386 9 1 0 0.289523 0.165708 1.540612 10 6 0 1.151581 -0.681790 -0.215218 11 1 0 0.912239 -1.398051 -0.999389 12 6 0 2.533759 -0.953739 0.340630 13 1 0 2.556641 -1.941923 0.796777 14 1 0 2.787178 -0.214696 1.098377 15 1 0 3.281771 -0.920490 -0.448878 16 8 0 -1.659539 0.641472 -0.322213 17 8 0 -1.533212 1.744860 0.561749 18 1 0 -0.702265 2.146565 0.273785 19 8 0 1.184510 0.572012 -0.979204 20 8 0 1.374170 1.616981 -0.236435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089090 0.000000 3 H 1.769337 1.088941 0.000000 4 H 1.767439 1.087297 1.759526 0.000000 5 C 2.150779 1.517762 2.166616 2.149798 0.000000 6 H 2.513302 2.142659 3.057505 2.436517 1.093494 7 C 2.772095 2.560186 2.882653 3.489089 1.529284 8 H 2.580807 2.807049 3.276121 3.752930 2.130382 9 H 3.762270 3.485077 3.857982 4.287850 2.153294 10 C 3.383592 3.135467 2.900825 4.159756 2.601512 11 H 2.947856 2.766334 2.253968 3.794107 2.803742 12 C 4.490661 4.486978 4.282085 5.551503 3.930796 13 H 4.313547 4.573097 4.479722 5.655251 4.190158 14 H 5.158359 5.092421 5.022376 6.112646 4.238641 15 H 5.192183 5.142210 4.727508 6.195934 4.746419 16 O 3.290690 2.329319 2.577047 2.583243 1.420571 17 O 4.436126 3.604308 3.953330 3.835649 2.314864 18 H 4.886270 4.059402 4.200459 4.448760 2.789529 19 O 4.344856 3.761401 3.332742 4.603319 3.114001 20 O 5.198395 4.584608 4.367057 5.349741 3.561419 6 7 8 9 10 6 H 0.000000 7 C 2.127060 0.000000 8 H 2.403812 1.091430 0.000000 9 H 2.429348 1.089048 1.745038 0.000000 10 C 3.496143 1.518464 2.114951 2.131745 0.000000 11 H 3.792857 2.166974 2.550167 3.047084 1.088686 12 C 4.652896 2.529885 2.673787 2.780237 1.514378 13 H 4.788752 2.796880 2.494180 3.183587 2.141557 14 H 4.812540 2.758014 2.963936 2.564871 2.149160 15 H 5.575132 3.472064 3.692284 3.753857 2.156220 16 O 2.040754 2.464048 3.369314 2.737756 3.108836 17 O 2.475827 2.902256 3.831692 2.602740 3.701407 18 H 3.183035 2.963215 3.993429 2.551918 3.416937 19 O 4.075042 2.469263 3.383690 2.704729 1.468598 20 O 4.306610 2.834228 3.795633 2.537824 2.309620 11 12 13 14 15 11 H 0.000000 12 C 2.149975 0.000000 13 H 2.495209 1.088624 0.000000 14 H 3.052269 1.088387 1.768451 0.000000 15 H 2.479074 1.088094 1.766577 1.771092 0.000000 16 O 3.351456 4.535174 5.069738 4.745987 5.183850 17 O 4.277297 4.885855 5.511307 4.774265 5.595490 18 H 4.097791 4.481986 5.254495 4.293218 5.079528 19 O 1.988891 2.427005 3.369974 2.739307 2.628177 20 O 3.144184 2.878585 3.889931 2.670835 3.181640 16 17 18 19 20 16 O 0.000000 17 O 1.419441 0.000000 18 H 1.880662 0.966832 0.000000 19 O 2.919773 3.337082 2.758462 0.000000 20 O 3.187846 3.017668 2.202808 1.296008 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.500795 -2.691209 -0.114424 2 6 0 -1.729263 -1.731167 -0.575117 3 1 0 -1.185102 -1.657812 -1.515489 4 1 0 -2.792400 -1.698973 -0.800764 5 6 0 -1.360778 -0.599683 0.366990 6 1 0 -2.006460 -0.641004 1.248532 7 6 0 0.085348 -0.638526 0.862894 8 1 0 0.209149 -1.551991 1.447253 9 1 0 0.256648 0.189411 1.549336 10 6 0 1.180477 -0.628707 -0.188927 11 1 0 0.982095 -1.355340 -0.974985 12 6 0 2.562177 -0.846634 0.391379 13 1 0 2.614687 -1.832188 0.850755 14 1 0 2.774216 -0.096761 1.151192 15 1 0 3.321915 -0.786772 -0.385258 16 8 0 -1.676600 0.586463 -0.348086 17 8 0 -1.607560 1.695873 0.534668 18 1 0 -0.787617 2.128224 0.259840 19 8 0 1.178961 0.623692 -0.955918 20 8 0 1.315937 1.676811 -0.213076 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1272713 1.3165899 0.9721242 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 514.2135186450 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 = 514.2007469916 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.001479 0.002738 -0.012536 Ang= 1.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866588055 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000217498 -0.000214533 0.000329144 2 6 -0.000105872 0.000850159 -0.000313865 3 1 0.000240193 0.000088752 -0.000479807 4 1 -0.000467241 -0.000025247 -0.000060010 5 6 0.000686958 0.000876512 0.001403722 6 1 -0.000198001 -0.000109890 0.000603380 7 6 0.000032561 0.000363484 -0.000351103 8 1 -0.000021967 -0.000459665 0.000217762 9 1 -0.000175859 0.000729539 0.000312348 10 6 -0.000007280 0.000580925 -0.000134406 11 1 -0.000119462 -0.000098842 -0.000467086 12 6 -0.000142641 0.000238322 0.000221681 13 1 0.000007863 -0.000425365 0.000197668 14 1 0.000258251 0.000336705 0.000364485 15 1 0.000236909 0.000072106 -0.000337526 16 8 0.000254424 0.000065233 -0.002431863 17 8 -0.000443771 -0.000240305 0.001620046 18 1 0.000804017 -0.001846929 -0.000824919 19 8 -0.000794258 -0.001254395 -0.001440889 20 8 -0.000262324 0.000473434 0.001571238 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431863 RMS 0.000688351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004657385 RMS 0.000888411 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 5.32D-05 DEPred=-2.45D-04 R=-2.17D-01 Trust test=-2.17D-01 RLast= 1.56D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56152. Iteration 1 RMS(Cart)= 0.02250049 RMS(Int)= 0.00031149 Iteration 2 RMS(Cart)= 0.00032791 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05808 0.00037 -0.00037 0.00000 -0.00037 2.05771 R2 2.05780 0.00054 -0.00025 0.00000 -0.00025 2.05755 R3 2.05469 0.00047 -0.00049 0.00000 -0.00049 2.05421 R4 2.86816 -0.00016 -0.00276 0.00000 -0.00276 2.86540 R5 2.06640 0.00061 -0.00098 0.00000 -0.00098 2.06543 R6 2.88993 -0.00093 -0.00420 0.00000 -0.00420 2.88573 R7 2.68449 -0.00101 -0.00073 0.00000 -0.00073 2.68376 R8 2.06250 0.00050 -0.00023 0.00000 -0.00023 2.06227 R9 2.05800 0.00071 -0.00017 0.00000 -0.00017 2.05784 R10 2.86948 -0.00056 -0.00372 0.00000 -0.00372 2.86576 R11 2.05732 0.00043 -0.00035 0.00000 -0.00035 2.05697 R12 2.86176 0.00045 -0.00318 0.00000 -0.00318 2.85858 R13 2.77525 -0.00076 -0.00032 0.00000 -0.00032 2.77493 R14 2.05720 0.00047 -0.00027 0.00000 -0.00027 2.05693 R15 2.05675 0.00054 -0.00040 0.00000 -0.00040 2.05635 R16 2.05620 0.00041 -0.00054 0.00000 -0.00054 2.05566 R17 2.68235 -0.00110 0.00253 0.00000 0.00253 2.68488 R18 1.82705 0.00017 -0.00029 0.00000 -0.00029 1.82675 R19 2.44910 0.00124 0.00235 0.00000 0.00235 2.45145 A1 1.89636 0.00015 0.00052 0.00000 0.00052 1.89688 A2 1.89548 0.00012 0.00084 0.00000 0.00084 1.89632 A3 1.92161 -0.00037 -0.00158 0.00000 -0.00158 1.92003 A4 1.88326 0.00000 0.00158 0.00000 0.00158 1.88484 A5 1.94388 0.00001 -0.00019 0.00000 -0.00019 1.94370 A6 1.92211 0.00011 -0.00107 0.00000 -0.00107 1.92104 A7 1.90591 -0.00022 0.00330 0.00000 0.00330 1.90921 A8 1.99536 0.00164 -0.00100 0.00000 -0.00100 1.99437 A9 1.82972 -0.00035 -0.00306 0.00000 -0.00306 1.82667 A10 1.87129 -0.00035 0.00215 0.00000 0.00215 1.87344 A11 1.88187 0.00098 0.00196 0.00000 0.00196 1.88383 A12 1.97650 -0.00166 -0.00306 0.00000 -0.00305 1.97346 A13 1.87773 0.00053 0.00041 0.00000 0.00041 1.87814 A14 1.91115 -0.00007 0.00010 0.00000 0.00010 1.91126 A15 2.04565 -0.00120 -0.00417 0.00000 -0.00416 2.04149 A16 1.85559 -0.00008 0.00286 0.00000 0.00286 1.85845 A17 1.86970 0.00067 0.00023 0.00000 0.00023 1.86993 A18 1.89468 0.00025 0.00121 0.00000 0.00122 1.89590 A19 1.94379 0.00045 0.00267 0.00000 0.00267 1.94646 A20 1.97323 0.00017 -0.00013 0.00000 -0.00012 1.97311 A21 1.94608 -0.00143 -0.00297 0.00000 -0.00297 1.94311 A22 1.92505 -0.00014 0.00352 0.00000 0.00352 1.92857 A23 1.76390 0.00009 -0.00124 0.00000 -0.00125 1.76266 A24 1.90053 0.00085 -0.00205 0.00000 -0.00204 1.89849 A25 1.91345 0.00000 -0.00075 0.00000 -0.00075 1.91270 A26 1.92423 0.00021 -0.00007 0.00000 -0.00007 1.92415 A27 1.93438 -0.00015 -0.00166 0.00000 -0.00166 1.93272 A28 1.89627 -0.00006 0.00091 0.00000 0.00091 1.89719 A29 1.89370 0.00005 0.00088 0.00000 0.00088 1.89458 A30 1.90112 -0.00006 0.00076 0.00000 0.00076 1.90188 A31 1.90577 -0.00466 -0.01140 0.00000 -0.01140 1.89437 A32 1.78644 -0.00358 -0.01187 0.00000 -0.01187 1.77458 A33 1.97524 -0.00242 -0.01025 0.00000 -0.01025 1.96499 D1 -1.14850 0.00007 0.00681 0.00000 0.00681 -1.14169 D2 0.94750 0.00055 0.01131 0.00000 0.01131 0.95882 D3 3.12213 -0.00078 0.00461 0.00000 0.00461 3.12674 D4 3.02987 0.00013 0.00734 0.00000 0.00734 3.03721 D5 -1.15731 0.00061 0.01184 0.00000 0.01184 -1.14547 D6 1.01732 -0.00072 0.00514 0.00000 0.00514 1.02246 D7 0.94119 0.00005 0.00619 0.00000 0.00619 0.94738 D8 3.03719 0.00053 0.01069 0.00000 0.01069 3.04788 D9 -1.07137 -0.00080 0.00399 0.00000 0.00399 -1.06738 D10 -1.10708 -0.00020 0.01870 0.00000 0.01870 -1.08838 D11 -3.11674 -0.00036 0.01505 0.00000 0.01505 -3.10169 D12 0.99923 0.00030 0.01653 0.00000 0.01653 1.01576 D13 1.00816 0.00032 0.02380 0.00000 0.02380 1.03196 D14 -1.00151 0.00016 0.02015 0.00000 0.02015 -0.98136 D15 3.11446 0.00081 0.02163 0.00000 0.02163 3.13610 D16 3.08172 0.00031 0.02584 0.00000 0.02585 3.10757 D17 1.07205 0.00015 0.02219 0.00000 0.02219 1.09425 D18 -1.09516 0.00081 0.02367 0.00000 0.02367 -1.07148 D19 2.95056 0.00067 0.00893 0.00000 0.00893 2.95949 D20 0.92134 0.00065 0.00576 0.00000 0.00576 0.92711 D21 -1.14610 0.00143 0.00363 0.00000 0.00362 -1.14248 D22 -0.83463 -0.00030 0.00687 0.00000 0.00687 -0.82777 D23 -3.01365 -0.00061 0.00013 0.00000 0.00013 -3.01352 D24 1.12126 -0.00076 0.00517 0.00000 0.00517 1.12643 D25 1.27588 0.00012 0.00482 0.00000 0.00482 1.28070 D26 -0.90313 -0.00018 -0.00192 0.00000 -0.00192 -0.90505 D27 -3.05141 -0.00034 0.00312 0.00000 0.00312 -3.04829 D28 -3.01014 0.00049 0.00887 0.00000 0.00886 -3.00128 D29 1.09403 0.00019 0.00213 0.00000 0.00213 1.09616 D30 -1.05425 0.00003 0.00716 0.00000 0.00716 -1.04708 D31 1.09759 0.00060 0.00201 0.00000 0.00201 1.09959 D32 -0.98928 0.00054 0.00140 0.00000 0.00140 -0.98789 D33 -3.09558 0.00057 0.00158 0.00000 0.00158 -3.09400 D34 -1.09156 -0.00002 -0.00423 0.00000 -0.00423 -1.09579 D35 3.10476 -0.00007 -0.00484 0.00000 -0.00484 3.09992 D36 0.99846 -0.00005 -0.00466 0.00000 -0.00466 0.99380 D37 -3.01229 -0.00050 -0.00345 0.00000 -0.00345 -3.01574 D38 1.18402 -0.00055 -0.00406 0.00000 -0.00406 1.17996 D39 -0.92227 -0.00052 -0.00388 0.00000 -0.00388 -0.92616 D40 1.00327 -0.00041 -0.00496 0.00000 -0.00496 0.99831 D41 3.07030 -0.00046 -0.00384 0.00000 -0.00384 3.06645 D42 -1.18593 -0.00024 -0.00127 0.00000 -0.00127 -1.18720 D43 1.85377 -0.00166 -0.04457 0.00000 -0.04457 1.80920 Item Value Threshold Converged? Maximum Force 0.004657 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.097817 0.001800 NO RMS Displacement 0.022447 0.001200 NO Predicted change in Energy=-9.115405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.619151 -2.642411 -0.075903 2 6 0 -1.805629 -1.677740 -0.545289 3 1 0 -1.264919 -1.638971 -1.489553 4 1 0 -2.867569 -1.596475 -0.762855 5 6 0 -1.377490 -0.557720 0.382842 6 1 0 -2.011484 -0.561884 1.273141 7 6 0 0.071438 -0.653495 0.855449 8 1 0 0.171798 -1.577563 1.427269 9 1 0 0.283374 0.161573 1.545797 10 6 0 1.144498 -0.672180 -0.215979 11 1 0 0.904162 -1.377293 -1.009633 12 6 0 2.526649 -0.945378 0.334715 13 1 0 2.551959 -1.937656 0.781405 14 1 0 2.779405 -0.212464 1.098310 15 1 0 3.271864 -0.902952 -0.456600 16 8 0 -1.648947 0.633136 -0.341793 17 8 0 -1.506857 1.739633 0.538029 18 1 0 -0.650502 2.096656 0.266634 19 8 0 1.174871 0.591287 -0.963655 20 8 0 1.361346 1.620192 -0.195900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.088893 0.000000 3 H 1.769401 1.088809 0.000000 4 H 1.767606 1.087039 1.760222 0.000000 5 C 2.148205 1.516303 2.165095 2.147550 0.000000 6 H 2.510465 2.143408 3.057770 2.438963 1.092978 7 C 2.771515 2.556271 2.873333 3.485094 1.527063 8 H 2.569227 2.794859 3.252042 3.746298 2.128662 9 H 3.756573 3.481328 3.853896 4.283579 2.151352 10 C 3.396938 3.134142 2.891706 4.153321 2.594631 11 H 2.973127 2.765656 2.236897 3.786144 2.795822 12 C 4.498465 4.481004 4.264389 5.543119 3.923633 13 H 4.316228 4.562483 4.451407 5.645567 4.183736 14 H 5.160496 5.086353 5.008843 6.104730 4.232124 15 H 5.205063 5.137032 4.710744 6.186065 4.737123 16 O 3.286457 2.325104 2.574355 2.575558 1.420184 17 O 4.426267 3.597399 3.947732 3.830595 2.306220 18 H 4.849162 4.029839 4.173321 4.428820 2.754582 19 O 4.364799 3.769204 3.347117 4.600863 3.106094 20 O 5.202648 4.585647 4.380976 5.343417 3.546754 6 7 8 9 10 6 H 0.000000 7 C 2.126364 0.000000 8 H 2.412898 1.091307 0.000000 9 H 2.421591 1.088960 1.746737 0.000000 10 C 3.491399 1.516497 2.113322 2.130852 0.000000 11 H 3.791694 2.166989 2.552442 3.046918 1.088500 12 C 4.649985 2.526741 2.671827 2.779270 1.512694 13 H 4.791614 2.794197 2.492384 3.183950 2.139428 14 H 4.806795 2.754374 2.961642 2.563263 2.147467 15 H 5.569749 3.467914 3.689780 3.751517 2.153332 16 O 2.041451 2.459376 3.366286 2.742121 3.085938 17 O 2.468202 2.884239 3.822619 2.590521 3.662656 18 H 3.151692 2.903658 3.939941 2.500585 3.334875 19 O 4.060286 2.464992 3.380323 2.697549 1.468431 20 O 4.277326 2.817597 3.778272 2.514578 2.302693 11 12 13 14 15 11 H 0.000000 12 C 2.150881 0.000000 13 H 2.497411 1.088480 0.000000 14 H 3.052341 1.088175 1.768742 0.000000 15 H 2.477268 1.087808 1.766786 1.771168 0.000000 16 O 3.317559 4.514972 5.051550 4.732783 5.156270 17 O 4.233615 4.849720 5.482306 4.743062 5.550560 18 H 4.014244 4.399192 5.176526 4.217580 4.990558 19 O 1.987637 2.423717 3.367070 2.733540 2.624353 20 O 3.139442 2.867339 3.876979 2.654147 3.175578 16 17 18 19 20 16 O 0.000000 17 O 1.420778 0.000000 18 H 1.873223 0.966676 0.000000 19 O 2.891784 3.281070 2.666784 0.000000 20 O 3.171344 2.963023 2.118605 1.297254 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.556292 -2.671716 -0.082494 2 6 0 -1.759865 -1.712870 -0.556688 3 1 0 -1.209927 -1.664128 -1.495143 4 1 0 -2.820962 -1.656761 -0.785992 5 6 0 -1.367851 -0.580778 0.372757 6 1 0 -2.011253 -0.597226 1.256139 7 6 0 0.077661 -0.641766 0.861324 8 1 0 0.193089 -1.561737 1.436894 9 1 0 0.263177 0.179823 1.551547 10 6 0 1.162488 -0.638492 -0.198347 11 1 0 0.947169 -1.351088 -0.992499 12 6 0 2.544491 -0.878190 0.368096 13 1 0 2.587834 -1.868423 0.817928 14 1 0 2.771912 -0.137593 1.132243 15 1 0 3.297114 -0.820655 -0.415214 16 8 0 -1.658814 0.601546 -0.358251 17 8 0 -1.551917 1.713375 0.519826 18 1 0 -0.701125 2.089377 0.256692 19 8 0 1.171832 0.623340 -0.949335 20 8 0 1.326113 1.658326 -0.182609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1382633 1.3334604 0.9796116 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 515.7875967863 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 = 515.7748098053 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.07D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Lowest energy guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000668 0.001179 -0.005580 Ang= 0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000811 -0.001559 0.006957 Ang= -0.82 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.866740696 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000104056 -0.000509214 0.000155157 2 6 -0.000238278 -0.000069204 0.000011101 3 1 0.000113646 0.000014905 -0.000576359 4 1 -0.000608911 -0.000144202 -0.000228442 5 6 -0.000061837 0.000402081 -0.000434324 6 1 -0.000481957 -0.000131657 0.000662262 7 6 -0.000101621 -0.000344087 0.000363145 8 1 0.000012587 -0.000356753 0.000470723 9 1 0.000081024 0.000407508 0.000397862 10 6 -0.000059643 0.000632479 -0.001261215 11 1 -0.000016602 -0.000511754 -0.000249318 12 6 0.000365113 -0.000283193 0.000116696 13 1 0.000162080 -0.000491590 0.000245761 14 1 0.000288500 0.000341017 0.000451276 15 1 0.000558195 0.000010334 -0.000325363 16 8 -0.000266922 0.000573033 0.000473310 17 8 -0.000645705 -0.000379392 -0.000494443 18 1 0.001095919 0.000213962 -0.000074068 19 8 -0.000133815 -0.000267769 0.000411909 20 8 -0.000165829 0.000893495 -0.000115669 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261215 RMS 0.000420364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559846 RMS 0.000449218 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 ITU= 0 -1 0 -1 1 0 Eigenvalues --- 0.00290 0.00380 0.00402 0.00439 0.00703 Eigenvalues --- 0.01067 0.02076 0.03598 0.04074 0.04448 Eigenvalues --- 0.04652 0.04767 0.05037 0.05568 0.05657 Eigenvalues --- 0.05698 0.05781 0.07723 0.07922 0.09024 Eigenvalues --- 0.12717 0.15911 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16883 0.17283 0.19180 Eigenvalues --- 0.19795 0.21142 0.22837 0.25368 0.26964 Eigenvalues --- 0.28821 0.29675 0.30000 0.30664 0.33826 Eigenvalues --- 0.33901 0.34135 0.34176 0.34234 0.34253 Eigenvalues --- 0.34288 0.34319 0.34343 0.34567 0.34990 Eigenvalues --- 0.38694 0.42261 0.51358 0.58072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.48881942D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00979 -0.00979 Iteration 1 RMS(Cart)= 0.02643179 RMS(Int)= 0.00076462 Iteration 2 RMS(Cart)= 0.00073076 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05771 0.00054 0.00000 0.00119 0.00119 2.05890 R2 2.05755 0.00056 0.00000 0.00128 0.00128 2.05883 R3 2.05421 0.00063 0.00000 0.00153 0.00152 2.05573 R4 2.86540 0.00109 -0.00003 0.00390 0.00387 2.86927 R5 2.06543 0.00082 -0.00001 0.00239 0.00238 2.06781 R6 2.88573 0.00109 -0.00004 0.00506 0.00502 2.89075 R7 2.68376 0.00035 -0.00001 0.00018 0.00017 2.68393 R8 2.06227 0.00055 0.00000 0.00120 0.00120 2.06347 R9 2.05784 0.00057 0.00000 0.00123 0.00123 2.05907 R10 2.86576 0.00122 -0.00004 0.00527 0.00524 2.87100 R11 2.05697 0.00052 0.00000 0.00126 0.00126 2.05823 R12 2.85858 0.00151 -0.00003 0.00541 0.00538 2.86396 R13 2.77493 0.00038 0.00000 0.00031 0.00031 2.77524 R14 2.05693 0.00055 0.00000 0.00119 0.00119 2.05812 R15 2.05635 0.00061 0.00000 0.00150 0.00150 2.05785 R16 2.05566 0.00062 -0.00001 0.00152 0.00151 2.05717 R17 2.68488 -0.00044 0.00002 -0.00406 -0.00403 2.68085 R18 1.82675 0.00107 0.00000 0.00136 0.00136 1.82811 R19 2.45145 0.00062 0.00002 -0.00155 -0.00153 2.44992 A1 1.89688 -0.00007 0.00001 -0.00050 -0.00050 1.89639 A2 1.89632 -0.00014 0.00001 -0.00098 -0.00098 1.89535 A3 1.92003 0.00004 -0.00002 0.00098 0.00096 1.92099 A4 1.88484 -0.00021 0.00002 -0.00195 -0.00193 1.88291 A5 1.94370 0.00010 0.00000 0.00028 0.00028 1.94398 A6 1.92104 0.00026 -0.00001 0.00206 0.00205 1.92309 A7 1.90921 -0.00029 0.00003 -0.00213 -0.00210 1.90712 A8 1.99437 0.00090 -0.00001 0.00345 0.00344 1.99781 A9 1.82667 -0.00004 -0.00003 0.00171 0.00168 1.82835 A10 1.87344 -0.00022 0.00002 -0.00238 -0.00236 1.87108 A11 1.88383 0.00037 0.00002 0.00098 0.00100 1.88483 A12 1.97346 -0.00073 -0.00003 -0.00168 -0.00172 1.97174 A13 1.87814 0.00006 0.00000 0.00237 0.00236 1.88050 A14 1.91126 -0.00021 0.00000 -0.00345 -0.00344 1.90781 A15 2.04149 0.00018 -0.00004 0.00306 0.00301 2.04449 A16 1.85845 -0.00004 0.00003 -0.00226 -0.00223 1.85622 A17 1.86993 0.00017 0.00000 0.00309 0.00308 1.87301 A18 1.89590 -0.00016 0.00001 -0.00307 -0.00305 1.89285 A19 1.94646 0.00011 0.00003 -0.00196 -0.00194 1.94452 A20 1.97311 0.00013 0.00000 0.00041 0.00040 1.97351 A21 1.94311 -0.00049 -0.00003 0.00105 0.00102 1.94412 A22 1.92857 -0.00021 0.00003 -0.00304 -0.00301 1.92556 A23 1.76266 0.00006 -0.00001 0.00115 0.00114 1.76380 A24 1.89849 0.00039 -0.00002 0.00255 0.00253 1.90101 A25 1.91270 0.00014 -0.00001 0.00107 0.00107 1.91377 A26 1.92415 0.00016 0.00000 0.00071 0.00071 1.92486 A27 1.93272 0.00019 -0.00002 0.00193 0.00191 1.93463 A28 1.89719 -0.00015 0.00001 -0.00127 -0.00126 1.89592 A29 1.89458 -0.00017 0.00001 -0.00121 -0.00121 1.89337 A30 1.90188 -0.00019 0.00001 -0.00133 -0.00132 1.90056 A31 1.89437 0.00045 -0.00011 0.00623 0.00612 1.90048 A32 1.77458 0.00003 -0.00012 0.00554 0.00543 1.78000 A33 1.96499 0.00156 -0.00010 0.01076 0.01066 1.97566 D1 -1.14169 0.00001 0.00007 -0.01336 -0.01329 -1.15498 D2 0.95882 0.00011 0.00011 -0.01566 -0.01555 0.94327 D3 3.12674 -0.00027 0.00005 -0.01439 -0.01434 3.11239 D4 3.03721 0.00000 0.00007 -0.01356 -0.01349 3.02372 D5 -1.14547 0.00011 0.00012 -0.01586 -0.01575 -1.16121 D6 1.02246 -0.00028 0.00005 -0.01460 -0.01454 1.00791 D7 0.94738 0.00002 0.00006 -0.01266 -0.01260 0.93477 D8 3.04788 0.00013 0.00010 -0.01496 -0.01486 3.03302 D9 -1.06738 -0.00025 0.00004 -0.01370 -0.01366 -1.08104 D10 -1.08838 -0.00007 0.00018 0.00110 0.00128 -1.08710 D11 -3.10169 0.00005 0.00015 0.00427 0.00442 -3.09727 D12 1.01576 0.00032 0.00016 0.00903 0.00920 1.02496 D13 1.03196 -0.00002 0.00023 -0.00111 -0.00088 1.03108 D14 -0.98136 0.00010 0.00020 0.00206 0.00226 -0.97910 D15 3.13610 0.00037 0.00021 0.00682 0.00704 -3.14005 D16 3.10757 -0.00014 0.00025 -0.00246 -0.00221 3.10536 D17 1.09425 -0.00002 0.00022 0.00071 0.00093 1.09518 D18 -1.07148 0.00025 0.00023 0.00547 0.00571 -1.06578 D19 2.95949 0.00014 0.00009 0.01514 0.01523 2.97473 D20 0.92711 0.00032 0.00006 0.01630 0.01636 0.94346 D21 -1.14248 0.00079 0.00004 0.01962 0.01965 -1.12282 D22 -0.82777 -0.00029 0.00007 -0.02539 -0.02532 -0.85309 D23 -3.01352 -0.00020 0.00000 -0.02007 -0.02007 -3.03358 D24 1.12643 -0.00044 0.00005 -0.02451 -0.02446 1.10197 D25 1.28070 0.00004 0.00005 -0.01787 -0.01781 1.26288 D26 -0.90505 0.00013 -0.00002 -0.01254 -0.01256 -0.91761 D27 -3.04829 -0.00011 0.00003 -0.01699 -0.01695 -3.06524 D28 -3.00128 0.00000 0.00009 -0.02043 -0.02035 -3.02162 D29 1.09616 0.00009 0.00002 -0.01511 -0.01509 1.08107 D30 -1.04708 -0.00015 0.00007 -0.01956 -0.01949 -1.06657 D31 1.09959 0.00012 0.00002 0.00003 0.00005 1.09964 D32 -0.98789 0.00012 0.00001 0.00049 0.00050 -0.98739 D33 -3.09400 0.00012 0.00002 0.00042 0.00044 -3.09357 D34 -1.09579 0.00004 -0.00004 0.00474 0.00469 -1.09109 D35 3.09992 0.00004 -0.00005 0.00519 0.00515 3.10506 D36 0.99380 0.00004 -0.00005 0.00513 0.00508 0.99888 D37 -3.01574 -0.00013 -0.00003 0.00357 0.00354 -3.01221 D38 1.17996 -0.00013 -0.00004 0.00403 0.00399 1.18395 D39 -0.92616 -0.00013 -0.00004 0.00396 0.00393 -0.92223 D40 0.99831 -0.00012 -0.00005 -0.00345 -0.00350 0.99481 D41 3.06645 -0.00017 -0.00004 -0.00463 -0.00467 3.06178 D42 -1.18720 -0.00023 -0.00001 -0.00653 -0.00654 -1.19374 D43 1.80920 -0.00058 -0.00044 -0.09119 -0.09163 1.71757 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.128227 0.001800 NO RMS Displacement 0.026322 0.001200 NO Predicted change in Energy=-9.082204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.628582 -2.643266 -0.088598 2 6 0 -1.822147 -1.675487 -0.550110 3 1 0 -1.293583 -1.631259 -1.501765 4 1 0 -2.887436 -1.596053 -0.755675 5 6 0 -1.383176 -0.558004 0.379367 6 1 0 -2.016419 -0.560844 1.271751 7 6 0 0.067484 -0.661507 0.853612 8 1 0 0.165464 -1.586539 1.425497 9 1 0 0.278703 0.151839 1.547230 10 6 0 1.146892 -0.674326 -0.215449 11 1 0 0.918523 -1.391718 -1.002520 12 6 0 2.532740 -0.928651 0.342767 13 1 0 2.569082 -1.918290 0.796040 14 1 0 2.774937 -0.188376 1.103808 15 1 0 3.282327 -0.882287 -0.445293 16 8 0 -1.646693 0.636859 -0.341772 17 8 0 -1.476387 1.744976 0.527495 18 1 0 -0.582647 2.040157 0.303998 19 8 0 1.162891 0.582165 -0.975545 20 8 0 1.326841 1.628906 -0.228405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089522 0.000000 3 H 1.770148 1.089487 0.000000 4 H 1.768152 1.087845 1.760186 0.000000 5 C 2.151170 1.518352 2.167617 2.151433 0.000000 6 H 2.517429 2.144609 3.059522 2.437373 1.094237 7 C 2.773403 2.563064 2.888031 3.492095 1.529717 8 H 2.574442 2.803842 3.271037 3.752039 2.133203 9 H 3.758494 3.485904 3.866250 4.287532 2.151655 10 C 3.405300 3.151113 2.919974 4.173394 2.601649 11 H 2.981505 2.792217 2.280360 3.819425 2.811141 12 C 4.521347 4.507775 4.305427 5.570485 3.933588 13 H 4.350696 4.599344 4.503607 5.682010 4.200516 14 H 5.180666 5.106871 5.042200 6.123863 4.236903 15 H 5.229274 5.166798 4.755633 6.218663 4.748909 16 O 3.289931 2.328332 2.571892 2.587789 1.420275 17 O 4.433892 3.602825 3.943384 3.847084 2.309620 18 H 4.814827 4.008973 4.152771 4.433619 2.719736 19 O 4.356880 3.766755 3.348197 4.604142 3.101327 20 O 5.196684 4.575875 4.372271 5.332777 3.534990 6 7 8 9 10 6 H 0.000000 7 C 2.127822 0.000000 8 H 2.415843 1.091942 0.000000 9 H 2.418964 1.089611 1.746311 0.000000 10 C 3.497309 1.519268 2.118499 2.131511 0.000000 11 H 3.804806 2.168571 2.549572 3.048469 1.089167 12 C 4.657589 2.531761 2.684980 2.774684 1.515540 13 H 4.805806 2.800144 2.506722 3.177350 2.143171 14 H 4.808745 2.759847 2.977868 2.558038 2.151074 15 H 5.579271 3.474350 3.702791 3.749843 2.157814 16 O 2.043196 2.460305 3.369073 2.740570 3.088572 17 O 2.482410 2.877682 3.821135 2.580365 3.645076 18 H 3.123692 2.832620 3.869155 2.419359 3.260299 19 O 4.057687 2.468289 3.385727 2.707649 1.468596 20 O 4.268825 2.828911 3.797799 2.536376 2.310288 11 12 13 14 15 11 H 0.000000 12 C 2.151726 0.000000 13 H 2.497286 1.089111 0.000000 14 H 3.054656 1.088967 1.769096 0.000000 15 H 2.481449 1.088609 1.767182 1.771629 0.000000 16 O 3.336473 4.515205 5.059265 4.724567 5.158852 17 O 4.232658 4.822396 5.464197 4.705714 5.522153 18 H 3.967149 4.303599 5.083778 4.108458 4.903074 19 O 1.989136 2.428374 3.371671 2.741557 2.630170 20 O 3.144861 2.884706 3.895542 2.678486 3.190149 16 17 18 19 20 16 O 0.000000 17 O 1.418645 0.000000 18 H 1.875755 0.967395 0.000000 19 O 2.880698 3.252237 2.609573 0.000000 20 O 3.136705 2.905674 2.024531 1.296443 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.582613 -2.662145 -0.103461 2 6 0 -1.787365 -1.695921 -0.563403 3 1 0 -1.251119 -1.639983 -1.510131 4 1 0 -2.851906 -1.632608 -0.778227 5 6 0 -1.374434 -0.574931 0.373754 6 1 0 -2.015469 -0.590934 1.260417 7 6 0 0.073405 -0.657169 0.860615 8 1 0 0.180927 -1.582553 1.430214 9 1 0 0.265535 0.156957 1.558852 10 6 0 1.162351 -0.649149 -0.198774 11 1 0 0.952386 -1.367275 -0.990288 12 6 0 2.547030 -0.883509 0.370963 13 1 0 2.595004 -1.874046 0.821183 14 1 0 2.770692 -0.142192 1.136649 15 1 0 3.302773 -0.822519 -0.410192 16 8 0 -1.650412 0.618158 -0.345658 17 8 0 -1.505418 1.725750 0.528853 18 1 0 -0.614512 2.035807 0.314370 19 8 0 1.165215 0.610117 -0.954430 20 8 0 1.305913 1.656672 -0.202305 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1332502 1.3386041 0.9831625 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 516.0303085568 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 = 516.0175072987 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.11D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000989 -0.001874 0.003608 Ang= -0.48 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866744191 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000042317 -0.000074958 0.000124417 2 6 0.000316837 0.000338706 -0.000031997 3 1 0.000222531 0.000094736 -0.000142101 4 1 -0.000094627 0.000069122 0.000053034 5 6 -0.000109547 -0.000182270 0.000226894 6 1 0.000070893 -0.000012223 0.000183583 7 6 0.000199754 0.000195696 -0.000098751 8 1 0.000055554 -0.000063779 -0.000102206 9 1 -0.000020979 0.000042700 0.000386644 10 6 -0.000349619 -0.000106292 0.000201436 11 1 -0.000168102 0.000124485 -0.000258112 12 6 -0.000208312 0.000412329 0.000080790 13 1 -0.000123344 -0.000117236 0.000026079 14 1 0.000076504 0.000114135 0.000096847 15 1 -0.000049391 0.000042892 -0.000128723 16 8 0.000225026 0.000115107 -0.000327582 17 8 -0.001651536 -0.000686554 0.000836989 18 1 0.001084087 0.000737660 -0.000843607 19 8 0.000274950 -0.001029245 -0.001328400 20 8 0.000207004 -0.000015008 0.001044766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651536 RMS 0.000444339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116404 RMS 0.000428681 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -3.49D-06 DEPred=-9.08D-05 R= 3.85D-02 Trust test= 3.85D-02 RLast= 1.24D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00282 0.00376 0.00417 0.00439 0.00758 Eigenvalues --- 0.01609 0.01976 0.03748 0.04029 0.04530 Eigenvalues --- 0.04639 0.04692 0.05003 0.05561 0.05642 Eigenvalues --- 0.05681 0.05773 0.07718 0.07905 0.09056 Eigenvalues --- 0.12731 0.15868 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16039 0.17209 0.17310 0.19300 Eigenvalues --- 0.19699 0.21731 0.23310 0.25898 0.27786 Eigenvalues --- 0.28885 0.29785 0.30255 0.31133 0.33823 Eigenvalues --- 0.33899 0.34131 0.34171 0.34238 0.34253 Eigenvalues --- 0.34277 0.34312 0.34344 0.34443 0.35407 Eigenvalues --- 0.38975 0.42402 0.51787 0.57807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.75721967D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49338 0.41357 0.09305 Iteration 1 RMS(Cart)= 0.01420090 RMS(Int)= 0.00034092 Iteration 2 RMS(Cart)= 0.00033198 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05890 0.00013 -0.00057 0.00093 0.00036 2.05926 R2 2.05883 0.00024 -0.00063 0.00117 0.00054 2.05937 R3 2.05573 0.00009 -0.00073 0.00104 0.00031 2.05604 R4 2.86927 -0.00046 -0.00170 0.00090 -0.00081 2.86846 R5 2.06781 0.00011 -0.00111 0.00142 0.00030 2.06811 R6 2.89075 -0.00010 -0.00215 0.00149 -0.00066 2.89009 R7 2.68393 0.00038 -0.00002 0.00045 0.00043 2.68436 R8 2.06347 0.00001 -0.00059 0.00082 0.00024 2.06371 R9 2.05907 0.00027 -0.00061 0.00125 0.00064 2.05971 R10 2.87100 -0.00005 -0.00231 0.00186 -0.00045 2.87055 R11 2.05823 0.00014 -0.00061 0.00096 0.00036 2.05858 R12 2.86396 -0.00033 -0.00243 0.00195 -0.00048 2.86348 R13 2.77524 -0.00074 -0.00013 -0.00081 -0.00093 2.77431 R14 2.05812 0.00011 -0.00058 0.00096 0.00038 2.05850 R15 2.05785 0.00016 -0.00072 0.00115 0.00043 2.05828 R16 2.05717 0.00006 -0.00072 0.00097 0.00026 2.05743 R17 2.68085 -0.00003 0.00181 -0.00128 0.00053 2.68138 R18 1.82811 0.00142 -0.00066 0.00219 0.00153 1.82964 R19 2.44992 0.00062 0.00056 0.00077 0.00133 2.45125 A1 1.89639 0.00011 0.00020 0.00011 0.00031 1.89670 A2 1.89535 0.00008 0.00042 -0.00008 0.00033 1.89568 A3 1.92099 -0.00007 -0.00034 -0.00028 -0.00062 1.92037 A4 1.88291 0.00014 0.00083 -0.00018 0.00065 1.88355 A5 1.94398 -0.00017 -0.00012 -0.00029 -0.00042 1.94356 A6 1.92309 -0.00007 -0.00094 0.00073 -0.00021 1.92288 A7 1.90712 0.00053 0.00076 0.00079 0.00155 1.90867 A8 1.99781 -0.00101 -0.00165 -0.00047 -0.00212 1.99569 A9 1.82835 -0.00049 -0.00057 -0.00193 -0.00249 1.82585 A10 1.87108 -0.00002 0.00100 -0.00064 0.00036 1.87144 A11 1.88483 -0.00028 -0.00069 0.00164 0.00096 1.88578 A12 1.97174 0.00130 0.00115 0.00078 0.00193 1.97367 A13 1.88050 -0.00006 -0.00123 -0.00021 -0.00144 1.87906 A14 1.90781 0.00011 0.00173 -0.00023 0.00150 1.90932 A15 2.04449 -0.00010 -0.00114 0.00010 -0.00103 2.04346 A16 1.85622 -0.00005 0.00086 -0.00076 0.00011 1.85633 A17 1.87301 -0.00025 -0.00158 -0.00032 -0.00190 1.87111 A18 1.89285 0.00034 0.00143 0.00129 0.00273 1.89557 A19 1.94452 -0.00005 0.00073 0.00061 0.00134 1.94586 A20 1.97351 -0.00035 -0.00019 -0.00073 -0.00092 1.97258 A21 1.94412 0.00068 -0.00024 0.00010 -0.00014 1.94399 A22 1.92556 0.00034 0.00120 0.00075 0.00194 1.92750 A23 1.76380 -0.00011 -0.00046 0.00009 -0.00037 1.76343 A24 1.90101 -0.00050 -0.00109 -0.00074 -0.00183 1.89919 A25 1.91377 -0.00016 -0.00047 -0.00005 -0.00052 1.91325 A26 1.92486 0.00011 -0.00035 0.00091 0.00056 1.92542 A27 1.93463 -0.00017 -0.00081 -0.00001 -0.00083 1.93381 A28 1.89592 0.00005 0.00056 -0.00022 0.00034 1.89626 A29 1.89337 0.00014 0.00053 -0.00017 0.00036 1.89373 A30 1.90056 0.00004 0.00060 -0.00048 0.00012 1.90068 A31 1.90048 0.00073 -0.00204 0.00073 -0.00131 1.89917 A32 1.78000 -0.00020 -0.00165 -0.00211 -0.00376 1.77624 A33 1.97566 -0.00212 -0.00445 -0.00135 -0.00580 1.96985 D1 -1.15498 -0.00001 0.00610 -0.00499 0.00111 -1.15387 D2 0.94327 -0.00032 0.00682 -0.00555 0.00127 0.94454 D3 3.11239 0.00033 0.00684 -0.00627 0.00057 3.11297 D4 3.02372 0.00002 0.00615 -0.00475 0.00140 3.02513 D5 -1.16121 -0.00030 0.00688 -0.00530 0.00157 -1.15964 D6 1.00791 0.00035 0.00689 -0.00602 0.00087 1.00878 D7 0.93477 0.00000 0.00581 -0.00481 0.00100 0.93577 D8 3.03302 -0.00032 0.00653 -0.00537 0.00117 3.03419 D9 -1.08104 0.00033 0.00655 -0.00608 0.00047 -1.08057 D10 -1.08710 -0.00012 -0.00239 -0.00594 -0.00833 -1.09543 D11 -3.09727 -0.00008 -0.00364 -0.00482 -0.00846 -3.10573 D12 1.02496 -0.00056 -0.00620 -0.00646 -0.01266 1.01230 D13 1.03108 -0.00011 -0.00177 -0.00570 -0.00746 1.02362 D14 -0.97910 -0.00007 -0.00302 -0.00457 -0.00759 -0.98669 D15 -3.14005 -0.00055 -0.00558 -0.00621 -0.01179 3.13134 D16 3.10536 0.00029 -0.00129 -0.00362 -0.00491 3.10045 D17 1.09518 0.00033 -0.00254 -0.00250 -0.00503 1.09014 D18 -1.06578 -0.00015 -0.00509 -0.00414 -0.00923 -1.07501 D19 2.97473 0.00006 -0.00855 0.00747 -0.00108 2.97365 D20 0.94346 -0.00017 -0.00882 0.00676 -0.00206 0.94141 D21 -1.12282 -0.00074 -0.01029 0.00600 -0.00429 -1.12712 D22 -0.85309 0.00029 0.01219 -0.00189 0.01030 -0.84279 D23 -3.03358 0.00014 0.01015 -0.00280 0.00735 -3.02623 D24 1.10197 0.00053 0.01191 -0.00137 0.01055 1.11252 D25 1.26288 -0.00005 0.00858 -0.00235 0.00623 1.26911 D26 -0.91761 -0.00020 0.00654 -0.00326 0.00328 -0.91433 D27 -3.06524 0.00019 0.00830 -0.00182 0.00647 -3.05877 D28 -3.02162 -0.00007 0.00948 -0.00275 0.00673 -3.01489 D29 1.08107 -0.00022 0.00745 -0.00366 0.00378 1.08485 D30 -1.06657 0.00017 0.00921 -0.00223 0.00698 -1.05959 D31 1.09964 -0.00009 -0.00021 0.00123 0.00102 1.10066 D32 -0.98739 -0.00012 -0.00038 0.00097 0.00059 -0.98680 D33 -3.09357 -0.00013 -0.00037 0.00098 0.00061 -3.09296 D34 -1.09109 -0.00004 -0.00198 0.00039 -0.00159 -1.09268 D35 3.10506 -0.00007 -0.00216 0.00013 -0.00203 3.10304 D36 0.99888 -0.00007 -0.00214 0.00014 -0.00200 0.99688 D37 -3.01221 0.00018 -0.00147 0.00029 -0.00118 -3.01338 D38 1.18395 0.00015 -0.00164 0.00003 -0.00161 1.18234 D39 -0.92223 0.00014 -0.00163 0.00004 -0.00159 -0.92382 D40 0.99481 -0.00010 0.00224 -0.00557 -0.00333 0.99148 D41 3.06178 0.00008 0.00272 -0.00477 -0.00204 3.05974 D42 -1.19374 0.00023 0.00343 -0.00417 -0.00073 -1.19448 D43 1.71757 0.00113 0.05057 0.00761 0.05817 1.77575 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.070364 0.001800 NO RMS Displacement 0.014308 0.001200 NO Predicted change in Energy=-5.895605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.615149 -2.641819 -0.092886 2 6 0 -1.813380 -1.673157 -0.551002 3 1 0 -1.283244 -1.621806 -1.501752 4 1 0 -2.878994 -1.598161 -0.757421 5 6 0 -1.381484 -0.557862 0.383707 6 1 0 -2.014360 -0.567288 1.276504 7 6 0 0.069653 -0.657728 0.856150 8 1 0 0.168441 -1.581587 1.430030 9 1 0 0.282075 0.157488 1.547739 10 6 0 1.146047 -0.677137 -0.215507 11 1 0 0.911942 -1.392098 -1.003364 12 6 0 2.531335 -0.937415 0.340669 13 1 0 2.563328 -1.927239 0.794346 14 1 0 2.778800 -0.197705 1.100887 15 1 0 3.279339 -0.895079 -0.449308 16 8 0 -1.652205 0.637109 -0.335030 17 8 0 -1.490685 1.743283 0.538831 18 1 0 -0.619883 2.076069 0.277340 19 8 0 1.168808 0.579580 -0.974100 20 8 0 1.338432 1.620849 -0.219400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089712 0.000000 3 H 1.770731 1.089773 0.000000 4 H 1.768653 1.088010 1.760967 0.000000 5 C 2.150493 1.517925 2.167160 2.151030 0.000000 6 H 2.517594 2.145487 3.060268 2.438676 1.094398 7 C 2.770531 2.560661 2.884350 3.490349 1.529370 8 H 2.573822 2.803656 3.271750 3.751276 2.131918 9 H 3.758621 3.485241 3.862059 4.288172 2.152702 10 C 3.391049 3.140513 2.906593 4.164482 2.600326 11 H 2.962593 2.776870 2.262741 3.804490 2.807084 12 C 4.504030 4.495880 4.291144 5.560039 3.931420 13 H 4.330990 4.585858 4.490152 5.668786 4.195874 14 H 5.167744 5.098413 5.030109 6.117615 4.236983 15 H 5.209045 5.152818 4.738452 6.205990 4.746672 16 O 3.288065 2.325929 2.569059 2.584541 1.420503 17 O 4.432119 3.600545 3.940917 3.843555 2.308951 18 H 4.835917 4.020856 4.156861 4.435570 2.743892 19 O 4.347915 3.761287 3.337226 4.601544 3.105061 20 O 5.187483 4.571034 4.362616 5.332745 3.536730 6 7 8 9 10 6 H 0.000000 7 C 2.127906 0.000000 8 H 2.411844 1.092068 0.000000 9 H 2.423320 1.089952 1.746754 0.000000 10 C 3.496618 1.519030 2.116964 2.133560 0.000000 11 H 3.800178 2.169457 2.551491 3.050586 1.089355 12 C 4.655762 2.530578 2.680473 2.777589 1.515288 13 H 4.799704 2.798909 2.501810 3.180849 2.142718 14 H 4.810594 2.758804 2.972784 2.561147 2.151425 15 H 5.577555 3.473131 3.698769 3.752290 2.157103 16 O 2.044204 2.461769 3.369392 2.741587 3.093824 17 O 2.481357 2.881006 3.821216 2.583664 3.657843 18 H 3.151227 2.878216 3.915175 2.471516 3.307801 19 O 4.063629 2.467568 3.383966 2.706313 1.468101 20 O 4.273978 2.821085 3.787492 2.525885 2.306028 11 12 13 14 15 11 H 0.000000 12 C 2.153043 0.000000 13 H 2.499042 1.089311 0.000000 14 H 3.056077 1.089193 1.769656 0.000000 15 H 2.481648 1.088745 1.767682 1.771997 0.000000 16 O 3.337544 4.520808 5.061826 4.732080 5.165344 17 O 4.240471 4.837567 5.474764 4.723542 5.539901 18 H 4.001859 4.360650 5.140680 4.171249 4.955771 19 O 1.988556 2.426185 3.369901 2.738945 2.627616 20 O 3.142347 2.877743 3.888055 2.669261 3.185885 16 17 18 19 20 16 O 0.000000 17 O 1.418923 0.000000 18 H 1.873845 0.968205 0.000000 19 O 2.893067 3.273541 2.646695 0.000000 20 O 3.150401 2.931520 2.070984 1.297145 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.547989 -2.671879 -0.104070 2 6 0 -1.764252 -1.708260 -0.564659 3 1 0 -1.225081 -1.644331 -1.509547 4 1 0 -2.829021 -1.658751 -0.782791 5 6 0 -1.369408 -0.582901 0.374363 6 1 0 -2.011648 -0.607376 1.260160 7 6 0 0.078422 -0.648047 0.862746 8 1 0 0.192934 -1.569242 1.437985 9 1 0 0.263705 0.172060 1.556352 10 6 0 1.166681 -0.641819 -0.197020 11 1 0 0.958385 -1.362225 -0.987162 12 6 0 2.551596 -0.868898 0.374420 13 1 0 2.602232 -1.857642 0.828752 14 1 0 2.772959 -0.123434 1.137062 15 1 0 3.307008 -0.808766 -0.407310 16 8 0 -1.660678 0.605211 -0.347703 17 8 0 -1.535230 1.714990 0.527509 18 1 0 -0.669803 2.068460 0.275485 19 8 0 1.167755 0.615028 -0.955739 20 8 0 1.304164 1.660105 -0.199570 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1352758 1.3342566 0.9816775 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 515.7494912440 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 = 515.7366957951 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000917 0.000956 -0.003836 Ang= 0.47 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.866799794 A.U. after 15 cycles NFock= 15 Conv=0.77D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001576 -0.000022441 -0.000006963 2 6 -0.000014413 -0.000004142 -0.000010348 3 1 -0.000000590 0.000069581 0.000032095 4 1 0.000020127 -0.000015248 0.000017584 5 6 0.000128312 0.000006064 -0.000004272 6 1 0.000021899 0.000035584 -0.000013961 7 6 0.000057019 0.000008807 0.000038634 8 1 -0.000019400 -0.000040504 -0.000052165 9 1 -0.000041363 -0.000021148 -0.000052064 10 6 -0.000033898 0.000156575 0.000026862 11 1 0.000001118 -0.000021525 0.000067848 12 6 -0.000015569 -0.000014293 0.000046335 13 1 -0.000008323 -0.000004219 -0.000003925 14 1 -0.000040953 -0.000002807 -0.000036816 15 1 -0.000028462 0.000005132 -0.000014513 16 8 -0.000055694 -0.000240174 -0.000174146 17 8 -0.000009536 0.000198348 0.000121652 18 1 0.000083097 -0.000042082 0.000034662 19 8 -0.000106263 -0.000333414 -0.000240768 20 8 0.000064468 0.000281905 0.000224268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333414 RMS 0.000095604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365535 RMS 0.000064301 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -5.56D-05 DEPred=-5.90D-05 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.0607D-01 2.0607D-01 Trust test= 9.43D-01 RLast= 6.87D-02 DXMaxT set to 1.06D-01 ITU= 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00275 0.00374 0.00420 0.00439 0.00758 Eigenvalues --- 0.01657 0.02150 0.03789 0.04091 0.04517 Eigenvalues --- 0.04649 0.04776 0.05080 0.05567 0.05646 Eigenvalues --- 0.05686 0.05774 0.07720 0.07918 0.09040 Eigenvalues --- 0.12708 0.15887 0.15993 0.16000 0.16000 Eigenvalues --- 0.16025 0.16046 0.17318 0.17322 0.19215 Eigenvalues --- 0.19754 0.21816 0.25125 0.25651 0.27814 Eigenvalues --- 0.28911 0.29768 0.30173 0.31156 0.33821 Eigenvalues --- 0.33840 0.34047 0.34153 0.34232 0.34246 Eigenvalues --- 0.34285 0.34315 0.34342 0.34416 0.35089 Eigenvalues --- 0.39155 0.42128 0.51006 0.58025 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.57812619D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90656 0.07700 0.04389 -0.02745 Iteration 1 RMS(Cart)= 0.00318739 RMS(Int)= 0.00000562 Iteration 2 RMS(Cart)= 0.00000576 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05926 0.00002 -0.00006 0.00016 0.00009 2.05935 R2 2.05937 -0.00002 -0.00008 0.00006 -0.00001 2.05936 R3 2.05604 -0.00002 -0.00007 0.00004 -0.00003 2.05601 R4 2.86846 -0.00004 -0.00006 -0.00003 -0.00010 2.86837 R5 2.06811 -0.00002 -0.00009 0.00007 -0.00003 2.06809 R6 2.89009 -0.00016 -0.00014 -0.00026 -0.00040 2.88969 R7 2.68436 -0.00007 -0.00006 0.00008 0.00002 2.68438 R8 2.06371 0.00001 -0.00005 0.00008 0.00003 2.06374 R9 2.05971 -0.00006 -0.00008 -0.00002 -0.00010 2.05961 R10 2.87055 -0.00017 -0.00015 -0.00028 -0.00042 2.87013 R11 2.05858 -0.00004 -0.00006 0.00001 -0.00006 2.05853 R12 2.86348 -0.00009 -0.00013 -0.00010 -0.00023 2.86325 R13 2.77431 -0.00004 0.00007 -0.00019 -0.00011 2.77420 R14 2.05850 0.00000 -0.00006 0.00011 0.00004 2.05854 R15 2.05828 -0.00004 -0.00008 0.00002 -0.00005 2.05822 R16 2.05743 -0.00001 -0.00006 0.00008 0.00001 2.05744 R17 2.68138 0.00023 0.00009 0.00057 0.00066 2.68203 R18 1.82964 0.00005 -0.00017 0.00050 0.00032 1.82997 R19 2.45125 0.00037 -0.00003 0.00067 0.00064 2.45189 A1 1.89670 0.00003 -0.00001 0.00023 0.00022 1.89692 A2 1.89568 -0.00002 0.00001 -0.00001 0.00000 1.89568 A3 1.92037 0.00004 0.00000 0.00035 0.00035 1.92072 A4 1.88355 0.00003 0.00001 0.00005 0.00006 1.88362 A5 1.94356 -0.00010 0.00003 -0.00071 -0.00068 1.94287 A6 1.92288 0.00001 -0.00004 0.00010 0.00006 1.92294 A7 1.90867 0.00001 -0.00002 0.00053 0.00051 1.90917 A8 1.99569 0.00005 0.00011 -0.00029 -0.00017 1.99551 A9 1.82585 0.00000 0.00012 -0.00041 -0.00029 1.82557 A10 1.87144 -0.00001 0.00006 -0.00007 0.00000 1.87144 A11 1.88578 0.00003 -0.00005 0.00015 0.00009 1.88588 A12 1.97367 -0.00007 -0.00024 0.00013 -0.00010 1.97357 A13 1.87906 0.00005 0.00011 -0.00010 0.00001 1.87907 A14 1.90932 0.00000 -0.00008 0.00004 -0.00004 1.90928 A15 2.04346 -0.00014 -0.00007 -0.00058 -0.00065 2.04281 A16 1.85633 0.00001 0.00011 0.00036 0.00046 1.85679 A17 1.87111 0.00003 0.00013 -0.00027 -0.00013 1.87098 A18 1.89557 0.00006 -0.00017 0.00062 0.00045 1.89602 A19 1.94586 -0.00002 -0.00002 -0.00043 -0.00045 1.94541 A20 1.97258 -0.00002 0.00008 -0.00023 -0.00015 1.97243 A21 1.94399 0.00001 -0.00009 0.00049 0.00040 1.94439 A22 1.92750 0.00001 -0.00004 -0.00001 -0.00005 1.92745 A23 1.76343 0.00000 -0.00002 0.00014 0.00013 1.76355 A24 1.89919 0.00003 0.00007 0.00009 0.00016 1.89935 A25 1.91325 0.00000 0.00001 0.00001 0.00002 1.91327 A26 1.92542 -0.00005 -0.00007 -0.00019 -0.00026 1.92516 A27 1.93381 -0.00004 0.00000 -0.00024 -0.00024 1.93356 A28 1.89626 0.00003 0.00001 0.00020 0.00021 1.89647 A29 1.89373 0.00002 0.00001 0.00014 0.00015 1.89388 A30 1.90068 0.00004 0.00003 0.00010 0.00013 1.90081 A31 1.89917 -0.00013 -0.00029 0.00046 0.00017 1.89934 A32 1.77624 -0.00002 -0.00006 0.00034 0.00028 1.77652 A33 1.96985 -0.00004 0.00009 -0.00041 -0.00033 1.96953 D1 -1.15387 -0.00001 0.00030 -0.00288 -0.00258 -1.15645 D2 0.94454 0.00001 0.00045 -0.00277 -0.00233 0.94222 D3 3.11297 -0.00005 0.00031 -0.00308 -0.00277 3.11020 D4 3.02513 -0.00001 0.00029 -0.00294 -0.00264 3.02248 D5 -1.15964 0.00001 0.00044 -0.00283 -0.00239 -1.16203 D6 1.00878 -0.00005 0.00030 -0.00314 -0.00284 1.00595 D7 0.93577 0.00000 0.00028 -0.00260 -0.00232 0.93345 D8 3.03419 0.00003 0.00043 -0.00249 -0.00207 3.03212 D9 -1.08057 -0.00003 0.00029 -0.00280 -0.00251 -1.08308 D10 -1.09543 0.00000 0.00127 -0.00139 -0.00012 -1.09555 D11 -3.10573 -0.00003 0.00113 -0.00178 -0.00065 -3.10638 D12 1.01230 -0.00001 0.00148 -0.00221 -0.00073 1.01157 D13 1.02362 0.00004 0.00137 -0.00095 0.00041 1.02403 D14 -0.98669 0.00000 0.00123 -0.00134 -0.00012 -0.98681 D15 3.13134 0.00003 0.00158 -0.00177 -0.00020 3.13115 D16 3.10045 0.00003 0.00120 -0.00074 0.00047 3.10092 D17 1.09014 -0.00001 0.00106 -0.00113 -0.00006 1.09008 D18 -1.07501 0.00001 0.00142 -0.00156 -0.00014 -1.07515 D19 2.97365 0.00003 0.00010 0.00097 0.00107 2.97472 D20 0.94141 0.00000 0.00008 0.00050 0.00058 0.94199 D21 -1.12712 0.00004 0.00018 0.00041 0.00059 -1.12653 D22 -0.84279 -0.00004 -0.00036 -0.00351 -0.00387 -0.84666 D23 -3.02623 -0.00002 -0.00035 -0.00298 -0.00333 -3.02956 D24 1.11252 -0.00005 -0.00044 -0.00330 -0.00374 1.10877 D25 1.26911 -0.00004 -0.00016 -0.00424 -0.00440 1.26471 D26 -0.91433 -0.00002 -0.00015 -0.00371 -0.00386 -0.91819 D27 -3.05877 -0.00005 -0.00024 -0.00403 -0.00427 -3.06304 D28 -3.01489 0.00001 -0.00005 -0.00365 -0.00370 -3.01860 D29 1.08485 0.00003 -0.00005 -0.00312 -0.00317 1.08168 D30 -1.05959 0.00001 -0.00013 -0.00344 -0.00358 -1.06316 D31 1.10066 -0.00002 -0.00004 -0.00063 -0.00067 1.10000 D32 -0.98680 -0.00002 -0.00002 -0.00076 -0.00078 -0.98758 D33 -3.09296 -0.00001 -0.00002 -0.00060 -0.00062 -3.09357 D34 -1.09268 0.00002 -0.00004 0.00013 0.00008 -1.09260 D35 3.10304 0.00001 -0.00003 -0.00001 -0.00003 3.10300 D36 0.99688 0.00002 -0.00002 0.00016 0.00013 0.99701 D37 -3.01338 0.00000 -0.00004 -0.00009 -0.00013 -3.01351 D38 1.18234 -0.00001 -0.00003 -0.00022 -0.00024 1.18209 D39 -0.92382 0.00000 -0.00002 -0.00006 -0.00008 -0.92390 D40 0.99148 0.00002 0.00023 0.00144 0.00167 0.99315 D41 3.05974 0.00000 0.00016 0.00124 0.00140 3.06114 D42 -1.19448 0.00002 0.00014 0.00133 0.00147 -1.19301 D43 1.77575 -0.00015 -0.00515 -0.00148 -0.00663 1.76911 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010586 0.001800 NO RMS Displacement 0.003187 0.001200 NO Predicted change in Energy=-1.503039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.613506 -2.641419 -0.095983 2 6 0 -1.813196 -1.672051 -0.552084 3 1 0 -1.283914 -1.618018 -1.503153 4 1 0 -2.879063 -1.597793 -0.757381 5 6 0 -1.381433 -0.557763 0.383803 6 1 0 -2.014667 -0.567157 1.276328 7 6 0 0.069247 -0.658751 0.856728 8 1 0 0.167317 -1.583141 1.429908 9 1 0 0.281897 0.156079 1.548615 10 6 0 1.145197 -0.678597 -0.215051 11 1 0 0.911911 -1.396081 -1.000815 12 6 0 2.530884 -0.935393 0.341416 13 1 0 2.564414 -1.923952 0.797789 14 1 0 2.777298 -0.193101 1.099413 15 1 0 3.278440 -0.894050 -0.449047 16 8 0 -1.650934 0.637703 -0.334587 17 8 0 -1.488234 1.743875 0.539621 18 1 0 -0.614281 2.072310 0.282542 19 8 0 1.165713 0.576096 -0.976936 20 8 0 1.335725 1.619499 -0.224693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089761 0.000000 3 H 1.770905 1.089766 0.000000 4 H 1.768682 1.087996 1.760990 0.000000 5 C 2.150738 1.517874 2.166622 2.151014 0.000000 6 H 2.519272 2.145803 3.060037 2.438312 1.094384 7 C 2.769528 2.560296 2.884489 3.489940 1.529159 8 H 2.572864 2.803325 3.272635 3.750318 2.131751 9 H 3.758092 3.484883 3.861667 4.287815 2.152446 10 C 3.387815 3.138890 2.905563 4.163377 2.599439 11 H 2.957587 2.775558 2.263459 3.804133 2.807021 12 C 4.503089 4.495780 4.291981 5.560005 3.930728 13 H 4.332275 4.587927 4.494169 5.670659 4.196136 14 H 5.167436 5.097781 5.029631 6.116802 4.235578 15 H 5.206639 5.151762 4.738179 6.205253 4.745644 16 O 3.288004 2.325639 2.566813 2.585439 1.420512 17 O 4.432887 3.600829 3.939162 3.844914 2.309377 18 H 4.833318 4.019233 4.153990 4.436252 2.741543 19 O 4.341951 3.756136 3.330423 4.597196 3.102450 20 O 5.183623 4.566966 4.356430 5.329086 3.534640 6 7 8 9 10 6 H 0.000000 7 C 2.127711 0.000000 8 H 2.411818 1.092085 0.000000 9 H 2.423101 1.089898 1.747028 0.000000 10 C 3.495908 1.518806 2.116681 2.133657 0.000000 11 H 3.799652 2.168917 2.549084 3.050527 1.089326 12 C 4.655287 2.530165 2.681574 2.776074 1.515166 13 H 4.799779 2.798225 2.502359 3.178074 2.142645 14 H 4.809797 2.758490 2.975473 2.559441 2.151111 15 H 5.576805 3.472655 3.699243 3.751359 2.156826 16 O 2.044269 2.461514 3.369218 2.741213 3.092780 17 O 2.482084 2.880785 3.821321 2.583124 3.656892 18 H 3.148885 2.873255 3.910200 2.465362 3.303157 19 O 4.061901 2.467672 3.384080 2.708496 1.468041 20 O 4.273132 2.822031 3.789430 2.529184 2.306000 11 12 13 14 15 11 H 0.000000 12 C 2.152880 0.000000 13 H 2.498878 1.089334 0.000000 14 H 3.055780 1.089164 1.769786 0.000000 15 H 2.481319 1.088752 1.767803 1.772062 0.000000 16 O 3.338909 4.518763 5.060979 4.728196 5.163148 17 O 4.241811 4.834364 5.472071 4.718052 5.536903 18 H 4.000750 4.352218 5.132220 4.159587 4.948513 19 O 1.988585 2.426179 3.369904 2.738630 2.627473 20 O 3.142563 2.876866 3.887311 2.667753 3.184714 16 17 18 19 20 16 O 0.000000 17 O 1.419271 0.000000 18 H 1.874459 0.968377 0.000000 19 O 2.889621 3.272168 2.644488 0.000000 20 O 3.145812 2.928206 2.065151 1.297483 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.544799 -2.671797 -0.107861 2 6 0 -1.762906 -1.707432 -0.566128 3 1 0 -1.224493 -1.640238 -1.511213 4 1 0 -2.827903 -1.659070 -0.783334 5 6 0 -1.368883 -0.583261 0.374577 6 1 0 -2.011643 -0.608342 1.259961 7 6 0 0.078445 -0.649066 0.863698 8 1 0 0.192567 -1.570975 1.437902 9 1 0 0.263451 0.170481 1.557955 10 6 0 1.166479 -0.642388 -0.195977 11 1 0 0.959525 -1.365090 -0.984331 12 6 0 2.551695 -0.865562 0.375948 13 1 0 2.604167 -1.853155 0.832627 14 1 0 2.771479 -0.117730 1.136685 15 1 0 3.306816 -0.805792 -0.406101 16 8 0 -1.659347 0.605517 -0.346735 17 8 0 -1.533402 1.715047 0.529285 18 1 0 -0.664880 2.064732 0.282013 19 8 0 1.164973 0.612672 -0.957533 20 8 0 1.301118 1.659667 -0.203393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1353621 1.3354004 0.9829307 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 515.8622011916 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 = 515.8494002932 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.09D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 -0.000114 -0.000149 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.866801333 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002605 0.000010975 -0.000016400 2 6 -0.000036782 -0.000024700 -0.000010712 3 1 -0.000010969 0.000029135 0.000017968 4 1 0.000016561 -0.000015860 0.000005208 5 6 0.000022468 0.000027284 0.000026868 6 1 -0.000003455 0.000019659 -0.000022620 7 6 0.000019029 0.000026408 0.000017245 8 1 -0.000003850 -0.000002817 -0.000028664 9 1 -0.000011516 -0.000021105 -0.000006311 10 6 0.000017933 0.000103539 -0.000036515 11 1 0.000002351 -0.000021478 0.000029987 12 6 0.000028676 -0.000012856 0.000008962 13 1 -0.000001986 0.000017105 -0.000008785 14 1 -0.000010584 -0.000010968 -0.000020625 15 1 -0.000005896 -0.000005052 0.000010673 16 8 -0.000014312 0.000003060 0.000007057 17 8 -0.000001889 -0.000003643 0.000021729 18 1 -0.000034170 -0.000054646 -0.000029414 19 8 0.000002855 -0.000095286 0.000008510 20 8 0.000028143 0.000031243 0.000025840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103539 RMS 0.000026895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113943 RMS 0.000028788 Search for a local minimum. Step number 9 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -1.54D-06 DEPred=-1.50D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.7838D-01 4.7001D-02 Trust test= 1.02D+00 RLast= 1.57D-02 DXMaxT set to 1.06D-01 ITU= 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00263 0.00321 0.00426 0.00440 0.00776 Eigenvalues --- 0.01506 0.02214 0.03760 0.04032 0.04527 Eigenvalues --- 0.04642 0.04838 0.05202 0.05563 0.05647 Eigenvalues --- 0.05671 0.05777 0.07723 0.07989 0.09025 Eigenvalues --- 0.12683 0.15489 0.15921 0.16000 0.16002 Eigenvalues --- 0.16007 0.16071 0.17302 0.17545 0.19110 Eigenvalues --- 0.19745 0.22753 0.24747 0.26353 0.27643 Eigenvalues --- 0.29180 0.29826 0.30694 0.33563 0.33830 Eigenvalues --- 0.33953 0.34150 0.34211 0.34239 0.34278 Eigenvalues --- 0.34293 0.34326 0.34475 0.34770 0.36324 Eigenvalues --- 0.39787 0.42014 0.51393 0.57014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.76785344D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98581 0.03272 -0.00424 -0.00730 -0.00698 Iteration 1 RMS(Cart)= 0.00137276 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05935 -0.00002 0.00002 -0.00004 -0.00002 2.05933 R2 2.05936 -0.00002 0.00003 -0.00008 -0.00005 2.05931 R3 2.05601 -0.00002 0.00002 -0.00007 -0.00005 2.05596 R4 2.86837 0.00001 0.00002 0.00001 0.00004 2.86840 R5 2.06809 -0.00002 0.00003 -0.00006 -0.00003 2.06806 R6 2.88969 0.00006 0.00004 0.00008 0.00011 2.88981 R7 2.68438 -0.00004 0.00001 -0.00012 -0.00011 2.68427 R8 2.06374 -0.00001 0.00002 -0.00004 -0.00002 2.06372 R9 2.05961 -0.00002 0.00003 -0.00010 -0.00007 2.05954 R10 2.87013 0.00003 0.00005 -0.00006 -0.00001 2.87012 R11 2.05853 -0.00001 0.00002 -0.00005 -0.00003 2.05850 R12 2.86325 0.00001 0.00005 -0.00004 0.00001 2.86326 R13 2.77420 -0.00007 -0.00001 -0.00030 -0.00031 2.77388 R14 2.05854 -0.00002 0.00002 -0.00006 -0.00004 2.05851 R15 2.05822 -0.00002 0.00003 -0.00010 -0.00007 2.05815 R16 2.05744 -0.00001 0.00002 -0.00004 -0.00002 2.05742 R17 2.68203 -0.00005 -0.00004 -0.00005 -0.00009 2.68194 R18 1.82997 -0.00004 0.00004 -0.00003 0.00001 1.82998 R19 2.45189 0.00004 0.00001 0.00017 0.00018 2.45207 A1 1.89692 0.00001 0.00000 0.00014 0.00014 1.89706 A2 1.89568 -0.00001 0.00000 -0.00003 -0.00003 1.89565 A3 1.92072 0.00002 -0.00001 0.00027 0.00026 1.92098 A4 1.88362 0.00000 -0.00001 -0.00003 -0.00003 1.88358 A5 1.94287 -0.00004 0.00000 -0.00048 -0.00048 1.94240 A6 1.92294 0.00002 0.00002 0.00013 0.00015 1.92308 A7 1.90917 0.00001 0.00001 0.00011 0.00013 1.90930 A8 1.99551 0.00001 0.00001 0.00014 0.00015 1.99566 A9 1.82557 -0.00005 -0.00004 -0.00026 -0.00030 1.82527 A10 1.87144 -0.00002 -0.00001 -0.00013 -0.00014 1.87129 A11 1.88588 -0.00001 0.00004 -0.00021 -0.00017 1.88571 A12 1.97357 0.00006 -0.00001 0.00033 0.00032 1.97389 A13 1.87907 -0.00004 0.00001 -0.00038 -0.00037 1.87870 A14 1.90928 -0.00003 -0.00002 0.00005 0.00003 1.90930 A15 2.04281 0.00011 0.00000 0.00036 0.00037 2.04317 A16 1.85679 0.00002 -0.00002 0.00010 0.00008 1.85687 A17 1.87098 -0.00005 0.00001 -0.00042 -0.00041 1.87057 A18 1.89602 -0.00002 0.00001 0.00026 0.00027 1.89629 A19 1.94541 -0.00003 0.00002 -0.00043 -0.00040 1.94501 A20 1.97243 0.00000 -0.00001 -0.00006 -0.00007 1.97236 A21 1.94439 0.00005 -0.00001 0.00039 0.00038 1.94477 A22 1.92745 0.00000 0.00002 -0.00026 -0.00024 1.92722 A23 1.76355 0.00001 0.00000 0.00035 0.00035 1.76390 A24 1.89935 -0.00004 -0.00001 0.00005 0.00004 1.89939 A25 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A26 1.92516 -0.00001 0.00002 -0.00015 -0.00013 1.92503 A27 1.93356 0.00001 0.00000 0.00000 0.00000 1.93356 A28 1.89647 0.00001 -0.00001 0.00008 0.00008 1.89655 A29 1.89388 0.00000 -0.00001 0.00003 0.00002 1.89390 A30 1.90081 0.00000 -0.00001 0.00005 0.00003 1.90084 A31 1.89934 -0.00004 -0.00002 0.00003 0.00001 1.89935 A32 1.77652 -0.00011 -0.00008 -0.00045 -0.00053 1.77599 A33 1.96953 -0.00001 -0.00002 -0.00007 -0.00009 1.96943 D1 -1.15645 -0.00002 -0.00009 -0.00287 -0.00295 -1.15940 D2 0.94222 -0.00003 -0.00009 -0.00286 -0.00295 0.93927 D3 3.11020 0.00002 -0.00012 -0.00254 -0.00267 3.10753 D4 3.02248 -0.00002 -0.00008 -0.00291 -0.00299 3.01950 D5 -1.16203 -0.00003 -0.00008 -0.00290 -0.00298 -1.16502 D6 1.00595 0.00002 -0.00012 -0.00258 -0.00270 1.00325 D7 0.93345 -0.00001 -0.00009 -0.00265 -0.00274 0.93072 D8 3.03212 -0.00002 -0.00009 -0.00264 -0.00273 3.02939 D9 -1.08308 0.00003 -0.00012 -0.00232 -0.00245 -1.08553 D10 -1.09555 -0.00001 0.00000 0.00039 0.00039 -1.09516 D11 -3.10638 0.00001 0.00002 0.00046 0.00048 -3.10590 D12 1.01157 -0.00003 0.00002 -0.00021 -0.00019 1.01138 D13 1.02403 0.00000 0.00001 0.00053 0.00054 1.02457 D14 -0.98681 0.00001 0.00003 0.00060 0.00063 -0.98618 D15 3.13115 -0.00002 0.00004 -0.00008 -0.00004 3.13111 D16 3.10092 0.00001 0.00005 0.00038 0.00043 3.10135 D17 1.09008 0.00002 0.00008 0.00044 0.00052 1.09060 D18 -1.07515 -0.00001 0.00008 -0.00023 -0.00015 -1.07530 D19 2.97472 -0.00001 0.00024 0.00123 0.00148 2.97619 D20 0.94199 0.00001 0.00023 0.00133 0.00155 0.94355 D21 -1.12653 0.00001 0.00022 0.00143 0.00165 -1.12488 D22 -0.84666 0.00001 -0.00007 -0.00059 -0.00065 -0.84731 D23 -3.02956 0.00002 -0.00010 0.00014 0.00004 -3.02952 D24 1.10877 0.00003 -0.00006 -0.00018 -0.00024 1.10853 D25 1.26471 -0.00001 -0.00004 -0.00117 -0.00121 1.26350 D26 -0.91819 0.00000 -0.00008 -0.00044 -0.00052 -0.91871 D27 -3.06304 0.00001 -0.00004 -0.00076 -0.00080 -3.06384 D28 -3.01860 -0.00002 -0.00005 -0.00115 -0.00120 -3.01979 D29 1.08168 -0.00001 -0.00009 -0.00042 -0.00050 1.08118 D30 -1.06316 0.00000 -0.00005 -0.00074 -0.00078 -1.06395 D31 1.10000 -0.00002 0.00004 -0.00085 -0.00080 1.09919 D32 -0.98758 -0.00002 0.00004 -0.00086 -0.00082 -0.98840 D33 -3.09357 -0.00002 0.00004 -0.00081 -0.00078 -3.09435 D34 -1.09260 0.00001 0.00001 -0.00003 -0.00003 -1.09263 D35 3.10300 0.00001 0.00000 -0.00004 -0.00004 3.10296 D36 0.99701 0.00001 0.00000 0.00000 0.00000 0.99701 D37 -3.01351 0.00001 0.00001 -0.00035 -0.00034 -3.01385 D38 1.18209 0.00001 0.00000 -0.00036 -0.00036 1.18174 D39 -0.92390 0.00001 0.00000 -0.00031 -0.00031 -0.92421 D40 0.99315 0.00002 -0.00017 0.00187 0.00170 0.99485 D41 3.06114 0.00002 -0.00015 0.00174 0.00159 3.06273 D42 -1.19301 0.00001 -0.00014 0.00164 0.00151 -1.19150 D43 1.76911 0.00000 -0.00045 -0.00007 -0.00052 1.76859 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005153 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-3.450141D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.611108 -2.641524 -0.097969 2 6 0 -1.813630 -1.671885 -0.552220 3 1 0 -1.286518 -1.615291 -1.504315 4 1 0 -2.880049 -1.599416 -0.755136 5 6 0 -1.381733 -0.557860 0.383949 6 1 0 -2.014680 -0.567496 1.276657 7 6 0 0.069098 -0.658701 0.856638 8 1 0 0.167149 -1.583507 1.429125 9 1 0 0.281567 0.155649 1.549087 10 6 0 1.145257 -0.678316 -0.214928 11 1 0 0.912172 -1.396329 -1.000248 12 6 0 2.530824 -0.935050 0.341888 13 1 0 2.564088 -1.923311 0.798879 14 1 0 2.777163 -0.192288 1.099396 15 1 0 3.278489 -0.894331 -0.448488 16 8 0 -1.651998 0.637556 -0.334120 17 8 0 -1.487415 1.743760 0.539620 18 1 0 -0.613526 2.071169 0.280996 19 8 0 1.165964 0.575986 -0.977132 20 8 0 1.337700 1.619480 -0.225246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089752 0.000000 3 H 1.770966 1.089741 0.000000 4 H 1.768635 1.087969 1.760927 0.000000 5 C 2.150933 1.517893 2.166280 2.151117 0.000000 6 H 2.520726 2.145900 3.059722 2.437603 1.094368 7 C 2.768745 2.560485 2.885630 3.490018 1.529219 8 H 2.571694 2.803038 3.274024 3.749222 2.131520 9 H 3.757551 3.484999 3.862433 4.287833 2.152489 10 C 3.386061 3.139420 2.907572 4.164534 2.599777 11 H 2.954921 2.776086 2.266334 3.805558 2.807317 12 C 4.501236 4.496291 4.294566 5.560790 3.930921 13 H 4.330408 4.588366 4.497416 5.670847 4.195965 14 H 5.166174 5.098276 5.031675 6.117463 4.235790 15 H 5.204200 5.152186 4.740659 6.206349 4.745927 16 O 3.287827 2.325341 2.564811 2.586389 1.420453 17 O 4.433117 3.600716 3.937163 3.846121 2.309298 18 H 4.832004 4.018078 4.150933 4.436653 2.740901 19 O 4.340210 3.756521 3.330809 4.599117 3.103049 20 O 5.183418 4.568465 4.357326 5.332118 3.536559 6 7 8 9 10 6 H 0.000000 7 C 2.127643 0.000000 8 H 2.411618 1.092072 0.000000 9 H 2.422789 1.089860 1.747039 0.000000 10 C 3.496042 1.518801 2.116359 2.133824 0.000000 11 H 3.799700 2.168616 2.547930 3.050476 1.089311 12 C 4.655158 2.530105 2.681331 2.775987 1.515174 13 H 4.799128 2.797776 2.501598 3.177229 2.142638 14 H 4.809778 2.758639 2.975968 2.559547 2.150997 15 H 5.576789 3.472617 3.698760 3.751573 2.156824 16 O 2.044086 2.461779 3.369191 2.741783 3.093600 17 O 2.482566 2.880112 3.820930 2.582715 3.656057 18 H 3.149147 2.872200 3.909516 2.465454 3.301353 19 O 4.062464 2.467850 3.383950 2.709358 1.467876 20 O 4.275164 2.823107 3.790285 2.531102 2.305864 11 12 13 14 15 11 H 0.000000 12 C 2.152705 0.000000 13 H 2.498679 1.089315 0.000000 14 H 3.055553 1.089126 1.769788 0.000000 15 H 2.481107 1.088740 1.767793 1.772042 0.000000 16 O 3.339968 4.519521 5.061335 4.728750 5.164248 17 O 4.241387 4.833359 5.470768 4.716806 5.536218 18 H 3.999110 4.350632 5.130430 4.158100 4.947132 19 O 1.988711 2.426085 3.369786 2.738280 2.627557 20 O 3.142739 2.875901 3.886416 2.666315 3.183668 16 17 18 19 20 16 O 0.000000 17 O 1.419223 0.000000 18 H 1.874043 0.968383 0.000000 19 O 2.891049 3.271797 2.642924 0.000000 20 O 3.148702 2.929461 2.065814 1.297577 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.544408 -2.670745 -0.110204 2 6 0 -1.764697 -1.705953 -0.566503 3 1 0 -1.228472 -1.636490 -1.512639 4 1 0 -2.830199 -1.658602 -0.781308 5 6 0 -1.369719 -0.582465 0.374648 6 1 0 -2.012190 -0.607455 1.260226 7 6 0 0.077721 -0.649222 0.863497 8 1 0 0.191195 -1.571715 1.436866 9 1 0 0.263147 0.169604 1.558433 10 6 0 1.165941 -0.642922 -0.195981 11 1 0 0.958667 -1.365882 -0.983994 12 6 0 2.550882 -0.867109 0.376232 13 1 0 2.602381 -1.854517 0.833376 14 1 0 2.771132 -0.119081 1.136587 15 1 0 3.306155 -0.808380 -0.405733 16 8 0 -1.660116 0.606562 -0.346167 17 8 0 -1.531479 1.715946 0.529570 18 1 0 -0.662736 2.064024 0.280789 19 8 0 1.165518 0.611867 -0.957666 20 8 0 1.304147 1.658783 -0.203707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1355714 1.3348974 0.9827370 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 515.8367544148 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 = 515.8239521697 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 -0.000023 0.000402 Ang= -0.05 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.866801545 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000902 0.000010356 -0.000010354 2 6 -0.000004540 -0.000019201 0.000000258 3 1 0.000010611 0.000002558 -0.000001546 4 1 0.000003411 -0.000003500 0.000001688 5 6 0.000003839 0.000009563 0.000034663 6 1 0.000000550 -0.000002502 0.000001992 7 6 -0.000014147 0.000019857 -0.000003506 8 1 -0.000004868 0.000001114 0.000000191 9 1 0.000001191 0.000002404 0.000000260 10 6 0.000031149 0.000016845 -0.000029141 11 1 -0.000014614 -0.000000527 -0.000017661 12 6 0.000016611 -0.000007216 0.000009368 13 1 0.000000929 0.000009475 -0.000004038 14 1 0.000005880 -0.000004557 -0.000000655 15 1 -0.000001384 -0.000002609 0.000005539 16 8 0.000003798 -0.000007649 -0.000027722 17 8 0.000053124 0.000019561 -0.000010629 18 1 -0.000057302 0.000012146 0.000029657 19 8 -0.000013674 -0.000039121 0.000017047 20 8 -0.000019663 -0.000016996 0.000004589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057302 RMS 0.000016897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060383 RMS 0.000017032 Search for a local minimum. Step number 10 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -2.12D-07 DEPred=-3.45D-07 R= 6.14D-01 Trust test= 6.14D-01 RLast= 9.85D-03 DXMaxT set to 1.06D-01 ITU= 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00175 0.00396 0.00428 0.00441 0.00865 Eigenvalues --- 0.01772 0.02200 0.03874 0.03952 0.04517 Eigenvalues --- 0.04681 0.04829 0.05138 0.05579 0.05642 Eigenvalues --- 0.05659 0.05776 0.07738 0.07970 0.09013 Eigenvalues --- 0.12625 0.15068 0.15963 0.16001 0.16002 Eigenvalues --- 0.16033 0.16085 0.17420 0.17862 0.19724 Eigenvalues --- 0.20216 0.23610 0.24449 0.26257 0.27861 Eigenvalues --- 0.29282 0.29828 0.30940 0.32772 0.33829 Eigenvalues --- 0.33911 0.34125 0.34159 0.34242 0.34253 Eigenvalues --- 0.34282 0.34304 0.34348 0.34809 0.36598 Eigenvalues --- 0.40196 0.42694 0.52130 0.56858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.49914933D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74477 0.37921 -0.08608 -0.02619 -0.01171 Iteration 1 RMS(Cart)= 0.00190990 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05933 -0.00001 0.00004 -0.00007 -0.00003 2.05930 R2 2.05931 0.00001 0.00005 -0.00004 0.00000 2.05932 R3 2.05596 0.00000 0.00004 -0.00006 -0.00002 2.05595 R4 2.86840 0.00001 -0.00001 0.00006 0.00005 2.86845 R5 2.06806 0.00000 0.00004 -0.00004 0.00001 2.06806 R6 2.88981 -0.00002 -0.00004 0.00005 0.00000 2.88981 R7 2.68427 0.00003 0.00005 -0.00006 -0.00001 2.68426 R8 2.06372 0.00000 0.00003 -0.00003 0.00000 2.06372 R9 2.05954 0.00000 0.00004 -0.00006 -0.00001 2.05952 R10 2.87012 0.00001 -0.00001 0.00004 0.00003 2.87015 R11 2.05850 0.00002 0.00003 0.00000 0.00003 2.05853 R12 2.86326 0.00003 0.00001 0.00008 0.00009 2.86335 R13 2.77388 -0.00006 0.00003 -0.00027 -0.00024 2.77364 R14 2.05851 -0.00001 0.00004 -0.00007 -0.00002 2.05848 R15 2.05815 0.00000 0.00005 -0.00007 -0.00002 2.05813 R16 2.05742 -0.00001 0.00003 -0.00004 -0.00001 2.05741 R17 2.68194 0.00004 0.00008 -0.00007 0.00001 2.68195 R18 1.82998 -0.00006 0.00011 -0.00019 -0.00007 1.82990 R19 2.45207 -0.00001 0.00007 -0.00001 0.00005 2.45212 A1 1.89706 0.00000 0.00000 0.00003 0.00002 1.89708 A2 1.89565 0.00000 0.00001 -0.00002 -0.00001 1.89564 A3 1.92098 0.00001 -0.00003 0.00014 0.00011 1.92109 A4 1.88358 0.00000 0.00002 -0.00001 0.00001 1.88359 A5 1.94240 -0.00001 0.00002 -0.00026 -0.00023 1.94216 A6 1.92308 0.00001 -0.00001 0.00011 0.00010 1.92318 A7 1.90930 0.00001 0.00007 0.00005 0.00011 1.90941 A8 1.99566 -0.00004 -0.00010 0.00004 -0.00006 1.99560 A9 1.82527 0.00000 -0.00003 -0.00011 -0.00015 1.82512 A10 1.87129 0.00001 0.00002 0.00001 0.00004 1.87133 A11 1.88571 -0.00001 0.00010 -0.00012 -0.00002 1.88569 A12 1.97389 0.00002 -0.00004 0.00013 0.00009 1.97398 A13 1.87870 0.00001 0.00007 -0.00017 -0.00010 1.87860 A14 1.90930 0.00000 0.00001 -0.00001 -0.00001 1.90929 A15 2.04317 -0.00002 -0.00018 0.00020 0.00002 2.04320 A16 1.85687 0.00000 0.00002 0.00005 0.00006 1.85693 A17 1.87057 0.00000 0.00005 -0.00019 -0.00014 1.87043 A18 1.89629 0.00002 0.00005 0.00011 0.00016 1.89646 A19 1.94501 0.00001 0.00008 -0.00019 -0.00012 1.94489 A20 1.97236 0.00001 -0.00003 0.00006 0.00003 1.97239 A21 1.94477 -0.00004 -0.00004 -0.00006 -0.00010 1.94467 A22 1.92722 0.00000 0.00009 -0.00010 0.00000 1.92721 A23 1.76390 0.00000 -0.00007 0.00011 0.00004 1.76394 A24 1.89939 0.00003 -0.00003 0.00019 0.00016 1.89955 A25 1.91327 0.00000 0.00000 0.00000 0.00000 1.91327 A26 1.92503 0.00001 0.00003 -0.00002 0.00001 1.92504 A27 1.93356 0.00000 -0.00004 0.00006 0.00002 1.93358 A28 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A29 1.89390 0.00000 0.00001 -0.00003 -0.00002 1.89388 A30 1.90084 -0.00001 0.00000 0.00000 -0.00001 1.90084 A31 1.89935 0.00001 0.00004 -0.00008 -0.00004 1.89930 A32 1.77599 0.00006 0.00009 -0.00010 -0.00001 1.77599 A33 1.96943 -0.00003 -0.00011 0.00000 -0.00011 1.96932 D1 -1.15940 0.00000 0.00032 -0.00153 -0.00121 -1.16062 D2 0.93927 -0.00001 0.00033 -0.00146 -0.00113 0.93814 D3 3.10753 0.00000 0.00019 -0.00135 -0.00116 3.10637 D4 3.01950 0.00000 0.00033 -0.00149 -0.00116 3.01833 D5 -1.16502 0.00000 0.00034 -0.00142 -0.00108 -1.16610 D6 1.00325 0.00001 0.00020 -0.00131 -0.00111 1.00213 D7 0.93072 0.00000 0.00030 -0.00139 -0.00109 0.92963 D8 3.02939 0.00000 0.00031 -0.00132 -0.00101 3.02838 D9 -1.08553 0.00000 0.00017 -0.00121 -0.00104 -1.08657 D10 -1.09516 -0.00001 -0.00042 -0.00145 -0.00186 -1.09702 D11 -3.10590 -0.00001 -0.00047 -0.00140 -0.00187 -3.10778 D12 1.01138 -0.00002 -0.00041 -0.00170 -0.00211 1.00927 D13 1.02457 -0.00001 -0.00038 -0.00136 -0.00174 1.02283 D14 -0.98618 -0.00001 -0.00044 -0.00131 -0.00175 -0.98792 D15 3.13111 -0.00002 -0.00038 -0.00161 -0.00198 3.12912 D16 3.10135 0.00000 -0.00026 -0.00143 -0.00169 3.09966 D17 1.09060 0.00000 -0.00032 -0.00138 -0.00170 1.08890 D18 -1.07530 -0.00001 -0.00026 -0.00167 -0.00194 -1.07724 D19 2.97619 -0.00001 -0.00011 -0.00012 -0.00023 2.97597 D20 0.94355 -0.00002 -0.00021 -0.00006 -0.00027 0.94327 D21 -1.12488 -0.00004 -0.00028 -0.00007 -0.00035 -1.12523 D22 -0.84731 0.00001 -0.00022 -0.00079 -0.00101 -0.84832 D23 -3.02952 0.00000 -0.00038 -0.00055 -0.00093 -3.03045 D24 1.10853 -0.00001 -0.00029 -0.00080 -0.00109 1.10744 D25 1.26350 0.00000 -0.00021 -0.00103 -0.00124 1.26226 D26 -0.91871 0.00000 -0.00037 -0.00079 -0.00116 -0.91987 D27 -3.06384 -0.00002 -0.00028 -0.00104 -0.00132 -3.06516 D28 -3.01979 0.00001 -0.00014 -0.00102 -0.00116 -3.02095 D29 1.08118 0.00000 -0.00030 -0.00078 -0.00108 1.08010 D30 -1.06395 -0.00002 -0.00021 -0.00103 -0.00124 -1.06518 D31 1.09919 0.00001 0.00016 -0.00040 -0.00024 1.09895 D32 -0.98840 0.00001 0.00014 -0.00039 -0.00025 -0.98865 D33 -3.09435 0.00001 0.00015 -0.00041 -0.00026 -3.09461 D34 -1.09263 0.00000 0.00001 -0.00011 -0.00010 -1.09273 D35 3.10296 0.00000 -0.00001 -0.00010 -0.00011 3.10285 D36 0.99701 0.00000 0.00000 -0.00012 -0.00012 0.99690 D37 -3.01385 -0.00001 0.00007 -0.00030 -0.00023 -3.01408 D38 1.18174 -0.00001 0.00005 -0.00028 -0.00024 1.18150 D39 -0.92421 -0.00001 0.00006 -0.00030 -0.00025 -0.92446 D40 0.99485 -0.00001 -0.00039 -0.00090 -0.00130 0.99356 D41 3.06273 -0.00002 -0.00036 -0.00109 -0.00146 3.06127 D42 -1.19150 -0.00001 -0.00031 -0.00107 -0.00138 -1.19288 D43 1.76859 0.00002 0.00044 -0.00052 -0.00008 1.76852 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006638 0.001800 NO RMS Displacement 0.001910 0.001200 NO Predicted change in Energy=-1.649850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.609272 -2.640902 -0.100432 2 6 0 -1.813041 -1.670844 -0.553193 3 1 0 -1.286512 -1.612332 -1.505497 4 1 0 -2.879641 -1.599193 -0.755406 5 6 0 -1.381569 -0.557567 0.384105 6 1 0 -2.014602 -0.568099 1.276745 7 6 0 0.069255 -0.658506 0.856797 8 1 0 0.166925 -1.582913 1.429992 9 1 0 0.282021 0.156327 1.548576 10 6 0 1.145371 -0.679655 -0.214809 11 1 0 0.912350 -1.399148 -0.998814 12 6 0 2.531092 -0.935102 0.342340 13 1 0 2.564575 -1.922475 0.801201 14 1 0 2.777408 -0.190866 1.098390 15 1 0 3.278661 -0.895783 -0.448191 16 8 0 -1.652146 0.638337 -0.333022 17 8 0 -1.488321 1.743833 0.541766 18 1 0 -0.614501 2.071798 0.283764 19 8 0 1.165463 0.573226 -0.979121 20 8 0 1.335297 1.618162 -0.228759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089737 0.000000 3 H 1.770971 1.089743 0.000000 4 H 1.768611 1.087961 1.760928 0.000000 5 C 2.151025 1.517920 2.166140 2.151207 0.000000 6 H 2.521393 2.146007 3.059642 2.437434 1.094371 7 C 2.768327 2.560456 2.885883 3.489996 1.529220 8 H 2.572239 2.803751 3.275735 3.749372 2.131442 9 H 3.757753 3.485006 3.862099 4.287924 2.152479 10 C 3.383435 3.138337 2.906857 4.163954 2.599813 11 H 2.950868 2.774915 2.266533 3.805057 2.807630 12 C 4.499824 4.496086 4.295026 5.560764 3.931055 13 H 4.330136 4.589251 4.499769 5.671598 4.196307 14 H 5.165541 5.098066 5.031524 6.117364 4.235771 15 H 5.201756 5.151424 4.740479 6.205952 4.746035 16 O 3.287757 2.325227 2.563961 2.586831 1.420447 17 O 4.433164 3.600610 3.936477 3.846329 2.309263 18 H 4.831844 4.018005 4.150405 4.436993 2.740807 19 O 4.336112 3.753498 3.326547 4.596990 3.102330 20 O 5.179438 4.564521 4.352015 5.328643 3.534227 6 7 8 9 10 6 H 0.000000 7 C 2.127672 0.000000 8 H 2.410891 1.092072 0.000000 9 H 2.423461 1.089854 1.747074 0.000000 10 C 3.496085 1.518820 2.116271 2.133955 0.000000 11 H 3.799455 2.168560 2.547258 3.050575 1.089327 12 C 4.655228 2.530181 2.681778 2.775706 1.515220 13 H 4.798889 2.797737 2.501880 3.176482 2.142666 14 H 4.810143 2.758831 2.976974 2.559329 2.151035 15 H 5.576864 3.472691 3.699002 3.751515 2.156874 16 O 2.044068 2.461847 3.369153 2.741121 3.094701 17 O 2.482376 2.880368 3.820474 2.582238 3.658146 18 H 3.148865 2.872359 3.909140 2.464250 3.303969 19 O 4.062557 2.467677 3.383761 2.709894 1.467749 20 O 4.274120 2.822147 3.789911 2.530864 2.305695 11 12 13 14 15 11 H 0.000000 12 C 2.152756 0.000000 13 H 2.498754 1.089302 0.000000 14 H 3.055593 1.089115 1.769771 0.000000 15 H 2.481126 1.088735 1.767766 1.772026 0.000000 16 O 3.342344 4.520100 5.062110 4.728368 5.165234 17 O 4.244400 4.834475 5.471296 4.716920 5.538204 18 H 4.002967 4.351969 5.131128 4.157921 4.949646 19 O 1.988646 2.426161 3.369804 2.738294 2.627827 20 O 3.142615 2.876671 3.886907 2.667131 3.185079 16 17 18 19 20 16 O 0.000000 17 O 1.419229 0.000000 18 H 1.874017 0.968343 0.000000 19 O 2.891471 3.275055 2.647426 0.000000 20 O 3.145750 2.929560 2.066441 1.297605 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.537358 -2.672601 -0.112593 2 6 0 -1.760483 -1.707911 -0.567690 3 1 0 -1.224604 -1.635741 -1.513822 4 1 0 -2.826143 -1.663366 -0.782264 5 6 0 -1.368381 -0.584288 0.374546 6 1 0 -2.011251 -0.611185 1.259782 7 6 0 0.078961 -0.648414 0.864038 8 1 0 0.193471 -1.570203 1.438331 9 1 0 0.262885 0.171368 1.558236 10 6 0 1.167623 -0.641859 -0.195011 11 1 0 0.962096 -1.366820 -0.981664 12 6 0 2.552842 -0.862124 0.378178 13 1 0 2.606117 -1.848459 0.837400 14 1 0 2.771352 -0.112081 1.137032 15 1 0 3.308285 -0.803563 -0.403627 16 8 0 -1.660969 0.604552 -0.345676 17 8 0 -1.535487 1.713604 0.530949 18 1 0 -0.667363 2.063774 0.283101 19 8 0 1.164688 0.611350 -0.959043 20 8 0 1.299161 1.660051 -0.206765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1356860 1.3346490 0.9831204 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 515.8467362442 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 = 515.8339327251 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000213 0.000048 -0.000884 Ang= 0.10 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.866801659 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000003261 0.000001128 -0.000002736 2 6 -0.000000108 -0.000008458 0.000001955 3 1 0.000006191 -0.000004732 -0.000003401 4 1 0.000000729 0.000002753 0.000002848 5 6 -0.000011518 -0.000013653 0.000012897 6 1 0.000006393 -0.000002824 -0.000000489 7 6 -0.000010578 -0.000011040 -0.000006490 8 1 -0.000003429 0.000001322 0.000008313 9 1 -0.000000202 -0.000004502 0.000002451 10 6 -0.000005170 -0.000004956 -0.000004400 11 1 -0.000003302 -0.000002690 -0.000007884 12 6 -0.000006125 0.000008389 -0.000012044 13 1 -0.000000648 0.000002033 0.000000617 14 1 0.000004714 0.000003226 0.000006107 15 1 -0.000000714 -0.000000836 0.000001018 16 8 0.000000986 0.000005640 -0.000008002 17 8 0.000027774 0.000017306 0.000001021 18 1 -0.000017757 0.000000283 -0.000001499 19 8 0.000010824 0.000043666 0.000048440 20 8 -0.000001321 -0.000032053 -0.000038723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048440 RMS 0.000012890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048341 RMS 0.000008975 Search for a local minimum. Step number 11 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 DE= -1.14D-07 DEPred=-1.65D-07 R= 6.93D-01 Trust test= 6.93D-01 RLast= 7.77D-03 DXMaxT set to 1.06D-01 ITU= 0 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00198 0.00404 0.00429 0.00441 0.01062 Eigenvalues --- 0.01741 0.02250 0.03874 0.03981 0.04516 Eigenvalues --- 0.04688 0.04894 0.05323 0.05600 0.05632 Eigenvalues --- 0.05656 0.05777 0.07760 0.08046 0.08997 Eigenvalues --- 0.12752 0.15037 0.15967 0.16000 0.16003 Eigenvalues --- 0.16061 0.16079 0.17468 0.18061 0.19741 Eigenvalues --- 0.20140 0.23741 0.24566 0.26634 0.28171 Eigenvalues --- 0.29380 0.29848 0.31497 0.32753 0.33868 Eigenvalues --- 0.33943 0.34069 0.34156 0.34243 0.34257 Eigenvalues --- 0.34299 0.34324 0.34364 0.35104 0.37092 Eigenvalues --- 0.40300 0.43154 0.51718 0.57868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.68340191D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65800 0.27063 0.06704 0.01130 -0.00697 Iteration 1 RMS(Cart)= 0.00056693 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 0.00000 0.00001 -0.00002 -0.00001 2.05930 R2 2.05932 0.00001 0.00001 0.00001 0.00001 2.05933 R3 2.05595 0.00000 0.00001 -0.00001 0.00000 2.05595 R4 2.86845 0.00000 -0.00003 0.00003 0.00001 2.86846 R5 2.06806 0.00000 0.00000 -0.00001 -0.00001 2.06805 R6 2.88981 -0.00002 -0.00001 -0.00004 -0.00005 2.88976 R7 2.68426 0.00002 0.00001 0.00002 0.00004 2.68430 R8 2.06372 0.00000 0.00000 0.00000 0.00001 2.06372 R9 2.05952 0.00000 0.00001 -0.00002 0.00000 2.05952 R10 2.87015 0.00000 -0.00001 0.00003 0.00001 2.87017 R11 2.05853 0.00001 -0.00001 0.00003 0.00002 2.05855 R12 2.86335 -0.00001 -0.00003 0.00002 -0.00001 2.86334 R13 2.77364 0.00000 0.00010 -0.00008 0.00002 2.77367 R14 2.05848 0.00000 0.00001 -0.00002 -0.00001 2.05848 R15 2.05813 0.00001 0.00002 0.00000 0.00002 2.05815 R16 2.05741 0.00000 0.00001 -0.00001 -0.00001 2.05741 R17 2.68195 0.00001 0.00000 0.00003 0.00003 2.68198 R18 1.82990 -0.00002 0.00003 -0.00008 -0.00004 1.82986 R19 2.45212 -0.00005 -0.00002 -0.00005 -0.00007 2.45204 A1 1.89708 0.00000 -0.00002 -0.00003 -0.00005 1.89704 A2 1.89564 0.00000 0.00001 0.00001 0.00002 1.89566 A3 1.92109 0.00000 -0.00006 0.00004 -0.00003 1.92106 A4 1.88359 0.00000 0.00000 0.00002 0.00003 1.88362 A5 1.94216 0.00000 0.00011 -0.00007 0.00005 1.94221 A6 1.92318 0.00000 -0.00005 0.00003 -0.00002 1.92316 A7 1.90941 0.00000 -0.00004 0.00005 0.00002 1.90943 A8 1.99560 -0.00001 0.00000 -0.00006 -0.00007 1.99553 A9 1.82512 0.00001 0.00006 -0.00002 0.00004 1.82516 A10 1.87133 0.00000 0.00000 0.00001 0.00001 1.87134 A11 1.88569 0.00000 0.00003 0.00005 0.00007 1.88576 A12 1.97398 -0.00001 -0.00004 -0.00002 -0.00006 1.97392 A13 1.87860 0.00000 0.00005 -0.00003 0.00002 1.87862 A14 1.90929 0.00001 0.00001 -0.00001 0.00000 1.90930 A15 2.04320 -0.00001 -0.00004 -0.00003 -0.00007 2.04313 A16 1.85693 0.00000 -0.00003 0.00000 -0.00003 1.85691 A17 1.87043 0.00001 0.00006 0.00004 0.00011 1.87054 A18 1.89646 0.00000 -0.00006 0.00002 -0.00003 1.89642 A19 1.94489 0.00000 0.00008 -0.00006 0.00002 1.94492 A20 1.97239 0.00000 -0.00001 0.00004 0.00003 1.97241 A21 1.94467 0.00001 0.00000 -0.00003 -0.00002 1.94464 A22 1.92721 0.00000 0.00003 0.00002 0.00005 1.92727 A23 1.76394 0.00000 -0.00004 0.00001 -0.00003 1.76391 A24 1.89955 -0.00001 -0.00007 0.00002 -0.00006 1.89950 A25 1.91327 0.00000 0.00000 -0.00001 -0.00001 1.91326 A26 1.92504 0.00001 0.00001 0.00003 0.00004 1.92508 A27 1.93358 0.00000 -0.00001 0.00002 0.00001 1.93359 A28 1.89655 0.00000 -0.00001 -0.00002 -0.00002 1.89653 A29 1.89388 0.00000 0.00001 -0.00002 -0.00001 1.89387 A30 1.90084 0.00000 0.00000 0.00000 0.00000 1.90083 A31 1.89930 0.00003 0.00000 0.00002 0.00002 1.89933 A32 1.77599 0.00000 0.00001 0.00003 0.00004 1.77603 A33 1.96932 0.00003 0.00001 0.00008 0.00009 1.96941 D1 -1.16062 0.00000 0.00064 -0.00029 0.00035 -1.16027 D2 0.93814 0.00000 0.00062 -0.00028 0.00033 0.93847 D3 3.10637 -0.00001 0.00060 -0.00037 0.00024 3.10661 D4 3.01833 0.00001 0.00063 -0.00024 0.00039 3.01873 D5 -1.16610 0.00000 0.00060 -0.00023 0.00038 -1.16572 D6 1.00213 0.00000 0.00059 -0.00031 0.00028 1.00242 D7 0.92963 0.00000 0.00058 -0.00024 0.00034 0.92997 D8 3.02838 0.00000 0.00056 -0.00023 0.00032 3.02871 D9 -1.08657 -0.00001 0.00054 -0.00031 0.00023 -1.08634 D10 -1.09702 0.00000 0.00055 -0.00015 0.00040 -1.09662 D11 -3.10778 0.00000 0.00055 -0.00013 0.00042 -3.10735 D12 1.00927 0.00001 0.00065 -0.00013 0.00052 1.00979 D13 1.02283 0.00000 0.00050 -0.00011 0.00039 1.02322 D14 -0.98792 0.00000 0.00050 -0.00009 0.00041 -0.98752 D15 3.12912 0.00001 0.00060 -0.00009 0.00051 3.12963 D16 3.09966 0.00000 0.00051 -0.00006 0.00045 3.10011 D17 1.08890 0.00000 0.00051 -0.00004 0.00047 1.08937 D18 -1.07724 0.00001 0.00061 -0.00004 0.00057 -1.07667 D19 2.97597 0.00002 -0.00004 0.00025 0.00021 2.97617 D20 0.94327 0.00001 -0.00004 0.00017 0.00014 0.94341 D21 -1.12523 0.00001 -0.00003 0.00014 0.00011 -1.12512 D22 -0.84832 0.00000 0.00048 -0.00014 0.00034 -0.84798 D23 -3.03045 0.00000 0.00038 -0.00015 0.00023 -3.03022 D24 1.10744 0.00000 0.00048 -0.00018 0.00030 1.10775 D25 1.26226 0.00000 0.00057 -0.00016 0.00041 1.26268 D26 -0.91987 0.00000 0.00047 -0.00017 0.00030 -0.91956 D27 -3.06516 0.00000 0.00057 -0.00020 0.00037 -3.06478 D28 -3.02095 0.00000 0.00054 -0.00013 0.00042 -3.02053 D29 1.08010 0.00000 0.00044 -0.00014 0.00031 1.08041 D30 -1.06518 0.00001 0.00054 -0.00016 0.00038 -1.06480 D31 1.09895 0.00000 0.00015 -0.00014 0.00001 1.09896 D32 -0.98865 0.00000 0.00015 -0.00013 0.00002 -0.98863 D33 -3.09461 0.00000 0.00015 -0.00015 0.00000 -3.09461 D34 -1.09273 0.00000 0.00003 -0.00011 -0.00008 -1.09281 D35 3.10285 0.00000 0.00003 -0.00010 -0.00007 3.10278 D36 0.99690 0.00000 0.00003 -0.00012 -0.00009 0.99680 D37 -3.01408 0.00000 0.00010 -0.00014 -0.00004 -3.01412 D38 1.18150 0.00000 0.00010 -0.00012 -0.00003 1.18147 D39 -0.92446 0.00000 0.00010 -0.00015 -0.00005 -0.92451 D40 0.99356 0.00000 0.00029 0.00027 0.00056 0.99412 D41 3.06127 0.00000 0.00036 0.00020 0.00057 3.06184 D42 -1.19288 0.00000 0.00035 0.00023 0.00059 -1.19229 D43 1.76852 0.00002 0.00050 0.00037 0.00087 1.76938 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002234 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-3.391108D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.609639 -2.641086 -0.099810 2 6 0 -1.813082 -1.671136 -0.552937 3 1 0 -1.286264 -1.613088 -1.505118 4 1 0 -2.879612 -1.599302 -0.755451 5 6 0 -1.381630 -0.557670 0.384153 6 1 0 -2.014672 -0.568011 1.276783 7 6 0 0.069163 -0.658614 0.856854 8 1 0 0.166902 -1.583128 1.429872 9 1 0 0.281859 0.156080 1.548817 10 6 0 1.145252 -0.679320 -0.214799 11 1 0 0.912128 -1.398345 -0.999217 12 6 0 2.530984 -0.935121 0.342148 13 1 0 2.564422 -1.922720 0.800517 14 1 0 2.777417 -0.191290 1.098571 15 1 0 3.278515 -0.895470 -0.448398 16 8 0 -1.652035 0.638134 -0.333246 17 8 0 -1.487946 1.743838 0.541255 18 1 0 -0.614457 2.072089 0.282582 19 8 0 1.165442 0.573983 -0.978439 20 8 0 1.336068 1.618474 -0.227705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089732 0.000000 3 H 1.770944 1.089750 0.000000 4 H 1.768617 1.087960 1.760951 0.000000 5 C 2.151006 1.517924 2.166182 2.151196 0.000000 6 H 2.521249 2.146019 3.059696 2.437551 1.094367 7 C 2.768353 2.560383 2.885674 3.489942 1.529195 8 H 2.572022 2.803500 3.275172 3.749285 2.131441 9 H 3.757642 3.484949 3.862057 4.287880 2.152458 10 C 3.383958 3.138436 2.906736 4.163917 2.599745 11 H 2.951719 2.774950 2.266048 3.804878 2.807449 12 C 4.500045 4.495976 4.294579 5.560612 3.931002 13 H 4.330061 4.588865 4.498845 5.671256 4.196194 14 H 5.165644 5.098049 5.031322 6.117341 4.235835 15 H 5.202186 5.151403 4.740131 6.205819 4.745967 16 O 3.287792 2.325280 2.564190 2.586759 1.420468 17 O 4.433207 3.600696 3.936656 3.846396 2.309312 18 H 4.832248 4.018274 4.150629 4.437065 2.741259 19 O 4.337019 3.754093 3.327391 4.597320 3.102398 20 O 5.180483 4.565573 4.353321 5.329593 3.534948 6 7 8 9 10 6 H 0.000000 7 C 2.127656 0.000000 8 H 2.411050 1.092074 0.000000 9 H 2.423297 1.089853 1.747057 0.000000 10 C 3.496045 1.518827 2.116360 2.133936 0.000000 11 H 3.799446 2.168591 2.547543 3.050566 1.089337 12 C 4.655245 2.530205 2.681780 2.775849 1.515215 13 H 4.798976 2.797759 2.501903 3.176706 2.142651 14 H 4.810176 2.758886 2.976871 2.559530 2.151064 15 H 5.576855 3.472711 3.699042 3.751610 2.156873 16 O 2.044135 2.461792 3.369142 2.741256 3.094274 17 O 2.482557 2.880273 3.820584 2.582318 3.657464 18 H 3.149471 2.872954 3.909911 2.465324 3.303667 19 O 4.062426 2.467676 3.383810 2.709683 1.467761 20 O 4.274537 2.822490 3.790088 2.531004 2.305740 11 12 13 14 15 11 H 0.000000 12 C 2.152796 0.000000 13 H 2.498817 1.089299 0.000000 14 H 3.055650 1.089124 1.769761 0.000000 15 H 2.481144 1.088732 1.767756 1.772028 0.000000 16 O 3.341511 4.519838 5.061809 4.728434 5.164836 17 O 4.243432 4.834073 5.471065 4.716847 5.537555 18 H 4.002172 4.352087 5.131475 4.158549 4.949340 19 O 1.988637 2.426118 3.369771 2.738262 2.627796 20 O 3.142635 2.876353 3.886664 2.666785 3.184607 16 17 18 19 20 16 O 0.000000 17 O 1.419245 0.000000 18 H 1.874043 0.968320 0.000000 19 O 2.891119 3.273912 2.646230 0.000000 20 O 3.146580 2.929517 2.066569 1.297566 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.539134 -2.672112 -0.111982 2 6 0 -1.761505 -1.707400 -0.567393 3 1 0 -1.225396 -1.635925 -1.513456 4 1 0 -2.827098 -1.662144 -0.782147 5 6 0 -1.368771 -0.583806 0.374621 6 1 0 -2.011570 -0.610221 1.259917 7 6 0 0.078564 -0.648658 0.863960 8 1 0 0.192758 -1.570622 1.438040 9 1 0 0.262896 0.170876 1.558341 10 6 0 1.167073 -0.642166 -0.195258 11 1 0 0.960994 -1.366541 -0.982320 12 6 0 2.552269 -0.863477 0.377570 13 1 0 2.605079 -1.850077 0.836268 14 1 0 2.771354 -0.113964 1.136794 15 1 0 3.307610 -0.804935 -0.404333 16 8 0 -1.660680 0.605101 -0.345809 17 8 0 -1.534296 1.714283 0.530547 18 1 0 -0.666358 2.064312 0.281937 19 8 0 1.164746 0.611488 -0.958584 20 8 0 1.300614 1.659678 -0.205912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1356277 1.3348004 0.9830494 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 515.8482817253 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 = 515.8354786350 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000056 -0.000013 0.000243 Ang= -0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 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) = -497.866801689 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001124 -0.000000490 0.000000568 2 6 -0.000004429 -0.000000133 -0.000000951 3 1 -0.000000183 -0.000000540 0.000000512 4 1 -0.000000050 -0.000000241 0.000000021 5 6 0.000004083 -0.000003876 0.000002683 6 1 -0.000000384 0.000000799 -0.000002386 7 6 -0.000000609 -0.000003022 0.000001730 8 1 0.000000470 0.000000749 0.000002050 9 1 0.000002027 0.000001072 0.000000260 10 6 0.000008399 0.000000373 -0.000001469 11 1 0.000001934 0.000001403 0.000000227 12 6 -0.000004712 -0.000000104 -0.000001871 13 1 0.000000278 -0.000000883 0.000001242 14 1 -0.000000303 0.000000148 -0.000000146 15 1 -0.000000397 0.000000030 -0.000001033 16 8 -0.000003852 -0.000000248 -0.000005979 17 8 -0.000000171 0.000005370 0.000005224 18 1 0.000000148 -0.000000795 -0.000000725 19 8 -0.000001055 0.000008019 0.000004070 20 8 -0.000002319 -0.000007630 -0.000004027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008399 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008763 RMS 0.000001870 Search for a local minimum. Step number 12 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 11 12 DE= -2.97D-08 DEPred=-3.39D-08 R= 8.75D-01 Trust test= 8.75D-01 RLast= 2.42D-03 DXMaxT set to 1.06D-01 ITU= 0 0 0 1 1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00214 0.00401 0.00430 0.00440 0.01072 Eigenvalues --- 0.01782 0.02316 0.03877 0.04010 0.04546 Eigenvalues --- 0.04706 0.04891 0.05368 0.05585 0.05631 Eigenvalues --- 0.05654 0.05779 0.07755 0.08202 0.09050 Eigenvalues --- 0.12686 0.15117 0.15964 0.16001 0.16003 Eigenvalues --- 0.16069 0.16111 0.17433 0.18096 0.19819 Eigenvalues --- 0.20363 0.24230 0.24771 0.27476 0.28308 Eigenvalues --- 0.29316 0.29805 0.31329 0.32625 0.33840 Eigenvalues --- 0.33939 0.34110 0.34176 0.34246 0.34257 Eigenvalues --- 0.34308 0.34325 0.34495 0.35086 0.37138 Eigenvalues --- 0.40270 0.42603 0.51299 0.56557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.64086597D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.90992 0.05147 0.02394 0.00565 0.00903 Iteration 1 RMS(Cart)= 0.00007242 RMS(Int)= 0.00000000 Iteration 2 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 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R3 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R4 2.86846 0.00000 0.00000 0.00001 0.00000 2.86847 R5 2.06805 0.00000 0.00000 -0.00001 -0.00001 2.06805 R6 2.88976 0.00000 0.00001 0.00000 0.00001 2.88977 R7 2.68430 0.00001 0.00000 0.00002 0.00002 2.68431 R8 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R9 2.05952 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.87017 0.00000 0.00000 0.00001 0.00001 2.87017 R11 2.05855 0.00000 0.00000 0.00000 0.00000 2.05854 R12 2.86334 0.00000 0.00000 -0.00002 -0.00002 2.86332 R13 2.77367 0.00000 0.00001 -0.00001 0.00001 2.77367 R14 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R15 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R16 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R17 2.68198 0.00001 -0.00001 0.00003 0.00002 2.68200 R18 1.82986 0.00000 0.00000 0.00000 0.00000 1.82986 R19 2.45204 -0.00001 0.00000 -0.00001 -0.00001 2.45203 A1 1.89704 0.00000 0.00000 -0.00001 -0.00001 1.89703 A2 1.89566 0.00000 0.00000 0.00001 0.00001 1.89567 A3 1.92106 0.00000 -0.00001 0.00000 -0.00001 1.92105 A4 1.88362 0.00000 0.00000 0.00001 0.00000 1.88362 A5 1.94221 0.00000 0.00002 -0.00001 0.00001 1.94222 A6 1.92316 0.00000 0.00000 0.00001 0.00000 1.92317 A7 1.90943 0.00000 -0.00001 -0.00001 -0.00002 1.90941 A8 1.99553 0.00000 0.00001 0.00001 0.00001 1.99554 A9 1.82516 0.00000 0.00001 0.00000 0.00001 1.82517 A10 1.87134 0.00000 0.00000 0.00000 0.00000 1.87134 A11 1.88576 0.00000 0.00000 -0.00002 -0.00002 1.88574 A12 1.97392 0.00000 0.00000 0.00002 0.00001 1.97393 A13 1.87862 0.00000 0.00001 0.00001 0.00001 1.87864 A14 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A15 2.04313 0.00000 0.00001 0.00000 0.00000 2.04314 A16 1.85691 0.00000 -0.00001 -0.00001 -0.00001 1.85689 A17 1.87054 0.00000 0.00000 0.00002 0.00002 1.87056 A18 1.89642 0.00000 -0.00001 -0.00002 -0.00003 1.89639 A19 1.94492 0.00000 0.00001 0.00001 0.00002 1.94494 A20 1.97241 0.00000 0.00000 -0.00001 -0.00001 1.97241 A21 1.94464 0.00000 0.00000 -0.00002 -0.00002 1.94463 A22 1.92727 0.00000 0.00000 0.00000 0.00000 1.92726 A23 1.76391 0.00000 0.00000 0.00000 0.00000 1.76391 A24 1.89950 0.00000 0.00000 0.00001 0.00001 1.89951 A25 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A26 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A27 1.93359 0.00000 0.00000 -0.00001 0.00000 1.93358 A28 1.89653 0.00000 0.00000 0.00000 0.00000 1.89652 A29 1.89387 0.00000 0.00000 0.00000 0.00000 1.89388 A30 1.90083 0.00000 0.00000 0.00001 0.00000 1.90084 A31 1.89933 0.00000 0.00000 0.00000 0.00000 1.89933 A32 1.77603 0.00000 0.00000 -0.00001 -0.00001 1.77602 A33 1.96941 0.00000 0.00000 -0.00001 -0.00001 1.96940 D1 -1.16027 0.00000 0.00008 -0.00006 0.00002 -1.16025 D2 0.93847 0.00000 0.00008 -0.00006 0.00002 0.93849 D3 3.10661 0.00000 0.00009 -0.00004 0.00005 3.10666 D4 3.01873 0.00000 0.00008 -0.00004 0.00003 3.01876 D5 -1.16572 0.00000 0.00007 -0.00004 0.00003 -1.16569 D6 1.00242 0.00000 0.00008 -0.00002 0.00006 1.00248 D7 0.92997 0.00000 0.00007 -0.00005 0.00002 0.92999 D8 3.02871 0.00000 0.00007 -0.00005 0.00002 3.02873 D9 -1.08634 0.00000 0.00008 -0.00002 0.00005 -1.08629 D10 -1.09662 0.00000 0.00003 0.00001 0.00004 -1.09657 D11 -3.10735 0.00000 0.00003 0.00002 0.00005 -3.10730 D12 1.00979 0.00000 0.00004 0.00004 0.00008 1.00987 D13 1.02322 0.00000 0.00002 0.00001 0.00003 1.02325 D14 -0.98752 0.00000 0.00002 0.00001 0.00004 -0.98748 D15 3.12963 0.00000 0.00003 0.00004 0.00007 3.12970 D16 3.10011 0.00000 0.00001 0.00000 0.00001 3.10012 D17 1.08937 0.00000 0.00002 0.00000 0.00002 1.08939 D18 -1.07667 0.00000 0.00003 0.00003 0.00005 -1.07662 D19 2.97617 0.00000 -0.00004 -0.00002 -0.00006 2.97612 D20 0.94341 0.00000 -0.00003 0.00000 -0.00003 0.94338 D21 -1.12512 0.00000 -0.00003 0.00000 -0.00003 -1.12515 D22 -0.84798 0.00000 0.00005 0.00000 0.00006 -0.84792 D23 -3.03022 0.00000 0.00004 0.00001 0.00005 -3.03017 D24 1.10775 0.00000 0.00005 0.00000 0.00005 1.10780 D25 1.26268 0.00000 0.00007 0.00002 0.00009 1.26277 D26 -0.91956 0.00000 0.00006 0.00003 0.00009 -0.91948 D27 -3.06478 0.00000 0.00007 0.00002 0.00009 -3.06469 D28 -3.02053 0.00000 0.00006 0.00002 0.00008 -3.02045 D29 1.08041 0.00000 0.00005 0.00002 0.00007 1.08048 D30 -1.06480 0.00000 0.00006 0.00002 0.00008 -1.06473 D31 1.09896 0.00000 0.00003 -0.00006 -0.00003 1.09893 D32 -0.98863 0.00000 0.00003 -0.00005 -0.00003 -0.98866 D33 -3.09461 0.00000 0.00003 -0.00006 -0.00003 -3.09464 D34 -1.09281 0.00000 0.00001 -0.00006 -0.00005 -1.09286 D35 3.10278 0.00000 0.00001 -0.00006 -0.00005 3.10274 D36 0.99680 0.00000 0.00001 -0.00006 -0.00005 0.99675 D37 -3.01412 0.00000 0.00002 -0.00007 -0.00005 -3.01418 D38 1.18147 0.00000 0.00002 -0.00007 -0.00005 1.18143 D39 -0.92451 0.00000 0.00002 -0.00007 -0.00005 -0.92456 D40 0.99412 0.00000 -0.00004 -0.00001 -0.00005 0.99407 D41 3.06184 0.00000 -0.00003 0.00000 -0.00003 3.06180 D42 -1.19229 0.00000 -0.00003 0.00000 -0.00004 -1.19233 D43 1.76938 0.00000 -0.00001 0.00001 0.00000 1.76938 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000333 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-9.267814D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5292 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4205 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0899 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5188 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0893 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5152 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4678 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4192 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2976 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6922 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6135 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0687 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.9236 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2804 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1892 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4021 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3354 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5739 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2199 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0461 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.0972 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6371 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.3946 -DE/DX = 0.0 ! ! A15 A(5,7,10) 117.0629 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.3929 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.1738 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.657 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.4355 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.0109 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.4199 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4242 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.0646 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.8331 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.6215 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.2989 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7865 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6631 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.511 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9096 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8235 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7588 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.8388 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.4784 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.7703 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 177.9955 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 172.9603 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.7909 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 57.4343 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.2834 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.5322 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -62.2426 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -62.8315 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -178.0382 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 57.8567 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 58.6263 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -56.5805 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 179.3145 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 177.6231 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 62.4164 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -61.6887 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.5222 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.0536 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -64.4647 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -48.5857 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -173.6189 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 63.4692 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 72.3461 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -52.6872 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -175.5991 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -173.0637 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 61.9031 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -61.0088 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.9658 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.6442 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.3081 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.6135 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.7764 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.1126 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -172.6965 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 67.6934 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -52.9704 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 56.959 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 175.4303 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -68.3134 -DE/DX = 0.0 ! ! D43 D(5,16,17,18) 101.3783 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.609639 -2.641086 -0.099810 2 6 0 -1.813082 -1.671136 -0.552937 3 1 0 -1.286264 -1.613088 -1.505118 4 1 0 -2.879612 -1.599302 -0.755451 5 6 0 -1.381630 -0.557670 0.384153 6 1 0 -2.014672 -0.568011 1.276783 7 6 0 0.069163 -0.658614 0.856854 8 1 0 0.166902 -1.583128 1.429872 9 1 0 0.281859 0.156080 1.548817 10 6 0 1.145252 -0.679320 -0.214799 11 1 0 0.912128 -1.398345 -0.999217 12 6 0 2.530984 -0.935121 0.342148 13 1 0 2.564422 -1.922720 0.800517 14 1 0 2.777417 -0.191290 1.098571 15 1 0 3.278515 -0.895470 -0.448398 16 8 0 -1.652035 0.638134 -0.333246 17 8 0 -1.487946 1.743838 0.541255 18 1 0 -0.614457 2.072089 0.282582 19 8 0 1.165442 0.573983 -0.978439 20 8 0 1.336068 1.618474 -0.227705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089732 0.000000 3 H 1.770944 1.089750 0.000000 4 H 1.768617 1.087960 1.760951 0.000000 5 C 2.151006 1.517924 2.166182 2.151196 0.000000 6 H 2.521249 2.146019 3.059696 2.437551 1.094367 7 C 2.768353 2.560383 2.885674 3.489942 1.529195 8 H 2.572022 2.803500 3.275172 3.749285 2.131441 9 H 3.757642 3.484949 3.862057 4.287880 2.152458 10 C 3.383958 3.138436 2.906736 4.163917 2.599745 11 H 2.951719 2.774950 2.266048 3.804878 2.807449 12 C 4.500045 4.495976 4.294579 5.560612 3.931002 13 H 4.330061 4.588865 4.498845 5.671256 4.196194 14 H 5.165644 5.098049 5.031322 6.117341 4.235835 15 H 5.202186 5.151403 4.740131 6.205819 4.745967 16 O 3.287792 2.325280 2.564190 2.586759 1.420468 17 O 4.433207 3.600696 3.936656 3.846396 2.309312 18 H 4.832248 4.018274 4.150629 4.437065 2.741259 19 O 4.337019 3.754093 3.327391 4.597320 3.102398 20 O 5.180483 4.565573 4.353321 5.329593 3.534948 6 7 8 9 10 6 H 0.000000 7 C 2.127656 0.000000 8 H 2.411050 1.092074 0.000000 9 H 2.423297 1.089853 1.747057 0.000000 10 C 3.496045 1.518827 2.116360 2.133936 0.000000 11 H 3.799446 2.168591 2.547543 3.050566 1.089337 12 C 4.655245 2.530205 2.681780 2.775849 1.515215 13 H 4.798976 2.797759 2.501903 3.176706 2.142651 14 H 4.810176 2.758886 2.976871 2.559530 2.151064 15 H 5.576855 3.472711 3.699042 3.751610 2.156873 16 O 2.044135 2.461792 3.369142 2.741256 3.094274 17 O 2.482557 2.880273 3.820584 2.582318 3.657464 18 H 3.149471 2.872954 3.909911 2.465324 3.303667 19 O 4.062426 2.467676 3.383810 2.709683 1.467761 20 O 4.274537 2.822490 3.790088 2.531004 2.305740 11 12 13 14 15 11 H 0.000000 12 C 2.152796 0.000000 13 H 2.498817 1.089299 0.000000 14 H 3.055650 1.089124 1.769761 0.000000 15 H 2.481144 1.088732 1.767756 1.772028 0.000000 16 O 3.341511 4.519838 5.061809 4.728434 5.164836 17 O 4.243432 4.834073 5.471065 4.716847 5.537555 18 H 4.002172 4.352087 5.131475 4.158549 4.949340 19 O 1.988637 2.426118 3.369771 2.738262 2.627796 20 O 3.142635 2.876353 3.886664 2.666785 3.184607 16 17 18 19 20 16 O 0.000000 17 O 1.419245 0.000000 18 H 1.874043 0.968320 0.000000 19 O 2.891119 3.273912 2.646230 0.000000 20 O 3.146580 2.929517 2.066569 1.297566 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.539134 -2.672112 -0.111982 2 6 0 -1.761505 -1.707400 -0.567393 3 1 0 -1.225396 -1.635925 -1.513456 4 1 0 -2.827098 -1.662144 -0.782147 5 6 0 -1.368771 -0.583806 0.374621 6 1 0 -2.011570 -0.610221 1.259917 7 6 0 0.078564 -0.648658 0.863960 8 1 0 0.192758 -1.570622 1.438040 9 1 0 0.262896 0.170876 1.558341 10 6 0 1.167073 -0.642166 -0.195258 11 1 0 0.960994 -1.366541 -0.982320 12 6 0 2.552269 -0.863477 0.377570 13 1 0 2.605079 -1.850077 0.836268 14 1 0 2.771354 -0.113964 1.136794 15 1 0 3.307610 -0.804935 -0.404333 16 8 0 -1.660680 0.605101 -0.345809 17 8 0 -1.534296 1.714283 0.530547 18 1 0 -0.666358 2.064312 0.281937 19 8 0 1.164746 0.611488 -0.958584 20 8 0 1.300614 1.659678 -0.205912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1356277 1.3348004 0.9830494 ********************************************************************** 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 -- -19.38419 -19.32965 -19.30900 -19.30043 -10.36739 Alpha occ. eigenvalues -- -10.34958 -10.30193 -10.29770 -10.28874 -1.31889 Alpha occ. eigenvalues -- -1.23282 -1.02006 -0.99540 -0.89959 -0.85589 Alpha occ. eigenvalues -- -0.80842 -0.72714 -0.68451 -0.64296 -0.62907 Alpha occ. eigenvalues -- -0.60511 -0.59492 -0.56750 -0.55625 -0.54182 Alpha occ. eigenvalues -- -0.51962 -0.49964 -0.48950 -0.48241 -0.47487 Alpha occ. eigenvalues -- -0.46653 -0.43994 -0.43129 -0.38723 -0.37624 Alpha occ. eigenvalues -- -0.37502 -0.34782 Alpha virt. eigenvalues -- 0.02498 0.03434 0.03496 0.04405 0.05233 Alpha virt. eigenvalues -- 0.05444 0.05927 0.06231 0.06918 0.07859 Alpha virt. eigenvalues -- 0.08183 0.10161 0.10419 0.10724 0.10983 Alpha virt. eigenvalues -- 0.11438 0.11779 0.12200 0.12368 0.13173 Alpha virt. eigenvalues -- 0.13718 0.13890 0.14319 0.14856 0.15254 Alpha virt. eigenvalues -- 0.15404 0.15747 0.16316 0.17298 0.17586 Alpha virt. eigenvalues -- 0.17913 0.18898 0.19659 0.20205 0.20703 Alpha virt. eigenvalues -- 0.20956 0.21837 0.22217 0.22598 0.23327 Alpha virt. eigenvalues -- 0.23625 0.23975 0.24790 0.25050 0.25279 Alpha virt. eigenvalues -- 0.26161 0.26441 0.27352 0.27550 0.28385 Alpha virt. eigenvalues -- 0.28646 0.29016 0.29352 0.29730 0.30261 Alpha virt. eigenvalues -- 0.31042 0.31187 0.31719 0.32524 0.32674 Alpha virt. eigenvalues -- 0.33436 0.33637 0.33986 0.35380 0.35543 Alpha virt. eigenvalues -- 0.35918 0.36255 0.37089 0.37099 0.38116 Alpha virt. eigenvalues -- 0.38202 0.39028 0.39217 0.39687 0.40205 Alpha virt. eigenvalues -- 0.40877 0.41045 0.41621 0.42090 0.42481 Alpha virt. eigenvalues -- 0.42683 0.43676 0.44149 0.44614 0.44920 Alpha virt. eigenvalues -- 0.45412 0.45847 0.46088 0.46683 0.47184 Alpha virt. eigenvalues -- 0.48072 0.48742 0.49435 0.49934 0.50458 Alpha virt. eigenvalues -- 0.51300 0.51629 0.52051 0.52299 0.52682 Alpha virt. eigenvalues -- 0.53526 0.53554 0.54101 0.55398 0.55682 Alpha virt. eigenvalues -- 0.55894 0.56644 0.57348 0.57550 0.57993 Alpha virt. eigenvalues -- 0.58813 0.59100 0.60501 0.60648 0.61711 Alpha virt. eigenvalues -- 0.62180 0.62728 0.63324 0.64615 0.65077 Alpha virt. eigenvalues -- 0.65502 0.66609 0.67264 0.68326 0.68649 Alpha virt. eigenvalues -- 0.69782 0.70845 0.71632 0.73026 0.73546 Alpha virt. eigenvalues -- 0.74060 0.74613 0.75199 0.75895 0.76317 Alpha virt. eigenvalues -- 0.76815 0.77449 0.77987 0.79423 0.80054 Alpha virt. eigenvalues -- 0.80901 0.81661 0.82503 0.83094 0.83472 Alpha virt. eigenvalues -- 0.83624 0.84406 0.84738 0.85271 0.86019 Alpha virt. eigenvalues -- 0.86247 0.87128 0.88365 0.88938 0.89586 Alpha virt. eigenvalues -- 0.89997 0.90597 0.91175 0.91610 0.92457 Alpha virt. eigenvalues -- 0.93067 0.94006 0.94198 0.94837 0.95774 Alpha virt. eigenvalues -- 0.95909 0.96729 0.98031 0.98612 0.99155 Alpha virt. eigenvalues -- 0.99784 1.00240 1.00806 1.01378 1.01823 Alpha virt. eigenvalues -- 1.02942 1.03604 1.03855 1.04263 1.05004 Alpha virt. eigenvalues -- 1.06059 1.06751 1.07235 1.08339 1.09737 Alpha virt. eigenvalues -- 1.09871 1.10118 1.10898 1.11991 1.12195 Alpha virt. eigenvalues -- 1.12802 1.13845 1.14766 1.15076 1.15459 Alpha virt. eigenvalues -- 1.16681 1.17104 1.17173 1.17495 1.18741 Alpha virt. eigenvalues -- 1.19533 1.19834 1.20891 1.21369 1.22015 Alpha virt. eigenvalues -- 1.23077 1.23683 1.23946 1.24860 1.26200 Alpha virt. eigenvalues -- 1.27256 1.27803 1.29456 1.30032 1.30136 Alpha virt. eigenvalues -- 1.31684 1.32180 1.32728 1.33422 1.34513 Alpha virt. eigenvalues -- 1.35526 1.35758 1.36987 1.37476 1.38685 Alpha virt. eigenvalues -- 1.40235 1.40840 1.41294 1.43490 1.44042 Alpha virt. eigenvalues -- 1.44930 1.45167 1.45405 1.46239 1.46700 Alpha virt. eigenvalues -- 1.47828 1.48544 1.48702 1.49529 1.50429 Alpha virt. eigenvalues -- 1.52408 1.52643 1.53208 1.54449 1.55284 Alpha virt. eigenvalues -- 1.55748 1.56545 1.57055 1.57649 1.58145 Alpha virt. eigenvalues -- 1.58339 1.59372 1.60622 1.60885 1.62056 Alpha virt. eigenvalues -- 1.62405 1.62953 1.63386 1.64306 1.64736 Alpha virt. eigenvalues -- 1.65495 1.66019 1.67218 1.69575 1.70025 Alpha virt. eigenvalues -- 1.71141 1.71614 1.72068 1.73354 1.74164 Alpha virt. eigenvalues -- 1.75066 1.75589 1.75695 1.76989 1.77750 Alpha virt. eigenvalues -- 1.79220 1.80052 1.80785 1.81308 1.82044 Alpha virt. eigenvalues -- 1.82282 1.83883 1.84111 1.85113 1.86101 Alpha virt. eigenvalues -- 1.86812 1.87438 1.87938 1.88896 1.90282 Alpha virt. eigenvalues -- 1.91652 1.92103 1.93283 1.95355 1.96078 Alpha virt. eigenvalues -- 1.96878 1.98517 1.99479 1.99811 2.02021 Alpha virt. eigenvalues -- 2.02704 2.03569 2.04328 2.04953 2.05952 Alpha virt. eigenvalues -- 2.06345 2.07784 2.08849 2.10478 2.10807 Alpha virt. eigenvalues -- 2.12005 2.12447 2.13461 2.14415 2.16130 Alpha virt. eigenvalues -- 2.17343 2.18002 2.18398 2.20026 2.20231 Alpha virt. eigenvalues -- 2.21483 2.23305 2.23840 2.25009 2.25970 Alpha virt. eigenvalues -- 2.26574 2.28466 2.29629 2.30986 2.31185 Alpha virt. eigenvalues -- 2.32651 2.33378 2.33755 2.37106 2.38011 Alpha virt. eigenvalues -- 2.38836 2.40568 2.41252 2.42495 2.44278 Alpha virt. eigenvalues -- 2.45836 2.47393 2.49165 2.51140 2.53785 Alpha virt. eigenvalues -- 2.54591 2.55361 2.55825 2.56948 2.57541 Alpha virt. eigenvalues -- 2.59975 2.62192 2.63708 2.64950 2.66520 Alpha virt. eigenvalues -- 2.67739 2.70805 2.71499 2.71850 2.73817 Alpha virt. eigenvalues -- 2.75381 2.77635 2.80462 2.81987 2.82136 Alpha virt. eigenvalues -- 2.83494 2.86474 2.88062 2.88762 2.91833 Alpha virt. eigenvalues -- 2.93996 2.95032 2.96758 2.98971 3.02246 Alpha virt. eigenvalues -- 3.03271 3.04381 3.06202 3.08401 3.09850 Alpha virt. eigenvalues -- 3.13052 3.14391 3.17004 3.20874 3.21493 Alpha virt. eigenvalues -- 3.22411 3.23757 3.26508 3.27351 3.28019 Alpha virt. eigenvalues -- 3.29314 3.30116 3.32201 3.34685 3.35904 Alpha virt. eigenvalues -- 3.36661 3.37577 3.40021 3.42965 3.43402 Alpha virt. eigenvalues -- 3.43858 3.45172 3.47567 3.49163 3.49679 Alpha virt. eigenvalues -- 3.50896 3.52119 3.52675 3.54544 3.55637 Alpha virt. eigenvalues -- 3.56589 3.57947 3.59069 3.59785 3.61520 Alpha virt. eigenvalues -- 3.63582 3.64160 3.65640 3.67015 3.68022 Alpha virt. eigenvalues -- 3.69135 3.71119 3.72288 3.74071 3.74550 Alpha virt. eigenvalues -- 3.75434 3.76856 3.79355 3.79994 3.80603 Alpha virt. eigenvalues -- 3.81870 3.82584 3.85088 3.86832 3.88639 Alpha virt. eigenvalues -- 3.89344 3.90878 3.92016 3.93274 3.94218 Alpha virt. eigenvalues -- 3.95066 3.96332 3.97590 3.99294 4.01380 Alpha virt. eigenvalues -- 4.01551 4.03151 4.03791 4.05015 4.05801 Alpha virt. eigenvalues -- 4.06854 4.09179 4.09983 4.10325 4.12121 Alpha virt. eigenvalues -- 4.14241 4.14634 4.15574 4.16976 4.18458 Alpha virt. eigenvalues -- 4.20338 4.21556 4.22998 4.25110 4.26574 Alpha virt. eigenvalues -- 4.28088 4.30744 4.32351 4.33959 4.36025 Alpha virt. eigenvalues -- 4.36124 4.40782 4.41767 4.43004 4.43543 Alpha virt. eigenvalues -- 4.44684 4.47624 4.48077 4.49114 4.51275 Alpha virt. eigenvalues -- 4.52087 4.53532 4.54769 4.56633 4.57457 Alpha virt. eigenvalues -- 4.59204 4.60155 4.61041 4.63416 4.64076 Alpha virt. eigenvalues -- 4.66515 4.66960 4.67873 4.70434 4.71446 Alpha virt. eigenvalues -- 4.73316 4.77163 4.78510 4.78860 4.81453 Alpha virt. eigenvalues -- 4.82926 4.84541 4.86674 4.88563 4.90021 Alpha virt. eigenvalues -- 4.90992 4.92520 4.94809 4.98693 4.99003 Alpha virt. eigenvalues -- 5.00485 5.01190 5.01963 5.03490 5.04729 Alpha virt. eigenvalues -- 5.06520 5.06931 5.09525 5.12198 5.13237 Alpha virt. eigenvalues -- 5.15185 5.15942 5.17095 5.19351 5.20359 Alpha virt. eigenvalues -- 5.21580 5.23879 5.25186 5.26428 5.27487 Alpha virt. eigenvalues -- 5.30453 5.31244 5.31978 5.34516 5.35322 Alpha virt. eigenvalues -- 5.36507 5.39909 5.41939 5.44387 5.48115 Alpha virt. eigenvalues -- 5.49798 5.53043 5.55519 5.56110 5.58733 Alpha virt. eigenvalues -- 5.60980 5.64322 5.65745 5.67458 5.71168 Alpha virt. eigenvalues -- 5.72413 5.82191 5.85426 5.85706 5.87679 Alpha virt. eigenvalues -- 5.89545 5.91579 5.92969 5.97171 5.98353 Alpha virt. eigenvalues -- 5.99093 6.03602 6.04657 6.08666 6.10757 Alpha virt. eigenvalues -- 6.18830 6.21002 6.26963 6.28374 6.32729 Alpha virt. eigenvalues -- 6.33859 6.39817 6.40840 6.43077 6.43424 Alpha virt. eigenvalues -- 6.48754 6.49769 6.51546 6.56450 6.57398 Alpha virt. eigenvalues -- 6.59421 6.60580 6.64029 6.65072 6.65974 Alpha virt. eigenvalues -- 6.69857 6.73319 6.76242 6.76927 6.77792 Alpha virt. eigenvalues -- 6.82331 6.85992 6.88221 6.92540 6.95980 Alpha virt. eigenvalues -- 6.97943 7.00260 7.00659 7.02845 7.03577 Alpha virt. eigenvalues -- 7.06871 7.12028 7.13875 7.18070 7.20058 Alpha virt. eigenvalues -- 7.21347 7.25269 7.30999 7.34959 7.38352 Alpha virt. eigenvalues -- 7.42666 7.46844 7.48732 7.63923 7.78094 Alpha virt. eigenvalues -- 7.78575 7.83768 7.98793 8.26652 8.35568 Alpha virt. eigenvalues -- 8.42064 13.80361 15.14967 15.51827 15.62225 Alpha virt. eigenvalues -- 17.40162 17.53080 17.74083 18.17799 19.24222 Beta occ. eigenvalues -- -19.37429 -19.31403 -19.30883 -19.30006 -10.36774 Beta occ. eigenvalues -- -10.34959 -10.30174 -10.29741 -10.28874 -1.29032 Beta occ. eigenvalues -- -1.23212 -1.01771 -0.97166 -0.88863 -0.85106 Beta occ. eigenvalues -- -0.80763 -0.72129 -0.67916 -0.63463 -0.62398 Beta occ. eigenvalues -- -0.59220 -0.56540 -0.55699 -0.54549 -0.53775 Beta occ. eigenvalues -- -0.51384 -0.49468 -0.48420 -0.47372 -0.47053 Beta occ. eigenvalues -- -0.45945 -0.43426 -0.42968 -0.37928 -0.35774 Beta occ. eigenvalues -- -0.35475 Beta virt. eigenvalues -- -0.04668 0.02506 0.03453 0.03504 0.04424 Beta virt. eigenvalues -- 0.05256 0.05447 0.05952 0.06261 0.06907 Beta virt. eigenvalues -- 0.07892 0.08199 0.10217 0.10452 0.10732 Beta virt. eigenvalues -- 0.11034 0.11436 0.11841 0.12226 0.12435 Beta virt. eigenvalues -- 0.13242 0.13776 0.13916 0.14338 0.14945 Beta virt. eigenvalues -- 0.15357 0.15441 0.15815 0.16364 0.17498 Beta virt. eigenvalues -- 0.17645 0.17982 0.19136 0.19755 0.20251 Beta virt. eigenvalues -- 0.20804 0.20951 0.22033 0.22264 0.22715 Beta virt. eigenvalues -- 0.23355 0.23712 0.24411 0.24826 0.25120 Beta virt. eigenvalues -- 0.25407 0.26201 0.26684 0.27464 0.27878 Beta virt. eigenvalues -- 0.28426 0.28831 0.29052 0.29387 0.29786 Beta virt. eigenvalues -- 0.30408 0.31095 0.31263 0.31909 0.32654 Beta virt. eigenvalues -- 0.32695 0.33461 0.33675 0.34031 0.35390 Beta virt. eigenvalues -- 0.35591 0.35935 0.36268 0.37112 0.37130 Beta virt. eigenvalues -- 0.38202 0.38233 0.39049 0.39293 0.39747 Beta virt. eigenvalues -- 0.40230 0.40929 0.41075 0.41660 0.42122 Beta virt. eigenvalues -- 0.42517 0.42704 0.43678 0.44192 0.44649 Beta virt. eigenvalues -- 0.44945 0.45450 0.45911 0.46105 0.46747 Beta virt. eigenvalues -- 0.47218 0.48126 0.48816 0.49447 0.49943 Beta virt. eigenvalues -- 0.50521 0.51329 0.51693 0.52093 0.52332 Beta virt. eigenvalues -- 0.52721 0.53538 0.53587 0.54122 0.55437 Beta virt. eigenvalues -- 0.55729 0.55929 0.56706 0.57373 0.57567 Beta virt. eigenvalues -- 0.58006 0.58881 0.59234 0.60558 0.60687 Beta virt. eigenvalues -- 0.61768 0.62217 0.62748 0.63335 0.64769 Beta virt. eigenvalues -- 0.65099 0.65598 0.66660 0.67310 0.68374 Beta virt. eigenvalues -- 0.68725 0.69819 0.70885 0.71685 0.73099 Beta virt. eigenvalues -- 0.73567 0.74099 0.74645 0.75277 0.75944 Beta virt. eigenvalues -- 0.76376 0.76898 0.77539 0.78029 0.79467 Beta virt. eigenvalues -- 0.80090 0.80929 0.81685 0.82534 0.83118 Beta virt. eigenvalues -- 0.83512 0.83681 0.84540 0.84784 0.85356 Beta virt. eigenvalues -- 0.86076 0.86350 0.87174 0.88477 0.89009 Beta virt. eigenvalues -- 0.89684 0.90126 0.90655 0.91302 0.91712 Beta virt. eigenvalues -- 0.92468 0.93152 0.94059 0.94266 0.95058 Beta virt. eigenvalues -- 0.95845 0.95985 0.96760 0.98079 0.98713 Beta virt. eigenvalues -- 0.99225 1.00086 1.00281 1.00893 1.01402 Beta virt. eigenvalues -- 1.01903 1.03059 1.03773 1.03916 1.04336 Beta virt. eigenvalues -- 1.05246 1.06119 1.06777 1.07287 1.08483 Beta virt. eigenvalues -- 1.09778 1.09938 1.10201 1.11000 1.12022 Beta virt. eigenvalues -- 1.12212 1.12863 1.13913 1.14818 1.15105 Beta virt. eigenvalues -- 1.15572 1.16709 1.17130 1.17215 1.17584 Beta virt. eigenvalues -- 1.18768 1.19565 1.19888 1.20966 1.21497 Beta virt. eigenvalues -- 1.22074 1.23082 1.23725 1.24003 1.24932 Beta virt. eigenvalues -- 1.26246 1.27351 1.27898 1.29531 1.30039 Beta virt. eigenvalues -- 1.30154 1.31714 1.32302 1.32891 1.33519 Beta virt. eigenvalues -- 1.34596 1.35650 1.35874 1.37044 1.37502 Beta virt. eigenvalues -- 1.38763 1.40301 1.40905 1.41405 1.43537 Beta virt. eigenvalues -- 1.44125 1.44968 1.45309 1.45616 1.46347 Beta virt. eigenvalues -- 1.46837 1.47935 1.48669 1.48727 1.49646 Beta virt. eigenvalues -- 1.50547 1.52466 1.52681 1.53273 1.54514 Beta virt. eigenvalues -- 1.55334 1.55790 1.56632 1.57108 1.57682 Beta virt. eigenvalues -- 1.58210 1.58393 1.59412 1.60658 1.60927 Beta virt. eigenvalues -- 1.62127 1.62529 1.63012 1.63456 1.64410 Beta virt. eigenvalues -- 1.64777 1.65567 1.66082 1.67279 1.69635 Beta virt. eigenvalues -- 1.70083 1.71223 1.71711 1.72138 1.73433 Beta virt. eigenvalues -- 1.74298 1.75108 1.75662 1.75737 1.77058 Beta virt. eigenvalues -- 1.77807 1.79261 1.80144 1.80881 1.81452 Beta virt. eigenvalues -- 1.82149 1.82372 1.84047 1.84198 1.85286 Beta virt. eigenvalues -- 1.86216 1.86989 1.87640 1.88040 1.89003 Beta virt. eigenvalues -- 1.90430 1.91734 1.92265 1.93366 1.95424 Beta virt. eigenvalues -- 1.96171 1.97127 1.98622 1.99764 1.99950 Beta virt. eigenvalues -- 2.02096 2.02813 2.03666 2.04521 2.05134 Beta virt. eigenvalues -- 2.06097 2.06536 2.07939 2.09046 2.10625 Beta virt. eigenvalues -- 2.11003 2.12089 2.12654 2.13558 2.14711 Beta virt. eigenvalues -- 2.16302 2.17608 2.18234 2.18535 2.20244 Beta virt. eigenvalues -- 2.20618 2.22055 2.23528 2.24195 2.25285 Beta virt. eigenvalues -- 2.26449 2.26623 2.29012 2.29788 2.31152 Beta virt. eigenvalues -- 2.31402 2.32914 2.33695 2.34219 2.37350 Beta virt. eigenvalues -- 2.38256 2.39254 2.40734 2.41583 2.42691 Beta virt. eigenvalues -- 2.44691 2.46114 2.47675 2.49262 2.51599 Beta virt. eigenvalues -- 2.54017 2.54808 2.55736 2.55953 2.57175 Beta virt. eigenvalues -- 2.57886 2.60405 2.62517 2.64016 2.65287 Beta virt. eigenvalues -- 2.66829 2.67998 2.71169 2.71585 2.72390 Beta virt. eigenvalues -- 2.74480 2.75728 2.77849 2.80670 2.82183 Beta virt. eigenvalues -- 2.82400 2.83703 2.86788 2.88369 2.88989 Beta virt. eigenvalues -- 2.92061 2.94303 2.95428 2.97032 2.99313 Beta virt. eigenvalues -- 3.02473 3.03518 3.04476 3.06477 3.08714 Beta virt. eigenvalues -- 3.10194 3.13301 3.14436 3.17165 3.20991 Beta virt. eigenvalues -- 3.21568 3.22598 3.23809 3.26645 3.27724 Beta virt. eigenvalues -- 3.28388 3.29804 3.30299 3.32257 3.34852 Beta virt. eigenvalues -- 3.36192 3.36756 3.37765 3.40199 3.43039 Beta virt. eigenvalues -- 3.43682 3.43895 3.45350 3.47801 3.49334 Beta virt. eigenvalues -- 3.49789 3.51023 3.52294 3.52750 3.54674 Beta virt. eigenvalues -- 3.55701 3.56662 3.58052 3.59106 3.59942 Beta virt. eigenvalues -- 3.61675 3.63680 3.64251 3.65722 3.67076 Beta virt. eigenvalues -- 3.68140 3.69218 3.71154 3.72352 3.74140 Beta virt. eigenvalues -- 3.74682 3.75495 3.76902 3.79418 3.80071 Beta virt. eigenvalues -- 3.80636 3.81931 3.82602 3.85165 3.86897 Beta virt. eigenvalues -- 3.88711 3.89369 3.91001 3.92079 3.93311 Beta virt. eigenvalues -- 3.94245 3.95118 3.96393 3.97681 3.99382 Beta virt. eigenvalues -- 4.01443 4.01595 4.03241 4.03805 4.05050 Beta virt. eigenvalues -- 4.05876 4.06950 4.09224 4.10049 4.10369 Beta virt. eigenvalues -- 4.12176 4.14283 4.14662 4.15621 4.17115 Beta virt. eigenvalues -- 4.18494 4.20379 4.21648 4.23090 4.25176 Beta virt. eigenvalues -- 4.26616 4.28140 4.30913 4.32405 4.34099 Beta virt. eigenvalues -- 4.36166 4.36533 4.40961 4.41975 4.43383 Beta virt. eigenvalues -- 4.43607 4.45016 4.47722 4.48215 4.49148 Beta virt. eigenvalues -- 4.51343 4.52131 4.53667 4.54976 4.56875 Beta virt. eigenvalues -- 4.57551 4.59826 4.60247 4.61306 4.63550 Beta virt. eigenvalues -- 4.64385 4.66673 4.67215 4.67986 4.70744 Beta virt. eigenvalues -- 4.71594 4.74398 4.77353 4.78649 4.79120 Beta virt. eigenvalues -- 4.81664 4.83127 4.84613 4.87064 4.88728 Beta virt. eigenvalues -- 4.90221 4.91362 4.92861 4.95464 4.98771 Beta virt. eigenvalues -- 4.99062 5.00596 5.01639 5.02009 5.03514 Beta virt. eigenvalues -- 5.04909 5.06653 5.07005 5.09575 5.12258 Beta virt. eigenvalues -- 5.13279 5.15355 5.15988 5.17332 5.19438 Beta virt. eigenvalues -- 5.20417 5.21685 5.24027 5.25208 5.26501 Beta virt. eigenvalues -- 5.27548 5.30618 5.31289 5.32085 5.34563 Beta virt. eigenvalues -- 5.35395 5.36556 5.40027 5.42029 5.44431 Beta virt. eigenvalues -- 5.48146 5.49926 5.53093 5.55573 5.56131 Beta virt. eigenvalues -- 5.58768 5.61062 5.64384 5.65867 5.67557 Beta virt. eigenvalues -- 5.71770 5.72549 5.82293 5.85494 5.86004 Beta virt. eigenvalues -- 5.87755 5.89629 5.91643 5.93066 5.97434 Beta virt. eigenvalues -- 5.98497 6.00154 6.04262 6.05695 6.08970 Beta virt. eigenvalues -- 6.11465 6.19297 6.21664 6.27634 6.29429 Beta virt. eigenvalues -- 6.34438 6.35831 6.40242 6.41587 6.44097 Beta virt. eigenvalues -- 6.44639 6.48841 6.50762 6.52018 6.56711 Beta virt. eigenvalues -- 6.57929 6.60877 6.60957 6.65120 6.66521 Beta virt. eigenvalues -- 6.67948 6.71559 6.74510 6.76862 6.77786 Beta virt. eigenvalues -- 6.78945 6.82971 6.89705 6.91794 6.94529 Beta virt. eigenvalues -- 6.96835 6.98796 7.00656 7.01051 7.04642 Beta virt. eigenvalues -- 7.05799 7.08415 7.12829 7.14372 7.19227 Beta virt. eigenvalues -- 7.21858 7.23732 7.26425 7.32663 7.36352 Beta virt. eigenvalues -- 7.39203 7.43714 7.47160 7.51484 7.64036 Beta virt. eigenvalues -- 7.78541 7.79370 7.83863 8.00231 8.26777 Beta virt. eigenvalues -- 8.36626 8.42115 13.82861 15.15149 15.52435 Beta virt. eigenvalues -- 15.62971 17.40155 17.53112 17.74075 18.17823 Beta virt. eigenvalues -- 19.24260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.350141 0.356814 -0.003433 -0.007967 0.029556 0.004578 2 C 0.356814 6.131501 0.343953 0.513078 -0.304401 -0.144107 3 H -0.003433 0.343953 0.417889 -0.019074 -0.015309 -0.000093 4 H -0.007967 0.513078 -0.019074 0.424602 -0.087046 -0.051066 5 C 0.029556 -0.304401 -0.015309 -0.087046 5.835221 0.439671 6 H 0.004578 -0.144107 -0.000093 -0.051066 0.439671 0.693253 7 C 0.006267 0.097389 -0.027858 0.011578 -0.086397 -0.110295 8 H -0.015748 0.030745 0.005085 0.007675 -0.168865 -0.059591 9 H 0.003413 0.021895 0.002209 0.002404 -0.101328 -0.058551 10 C -0.010706 -0.064041 -0.014904 0.007817 0.110469 -0.020431 11 H -0.002586 -0.003845 -0.026984 0.003564 0.008548 0.002382 12 C 0.004466 -0.004067 0.001507 -0.003301 0.003100 0.011471 13 H 0.001342 0.001210 0.000767 -0.000419 0.003044 0.000974 14 H -0.000519 -0.002213 -0.000894 -0.000022 0.010935 0.000906 15 H 0.000126 -0.000686 -0.000031 -0.000169 0.000405 0.000352 16 O -0.007200 0.083141 0.023408 0.026548 -0.106156 -0.119436 17 O 0.000766 -0.013077 -0.005509 -0.002576 -0.010980 -0.005771 18 H 0.000219 0.006962 0.000325 -0.000545 -0.024064 0.005406 19 O 0.001069 0.012245 0.005821 -0.000017 -0.015569 0.009798 20 O 0.000126 0.006024 0.000633 0.000293 0.008318 0.003151 7 8 9 10 11 12 1 H 0.006267 -0.015748 0.003413 -0.010706 -0.002586 0.004466 2 C 0.097389 0.030745 0.021895 -0.064041 -0.003845 -0.004067 3 H -0.027858 0.005085 0.002209 -0.014904 -0.026984 0.001507 4 H 0.011578 0.007675 0.002404 0.007817 0.003564 -0.003301 5 C -0.086397 -0.168865 -0.101328 0.110469 0.008548 0.003100 6 H -0.110295 -0.059591 -0.058551 -0.020431 0.002382 0.011471 7 C 5.876272 0.253735 0.460083 -0.081017 -0.080148 0.117185 8 H 0.253735 0.715901 -0.120090 -0.035816 0.000035 -0.012592 9 H 0.460083 -0.120090 0.769153 0.033166 0.005611 -0.089642 10 C -0.081017 -0.035816 0.033166 5.964255 0.350300 -0.489206 11 H -0.080148 0.000035 0.005611 0.350300 0.549455 -0.134350 12 C 0.117185 -0.012592 -0.089642 -0.489206 -0.134350 6.417567 13 H 0.009685 -0.015658 0.005384 -0.005440 -0.000550 0.390080 14 H -0.026783 0.011468 -0.044525 -0.056792 0.000642 0.425983 15 H 0.001363 0.002002 -0.001053 -0.028576 -0.020052 0.445935 16 O 0.018454 0.009274 -0.006672 0.024497 -0.005270 0.001216 17 O -0.025932 0.015719 -0.022109 -0.007518 -0.001943 0.000712 18 H 0.002385 0.005610 -0.013279 0.008821 0.001571 0.002359 19 O 0.026570 -0.017043 0.004705 -0.275612 0.067948 0.057580 20 O -0.030340 0.009905 -0.038999 -0.091300 -0.016898 0.042548 13 14 15 16 17 18 1 H 0.001342 -0.000519 0.000126 -0.007200 0.000766 0.000219 2 C 0.001210 -0.002213 -0.000686 0.083141 -0.013077 0.006962 3 H 0.000767 -0.000894 -0.000031 0.023408 -0.005509 0.000325 4 H -0.000419 -0.000022 -0.000169 0.026548 -0.002576 -0.000545 5 C 0.003044 0.010935 0.000405 -0.106156 -0.010980 -0.024064 6 H 0.000974 0.000906 0.000352 -0.119436 -0.005771 0.005406 7 C 0.009685 -0.026783 0.001363 0.018454 -0.025932 0.002385 8 H -0.015658 0.011468 0.002002 0.009274 0.015719 0.005610 9 H 0.005384 -0.044525 -0.001053 -0.006672 -0.022109 -0.013279 10 C -0.005440 -0.056792 -0.028576 0.024497 -0.007518 0.008821 11 H -0.000550 0.000642 -0.020052 -0.005270 -0.001943 0.001571 12 C 0.390080 0.425983 0.445935 0.001216 0.000712 0.002359 13 H 0.346560 -0.010948 0.002743 -0.000376 0.000013 -0.000309 14 H -0.010948 0.403856 -0.007177 0.000656 0.000173 0.001120 15 H 0.002743 -0.007177 0.374609 0.000193 0.000029 0.000190 16 O -0.000376 0.000656 0.000193 8.747218 -0.234633 0.030792 17 O 0.000013 0.000173 0.000029 -0.234633 8.577000 0.175054 18 H -0.000309 0.001120 0.000190 0.030792 0.175054 0.524848 19 O -0.003417 0.015978 -0.015142 -0.016561 0.005496 0.000955 20 O -0.001851 0.024872 0.006007 0.009231 -0.012621 -0.000176 19 20 1 H 0.001069 0.000126 2 C 0.012245 0.006024 3 H 0.005821 0.000633 4 H -0.000017 0.000293 5 C -0.015569 0.008318 6 H 0.009798 0.003151 7 C 0.026570 -0.030340 8 H -0.017043 0.009905 9 H 0.004705 -0.038999 10 C -0.275612 -0.091300 11 H 0.067948 -0.016898 12 C 0.057580 0.042548 13 H -0.003417 -0.001851 14 H 0.015978 0.024872 15 H -0.015142 0.006007 16 O -0.016561 0.009231 17 O 0.005496 -0.012621 18 H 0.000955 -0.000176 19 O 8.666017 -0.291986 20 O -0.291986 8.791217 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000320 0.000414 -0.000353 0.000607 -0.000084 -0.000486 2 C 0.000414 -0.004551 -0.001401 -0.000032 0.005780 -0.000941 3 H -0.000353 -0.001401 0.000151 -0.000159 0.001333 0.000391 4 H 0.000607 -0.000032 -0.000159 -0.000115 0.000474 -0.000565 5 C -0.000084 0.005780 0.001333 0.000474 -0.004353 -0.000253 6 H -0.000486 -0.000941 0.000391 -0.000565 -0.000253 0.003841 7 C 0.000318 -0.002154 -0.000544 -0.000100 0.002936 0.002222 8 H -0.000541 0.000474 -0.000597 0.000395 -0.003289 -0.005201 9 H 0.000311 -0.001894 0.000052 -0.000281 0.005794 0.003968 10 C 0.000423 0.002460 0.000885 -0.000097 -0.004752 -0.002388 11 H -0.000187 0.001413 0.000061 0.000156 -0.001977 0.000055 12 C 0.000016 0.002354 0.000795 0.000070 -0.002414 -0.000103 13 H -0.000050 -0.000454 -0.000114 -0.000010 0.000486 0.000043 14 H 0.000024 0.000430 0.000076 0.000015 -0.000531 -0.000113 15 H 0.000004 0.000060 0.000043 -0.000003 -0.000022 0.000007 16 O 0.000059 0.000281 0.000056 -0.000267 -0.000210 -0.000044 17 O -0.000060 -0.000124 -0.000158 0.000158 0.000740 -0.000686 18 H 0.000024 0.000085 0.000088 -0.000021 -0.001437 0.000444 19 O -0.000023 -0.002492 -0.000019 -0.000316 -0.004489 0.002168 20 O -0.000050 -0.000991 -0.000487 0.000034 0.005504 -0.001774 7 8 9 10 11 12 1 H 0.000318 -0.000541 0.000311 0.000423 -0.000187 0.000016 2 C -0.002154 0.000474 -0.001894 0.002460 0.001413 0.002354 3 H -0.000544 -0.000597 0.000052 0.000885 0.000061 0.000795 4 H -0.000100 0.000395 -0.000281 -0.000097 0.000156 0.000070 5 C 0.002936 -0.003289 0.005794 -0.004752 -0.001977 -0.002414 6 H 0.002222 -0.005201 0.003968 -0.002388 0.000055 -0.000103 7 C 0.013943 -0.016579 0.004585 0.004111 0.001714 0.005307 8 H -0.016579 0.036413 -0.024186 0.010706 -0.002395 0.001225 9 H 0.004585 -0.024186 0.019069 -0.008695 0.001777 0.004174 10 C 0.004111 0.010706 -0.008695 -0.044316 -0.007436 0.017652 11 H 0.001714 -0.002395 0.001777 -0.007436 0.006639 -0.003100 12 C 0.005307 0.001225 0.004174 0.017652 -0.003100 -0.002373 13 H -0.000497 -0.002267 0.000832 -0.003728 0.002737 0.005127 14 H 0.000205 0.002791 -0.001743 0.006633 -0.001611 -0.005975 15 H 0.000018 0.000808 -0.000642 -0.003702 -0.002574 0.002844 16 O -0.001250 0.001605 -0.002034 0.001207 -0.001220 0.000240 17 O 0.000806 0.000444 -0.000406 0.000032 0.000212 -0.000136 18 H 0.001775 -0.000773 0.001499 -0.001590 0.000114 -0.000364 19 O 0.004647 -0.004874 0.005366 -0.014938 0.005228 -0.007443 20 O -0.010368 0.004089 -0.008172 0.043633 0.002891 -0.014355 13 14 15 16 17 18 1 H -0.000050 0.000024 0.000004 0.000059 -0.000060 0.000024 2 C -0.000454 0.000430 0.000060 0.000281 -0.000124 0.000085 3 H -0.000114 0.000076 0.000043 0.000056 -0.000158 0.000088 4 H -0.000010 0.000015 -0.000003 -0.000267 0.000158 -0.000021 5 C 0.000486 -0.000531 -0.000022 -0.000210 0.000740 -0.001437 6 H 0.000043 -0.000113 0.000007 -0.000044 -0.000686 0.000444 7 C -0.000497 0.000205 0.000018 -0.001250 0.000806 0.001775 8 H -0.002267 0.002791 0.000808 0.001605 0.000444 -0.000773 9 H 0.000832 -0.001743 -0.000642 -0.002034 -0.000406 0.001499 10 C -0.003728 0.006633 -0.003702 0.001207 0.000032 -0.001590 11 H 0.002737 -0.001611 -0.002574 -0.001220 0.000212 0.000114 12 C 0.005127 -0.005975 0.002844 0.000240 -0.000136 -0.000364 13 H -0.001588 0.000785 -0.002085 -0.000090 -0.000003 0.000049 14 H 0.000785 -0.000704 0.001857 0.000167 -0.000001 -0.000172 15 H -0.002085 0.001857 0.003629 0.000118 -0.000021 -0.000034 16 O -0.000090 0.000167 0.000118 0.009997 -0.002381 -0.000835 17 O -0.000003 -0.000001 -0.000021 -0.002381 0.014502 0.003569 18 H 0.000049 -0.000172 -0.000034 -0.000835 0.003569 -0.006471 19 O -0.000939 0.001356 0.003415 -0.007578 0.000712 0.004131 20 O 0.001890 -0.006716 -0.003300 0.008142 -0.002937 -0.007730 19 20 1 H -0.000023 -0.000050 2 C -0.002492 -0.000991 3 H -0.000019 -0.000487 4 H -0.000316 0.000034 5 C -0.004489 0.005504 6 H 0.002168 -0.001774 7 C 0.004647 -0.010368 8 H -0.004874 0.004089 9 H 0.005366 -0.008172 10 C -0.014938 0.043633 11 H 0.005228 0.002891 12 C -0.007443 -0.014355 13 H -0.000939 0.001890 14 H 0.001356 -0.006716 15 H 0.003415 -0.003300 16 O -0.007578 0.008142 17 O 0.000712 -0.002937 18 H 0.004131 -0.007730 19 O 0.528741 -0.180568 20 O -0.180568 0.819794 Mulliken charges and spin densities: 1 2 1 H 0.289277 0.000047 2 C -1.068520 -0.001281 3 H 0.312490 0.000099 4 H 0.174645 -0.000057 5 C 0.470848 -0.000766 6 H 0.397398 0.000587 7 C -0.412197 0.011097 8 H 0.378249 -0.001750 9 H 0.188228 -0.000625 10 C 0.682034 -0.003901 11 H 0.302571 0.002497 12 C -1.188551 0.003540 13 H 0.277164 0.000126 14 H 0.253285 -0.003225 15 H 0.238930 0.000423 16 O -0.478324 0.005963 17 O -0.432292 0.014263 18 H 0.271756 -0.007650 19 O -0.238836 0.332084 20 O -0.418154 0.648530 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.292109 -0.001193 5 C 0.868246 -0.000178 7 C 0.154280 0.008722 10 C 0.984605 -0.001404 12 C -0.419171 0.000863 16 O -0.478324 0.005963 17 O -0.160537 0.006613 19 O -0.238836 0.332084 20 O -0.418154 0.648530 Electronic spatial extent (au): = 1276.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6846 Y= -3.9042 Z= 0.9886 Tot= 4.3655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1478 YY= -54.6010 ZZ= -55.1067 XY= 1.3051 XZ= 0.4347 YZ= 0.6528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8626 YY= 0.6842 ZZ= 0.1784 XY= 1.3051 XZ= 0.4347 YZ= 0.6528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3825 YYY= 11.8944 ZZZ= -2.8553 XYY= 0.7463 XXY= -10.3631 XXZ= -0.7071 XZZ= 0.3667 YZZ= 1.9989 YYZ= 0.6449 XYZ= 2.5543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.7550 YYYY= -509.7513 ZZZZ= -194.7803 XXXY= 13.1075 XXXZ= -8.7790 YYYX= -5.2266 YYYZ= -2.5593 ZZZX= -5.5694 ZZZY= 1.0083 XXYY= -252.1195 XXZZ= -181.9743 YYZZ= -118.5942 XXYZ= -0.1579 YYXZ= 3.8288 ZZXY= 0.2693 N-N= 5.158354786350D+02 E-N=-2.198506136595D+03 KE= 4.950152793525D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01173 0.00419 0.00391 2 C(13) -0.00007 -0.08195 -0.02924 -0.02733 3 H(1) 0.00001 0.04537 0.01619 0.01513 4 H(1) -0.00001 -0.04896 -0.01747 -0.01633 5 C(13) -0.00070 -0.79015 -0.28195 -0.26357 6 H(1) 0.00047 2.10733 0.75195 0.70293 7 C(13) 0.00164 1.84553 0.65853 0.61560 8 H(1) -0.00047 -2.10023 -0.74942 -0.70056 9 H(1) -0.00020 -0.88260 -0.31493 -0.29440 10 C(13) -0.01071 -12.03576 -4.29466 -4.01470 11 H(1) -0.00019 -0.83849 -0.29920 -0.27969 12 C(13) 0.00661 7.42640 2.64992 2.47718 13 H(1) -0.00034 -1.50549 -0.53720 -0.50218 14 H(1) -0.00010 -0.43459 -0.15507 -0.14496 15 H(1) -0.00029 -1.30922 -0.46716 -0.43671 16 O(17) 0.00109 -0.66164 -0.23609 -0.22070 17 O(17) -0.00438 2.65401 0.94702 0.88528 18 H(1) -0.00156 -6.97295 -2.48812 -2.32593 19 O(17) 0.04410 -26.73219 -9.53871 -8.91690 20 O(17) 0.04030 -24.43064 -8.71746 -8.14919 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000028 0.001330 -0.001301 2 Atom 0.001001 0.000870 -0.001871 3 Atom 0.000636 0.001514 -0.002150 4 Atom 0.001132 0.000058 -0.001190 5 Atom 0.003109 -0.000260 -0.002849 6 Atom 0.001444 -0.000587 -0.000858 7 Atom -0.000763 -0.005256 0.006019 8 Atom -0.002671 0.002834 -0.000162 9 Atom -0.004918 -0.001123 0.006041 10 Atom -0.007075 0.012113 -0.005038 11 Atom -0.007199 0.016592 -0.009393 12 Atom 0.007782 -0.006555 -0.001228 13 Atom -0.002274 0.004179 -0.001905 14 Atom -0.001912 0.001096 0.000816 15 Atom 0.004264 0.001054 -0.005319 16 Atom 0.037700 -0.019038 -0.018661 17 Atom 0.069701 -0.039457 -0.030245 18 Atom 0.029632 -0.014173 -0.015459 19 Atom 1.765231 -0.868268 -0.896964 20 Atom 2.774873 -1.403154 -1.371719 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001842 -0.000233 -0.000271 2 Atom 0.002901 -0.000023 0.000051 3 Atom 0.003576 0.001104 0.001392 4 Atom 0.001682 0.000139 0.000165 5 Atom 0.004476 -0.002644 -0.001765 6 Atom 0.002096 -0.002014 -0.001231 7 Atom 0.002959 -0.017903 -0.005295 8 Atom 0.001426 -0.001619 -0.004317 9 Atom 0.004484 -0.006012 -0.007519 10 Atom 0.000697 0.000244 -0.009371 11 Atom 0.002409 -0.000267 0.001223 12 Atom -0.007959 0.020766 -0.006407 13 Atom -0.002341 0.001762 -0.003491 14 Atom -0.006314 0.007098 -0.005483 15 Atom -0.007821 0.000411 -0.001007 16 Atom 0.012234 -0.013626 -0.004449 17 Atom 0.000970 -0.032445 0.000658 18 Atom -0.005667 -0.014477 0.002796 19 Atom -0.159724 -0.196702 -0.028801 20 Atom -0.234565 -0.321353 -0.004217 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.726 -0.259 -0.242 0.5322 -0.2841 0.7975 1 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.6257 -0.5026 -0.5966 Bcc 0.0026 1.412 0.504 0.471 0.5703 0.8165 -0.0897 Baa -0.0020 -0.267 -0.095 -0.089 -0.6382 0.6548 -0.4049 2 C(13) Bbb -0.0018 -0.248 -0.088 -0.083 -0.2853 0.2873 0.9144 Bcc 0.0038 0.515 0.184 0.172 0.7150 0.6991 0.0034 Baa -0.0027 -1.415 -0.505 -0.472 0.3224 -0.5371 0.7795 3 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.6961 -0.4235 -0.5797 Bcc 0.0051 2.727 0.973 0.910 0.6415 0.7295 0.2374 Baa -0.0012 -0.662 -0.236 -0.221 0.3100 -0.5042 0.8061 4 H(1) Bbb -0.0011 -0.604 -0.216 -0.202 -0.5049 0.6311 0.5889 Bcc 0.0024 1.266 0.452 0.422 0.8056 0.5895 0.0589 Baa -0.0039 -0.518 -0.185 -0.173 0.3045 0.0864 0.9486 5 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 -0.5396 0.8363 0.0970 Bcc 0.0072 0.968 0.345 0.323 0.7849 0.5414 -0.3013 Baa -0.0020 -1.081 -0.386 -0.361 0.4665 0.0741 0.8814 6 H(1) Bbb -0.0019 -1.012 -0.361 -0.337 -0.4510 0.8771 0.1649 Bcc 0.0039 2.093 0.747 0.698 0.7609 0.4745 -0.4426 Baa -0.0157 -2.110 -0.753 -0.704 0.7529 0.1150 0.6480 7 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 -0.2250 0.9703 0.0892 Bcc 0.0221 2.972 1.061 0.991 -0.6185 -0.2129 0.7564 Baa -0.0037 -1.962 -0.700 -0.655 0.6627 0.3076 0.6828 8 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.7139 -0.5350 -0.4518 Bcc 0.0064 3.411 1.217 1.138 0.2263 0.7869 -0.5741 Baa -0.0080 -4.291 -1.531 -1.431 0.9019 -0.3955 0.1738 9 H(1) Bbb -0.0057 -3.061 -1.092 -1.021 0.2204 0.7672 0.6023 Bcc 0.0138 7.353 2.624 2.453 -0.3716 -0.5049 0.7791 Baa -0.0093 -1.245 -0.444 -0.415 -0.2238 0.3972 0.8900 10 C(13) Bbb -0.0070 -0.936 -0.334 -0.312 0.9743 0.0695 0.2140 Bcc 0.0163 2.181 0.778 0.727 0.0231 0.9151 -0.4025 Baa -0.0095 -5.079 -1.812 -1.694 0.1779 -0.0624 0.9821 11 H(1) Bbb -0.0074 -3.931 -1.403 -1.311 0.9791 -0.0891 -0.1830 Bcc 0.0169 9.010 3.215 3.006 0.0989 0.9941 0.0452 Baa -0.0180 -2.412 -0.861 -0.804 -0.6279 -0.0009 0.7783 12 C(13) Bbb -0.0096 -1.290 -0.460 -0.430 0.2226 0.9580 0.1807 Bcc 0.0276 3.702 1.321 1.235 0.7458 -0.2867 0.6013 Baa -0.0040 -2.116 -0.755 -0.706 -0.5886 0.1696 0.7904 13 H(1) Bbb -0.0027 -1.450 -0.518 -0.484 0.7486 0.4836 0.4536 Bcc 0.0067 3.567 1.273 1.190 -0.3053 0.8587 -0.4116 Baa -0.0082 -4.364 -1.557 -1.456 0.8292 0.2777 -0.4851 14 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.1170 0.7625 0.6364 Bcc 0.0126 6.738 2.404 2.247 0.5466 -0.5844 0.5997 Baa -0.0059 -3.132 -1.118 -1.045 0.4034 0.5608 0.7230 15 H(1) Bbb -0.0048 -2.577 -0.920 -0.860 -0.4907 -0.5344 0.6882 Bcc 0.0107 5.709 2.037 1.904 0.7723 -0.6324 0.0596 Baa -0.0233 1.687 0.602 0.563 0.0254 0.6846 0.7285 16 O(17) Bbb -0.0202 1.460 0.521 0.487 -0.3005 0.7002 -0.6476 Bcc 0.0435 -3.147 -1.123 -1.050 0.9534 0.2024 -0.2235 Baa -0.0406 2.937 1.048 0.980 0.2247 -0.6280 0.7451 17 O(17) Bbb -0.0387 2.802 1.000 0.935 0.1736 0.7782 0.6035 Bcc 0.0793 -5.739 -2.048 -1.914 0.9588 0.0063 -0.2839 Baa -0.0199 -10.639 -3.796 -3.549 0.2518 -0.2105 0.9446 18 H(1) Bbb -0.0147 -7.861 -2.805 -2.622 0.1788 0.9694 0.1684 Bcc 0.0347 18.500 6.601 6.171 0.9511 -0.1265 -0.2817 Baa -0.9383 67.892 24.225 22.646 0.0929 0.5528 0.8281 19 O(17) Bbb -0.8507 61.558 21.965 20.534 0.0090 0.8312 -0.5559 Bcc 1.7890 -129.450 -46.191 -43.180 0.9956 -0.0591 -0.0723 Baa -1.4305 103.513 36.936 34.528 0.0880 0.8367 0.5406 20 O(17) Bbb -1.3820 100.002 35.683 33.357 0.0340 -0.5449 0.8378 Bcc 2.8126 -203.515 -72.619 -67.885 0.9955 -0.0553 -0.0764 --------------------------------------------------------------------------------- 1\1\GINC-NODE370\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.609639 3718,-2.6410855442,-0.0998097323\C,-1.8130822074,-1.6711357788,-0.5529 36998\H,-1.2862637072,-1.6130876035,-1.5051178043\H,-2.8796118195,-1.5 993022547,-0.7554506465\C,-1.3816297803,-0.557670399,0.3841529858\H,-2 .0146722708,-0.5680114153,1.2767832202\C,0.0691634909,-0.6586144951,0. 85685418\H,0.1669015646,-1.5831275665,1.4298718818\H,0.2818587753,0.15 60804509,1.5488170392\C,1.1452520583,-0.6793198927,-0.214799075\H,0.91 21275807,-1.3983451359,-0.9992166798\C,2.5309839616,-0.9351211813,0.34 21475182\H,2.5644224306,-1.9227203838,0.8005166359\H,2.777416522,-0.19 12902742,1.0985713664\H,3.2785152579,-0.895469707,-0.4483983402\O,-1.6 520351021,0.63813448,-0.3332462189\O,-1.4879463418,1.7438376655,0.5412 545352\H,-0.6144572028,2.0720887115,0.2825815513\O,1.165442117,0.57398 30041,-0.9784388451\O,1.3360680451,1.6184743201,-0.2277045741\\Version =EM64L-G09RevD.01\State=2-A\HF=-497.8668017\S2=0.754723\S2-1=0.\S2A=0. 750015\RMSD=4.538e-09\RMSF=2.796e-06\Dipole=0.6286649,-1.5520739,0.381 7801\Quadrupole=-0.5843962,0.4595488,0.1248474,1.0032368,0.3433899,0.4 656213\PG=C01 [X(C5H11O4)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 3 days 7 hours 19 minutes 52.6 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 10:22:39 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "24-hp-ss-r003.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.6096393718,-2.6410855442,-0.0998097323 C,0,-1.8130822074,-1.6711357788,-0.552936998 H,0,-1.2862637072,-1.6130876035,-1.5051178043 H,0,-2.8796118195,-1.5993022547,-0.7554506465 C,0,-1.3816297803,-0.557670399,0.3841529858 H,0,-2.0146722708,-0.5680114153,1.2767832202 C,0,0.0691634909,-0.6586144951,0.85685418 H,0,0.1669015646,-1.5831275665,1.4298718818 H,0,0.2818587753,0.1560804509,1.5488170392 C,0,1.1452520583,-0.6793198927,-0.214799075 H,0,0.9121275807,-1.3983451359,-0.9992166798 C,0,2.5309839616,-0.9351211813,0.3421475182 H,0,2.5644224306,-1.9227203838,0.8005166359 H,0,2.777416522,-0.1912902742,1.0985713664 H,0,3.2785152579,-0.895469707,-0.4483983402 O,0,-1.6520351021,0.63813448,-0.3332462189 O,0,-1.4879463418,1.7438376655,0.5412545352 H,0,-0.6144572028,2.0720887115,0.2825815513 O,0,1.165442117,0.5739830041,-0.9784388451 O,0,1.3360680451,1.6184743201,-0.2277045741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5179 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5292 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4205 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0899 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.5152 calculate D2E/DX2 analytically ! ! R13 R(10,19) 1.4678 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0893 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0887 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4192 calculate D2E/DX2 analytically ! ! R18 R(17,18) 0.9683 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.2976 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.6922 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.6135 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 110.0687 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 107.9236 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 111.2804 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 110.1892 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 109.4021 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 114.3354 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 104.5739 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 107.2199 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0461 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 113.0972 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.6371 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 109.3946 calculate D2E/DX2 analytically ! ! A15 A(5,7,10) 117.0629 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 106.3929 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 107.1738 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 108.657 calculate D2E/DX2 analytically ! ! A19 A(7,10,11) 111.4355 calculate D2E/DX2 analytically ! ! A20 A(7,10,12) 113.0109 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.4199 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 110.4242 calculate D2E/DX2 analytically ! ! A23 A(11,10,19) 101.0646 calculate D2E/DX2 analytically ! ! A24 A(12,10,19) 108.8331 calculate D2E/DX2 analytically ! ! A25 A(10,12,13) 109.6215 calculate D2E/DX2 analytically ! ! A26 A(10,12,14) 110.2989 calculate D2E/DX2 analytically ! ! A27 A(10,12,15) 110.7865 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.6631 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 108.511 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 108.9096 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 108.8235 calculate D2E/DX2 analytically ! ! A32 A(16,17,18) 101.7588 calculate D2E/DX2 analytically ! ! A33 A(10,19,20) 112.8388 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -66.4784 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 53.7703 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) 177.9955 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 172.9603 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -66.7909 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 57.4343 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 53.2834 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 173.5322 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -62.2426 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -62.8315 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -178.0382 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,10) 57.8567 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 58.6263 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -56.5805 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,10) 179.3145 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 177.6231 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 62.4164 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,10) -61.6887 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 170.5222 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 54.0536 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -64.4647 calculate D2E/DX2 analytically ! ! D22 D(5,7,10,11) -48.5857 calculate D2E/DX2 analytically ! ! D23 D(5,7,10,12) -173.6189 calculate D2E/DX2 analytically ! ! D24 D(5,7,10,19) 63.4692 calculate D2E/DX2 analytically ! ! D25 D(8,7,10,11) 72.3461 calculate D2E/DX2 analytically ! ! D26 D(8,7,10,12) -52.6872 calculate D2E/DX2 analytically ! ! D27 D(8,7,10,19) -175.5991 calculate D2E/DX2 analytically ! ! D28 D(9,7,10,11) -173.0637 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,12) 61.9031 calculate D2E/DX2 analytically ! ! D30 D(9,7,10,19) -61.0088 calculate D2E/DX2 analytically ! ! D31 D(7,10,12,13) 62.9658 calculate D2E/DX2 analytically ! ! D32 D(7,10,12,14) -56.6442 calculate D2E/DX2 analytically ! ! D33 D(7,10,12,15) -177.3081 calculate D2E/DX2 analytically ! ! D34 D(11,10,12,13) -62.6135 calculate D2E/DX2 analytically ! ! D35 D(11,10,12,14) 177.7764 calculate D2E/DX2 analytically ! ! D36 D(11,10,12,15) 57.1126 calculate D2E/DX2 analytically ! ! D37 D(19,10,12,13) -172.6965 calculate D2E/DX2 analytically ! ! D38 D(19,10,12,14) 67.6934 calculate D2E/DX2 analytically ! ! D39 D(19,10,12,15) -52.9704 calculate D2E/DX2 analytically ! ! D40 D(7,10,19,20) 56.959 calculate D2E/DX2 analytically ! ! D41 D(11,10,19,20) 175.4303 calculate D2E/DX2 analytically ! ! D42 D(12,10,19,20) -68.3134 calculate D2E/DX2 analytically ! ! D43 D(5,16,17,18) 101.3783 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.609639 -2.641086 -0.099810 2 6 0 -1.813082 -1.671136 -0.552937 3 1 0 -1.286264 -1.613088 -1.505118 4 1 0 -2.879612 -1.599302 -0.755451 5 6 0 -1.381630 -0.557670 0.384153 6 1 0 -2.014672 -0.568011 1.276783 7 6 0 0.069163 -0.658614 0.856854 8 1 0 0.166902 -1.583128 1.429872 9 1 0 0.281859 0.156080 1.548817 10 6 0 1.145252 -0.679320 -0.214799 11 1 0 0.912128 -1.398345 -0.999217 12 6 0 2.530984 -0.935121 0.342148 13 1 0 2.564422 -1.922720 0.800517 14 1 0 2.777417 -0.191290 1.098571 15 1 0 3.278515 -0.895470 -0.448398 16 8 0 -1.652035 0.638134 -0.333246 17 8 0 -1.487946 1.743838 0.541255 18 1 0 -0.614457 2.072089 0.282582 19 8 0 1.165442 0.573983 -0.978439 20 8 0 1.336068 1.618474 -0.227705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.089732 0.000000 3 H 1.770944 1.089750 0.000000 4 H 1.768617 1.087960 1.760951 0.000000 5 C 2.151006 1.517924 2.166182 2.151196 0.000000 6 H 2.521249 2.146019 3.059696 2.437551 1.094367 7 C 2.768353 2.560383 2.885674 3.489942 1.529195 8 H 2.572022 2.803500 3.275172 3.749285 2.131441 9 H 3.757642 3.484949 3.862057 4.287880 2.152458 10 C 3.383958 3.138436 2.906736 4.163917 2.599745 11 H 2.951719 2.774950 2.266048 3.804878 2.807449 12 C 4.500045 4.495976 4.294579 5.560612 3.931002 13 H 4.330061 4.588865 4.498845 5.671256 4.196194 14 H 5.165644 5.098049 5.031322 6.117341 4.235835 15 H 5.202186 5.151403 4.740131 6.205819 4.745967 16 O 3.287792 2.325280 2.564190 2.586759 1.420468 17 O 4.433207 3.600696 3.936656 3.846396 2.309312 18 H 4.832248 4.018274 4.150629 4.437065 2.741259 19 O 4.337019 3.754093 3.327391 4.597320 3.102398 20 O 5.180483 4.565573 4.353321 5.329593 3.534948 6 7 8 9 10 6 H 0.000000 7 C 2.127656 0.000000 8 H 2.411050 1.092074 0.000000 9 H 2.423297 1.089853 1.747057 0.000000 10 C 3.496045 1.518827 2.116360 2.133936 0.000000 11 H 3.799446 2.168591 2.547543 3.050566 1.089337 12 C 4.655245 2.530205 2.681780 2.775849 1.515215 13 H 4.798976 2.797759 2.501903 3.176706 2.142651 14 H 4.810176 2.758886 2.976871 2.559530 2.151064 15 H 5.576855 3.472711 3.699042 3.751610 2.156873 16 O 2.044135 2.461792 3.369142 2.741256 3.094274 17 O 2.482557 2.880273 3.820584 2.582318 3.657464 18 H 3.149471 2.872954 3.909911 2.465324 3.303667 19 O 4.062426 2.467676 3.383810 2.709683 1.467761 20 O 4.274537 2.822490 3.790088 2.531004 2.305740 11 12 13 14 15 11 H 0.000000 12 C 2.152796 0.000000 13 H 2.498817 1.089299 0.000000 14 H 3.055650 1.089124 1.769761 0.000000 15 H 2.481144 1.088732 1.767756 1.772028 0.000000 16 O 3.341511 4.519838 5.061809 4.728434 5.164836 17 O 4.243432 4.834073 5.471065 4.716847 5.537555 18 H 4.002172 4.352087 5.131475 4.158549 4.949340 19 O 1.988637 2.426118 3.369771 2.738262 2.627796 20 O 3.142635 2.876353 3.886664 2.666785 3.184607 16 17 18 19 20 16 O 0.000000 17 O 1.419245 0.000000 18 H 1.874043 0.968320 0.000000 19 O 2.891119 3.273912 2.646230 0.000000 20 O 3.146580 2.929517 2.066569 1.297566 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.539134 -2.672112 -0.111982 2 6 0 -1.761505 -1.707400 -0.567393 3 1 0 -1.225396 -1.635925 -1.513456 4 1 0 -2.827098 -1.662144 -0.782147 5 6 0 -1.368771 -0.583806 0.374621 6 1 0 -2.011570 -0.610221 1.259917 7 6 0 0.078564 -0.648658 0.863960 8 1 0 0.192758 -1.570622 1.438040 9 1 0 0.262896 0.170876 1.558341 10 6 0 1.167073 -0.642166 -0.195258 11 1 0 0.960994 -1.366541 -0.982320 12 6 0 2.552269 -0.863477 0.377570 13 1 0 2.605079 -1.850077 0.836268 14 1 0 2.771354 -0.113964 1.136794 15 1 0 3.307610 -0.804935 -0.404333 16 8 0 -1.660680 0.605101 -0.345809 17 8 0 -1.534296 1.714283 0.530547 18 1 0 -0.666358 2.064312 0.281937 19 8 0 1.164746 0.611488 -0.958584 20 8 0 1.300614 1.659678 -0.205912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1356277 1.3348004 0.9830494 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 515.8482817253 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 = 515.8354786350 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.08D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "24-hp-ss-r003.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 = 0.7547 S= 0.5024 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) = -497.866801689 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7547 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7547, 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 0.85319014D+02 **** Warning!!: The largest beta MO coefficient is 0.87026904D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 6.95D+01 1.51D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 9.49D+00 2.82D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 8.29D-01 1.45D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.80D-02 1.75D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-04 1.11D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.38D-06 1.16D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.58D-08 1.42D-05. 44 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 4.51D-10 1.34D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 4.69D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 5.27D-14 1.50D-08. 2 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.58D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 472 with 63 vectors. Isotropic polarizability for W= 0.000000 82.19 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 -- -19.38419 -19.32965 -19.30900 -19.30043 -10.36739 Alpha occ. eigenvalues -- -10.34958 -10.30193 -10.29770 -10.28874 -1.31889 Alpha occ. eigenvalues -- -1.23282 -1.02006 -0.99540 -0.89959 -0.85589 Alpha occ. eigenvalues -- -0.80842 -0.72714 -0.68451 -0.64296 -0.62907 Alpha occ. eigenvalues -- -0.60511 -0.59492 -0.56750 -0.55625 -0.54182 Alpha occ. eigenvalues -- -0.51962 -0.49964 -0.48950 -0.48241 -0.47487 Alpha occ. eigenvalues -- -0.46653 -0.43994 -0.43129 -0.38723 -0.37624 Alpha occ. eigenvalues -- -0.37502 -0.34782 Alpha virt. eigenvalues -- 0.02498 0.03434 0.03496 0.04405 0.05233 Alpha virt. eigenvalues -- 0.05444 0.05927 0.06231 0.06918 0.07859 Alpha virt. eigenvalues -- 0.08183 0.10161 0.10419 0.10724 0.10983 Alpha virt. eigenvalues -- 0.11438 0.11779 0.12200 0.12368 0.13173 Alpha virt. eigenvalues -- 0.13718 0.13890 0.14319 0.14856 0.15254 Alpha virt. eigenvalues -- 0.15404 0.15747 0.16316 0.17298 0.17586 Alpha virt. eigenvalues -- 0.17913 0.18898 0.19659 0.20205 0.20703 Alpha virt. eigenvalues -- 0.20956 0.21837 0.22217 0.22598 0.23327 Alpha virt. eigenvalues -- 0.23625 0.23975 0.24790 0.25050 0.25279 Alpha virt. eigenvalues -- 0.26161 0.26441 0.27352 0.27550 0.28385 Alpha virt. eigenvalues -- 0.28646 0.29016 0.29352 0.29730 0.30261 Alpha virt. eigenvalues -- 0.31042 0.31187 0.31719 0.32524 0.32674 Alpha virt. eigenvalues -- 0.33436 0.33637 0.33986 0.35380 0.35543 Alpha virt. eigenvalues -- 0.35918 0.36255 0.37089 0.37099 0.38116 Alpha virt. eigenvalues -- 0.38202 0.39028 0.39217 0.39687 0.40205 Alpha virt. eigenvalues -- 0.40877 0.41045 0.41621 0.42090 0.42481 Alpha virt. eigenvalues -- 0.42683 0.43676 0.44149 0.44614 0.44920 Alpha virt. eigenvalues -- 0.45412 0.45847 0.46088 0.46683 0.47184 Alpha virt. eigenvalues -- 0.48072 0.48742 0.49435 0.49934 0.50458 Alpha virt. eigenvalues -- 0.51300 0.51629 0.52051 0.52299 0.52682 Alpha virt. eigenvalues -- 0.53526 0.53554 0.54101 0.55398 0.55682 Alpha virt. eigenvalues -- 0.55894 0.56644 0.57348 0.57550 0.57993 Alpha virt. eigenvalues -- 0.58813 0.59100 0.60501 0.60648 0.61711 Alpha virt. eigenvalues -- 0.62180 0.62729 0.63324 0.64615 0.65077 Alpha virt. eigenvalues -- 0.65502 0.66609 0.67264 0.68326 0.68649 Alpha virt. eigenvalues -- 0.69782 0.70845 0.71632 0.73026 0.73546 Alpha virt. eigenvalues -- 0.74060 0.74613 0.75199 0.75895 0.76317 Alpha virt. eigenvalues -- 0.76815 0.77449 0.77987 0.79423 0.80054 Alpha virt. eigenvalues -- 0.80901 0.81661 0.82503 0.83094 0.83472 Alpha virt. eigenvalues -- 0.83624 0.84406 0.84738 0.85271 0.86019 Alpha virt. eigenvalues -- 0.86247 0.87128 0.88365 0.88938 0.89586 Alpha virt. eigenvalues -- 0.89997 0.90597 0.91175 0.91610 0.92457 Alpha virt. eigenvalues -- 0.93067 0.94006 0.94198 0.94837 0.95774 Alpha virt. eigenvalues -- 0.95909 0.96729 0.98031 0.98612 0.99155 Alpha virt. eigenvalues -- 0.99784 1.00240 1.00806 1.01378 1.01823 Alpha virt. eigenvalues -- 1.02942 1.03604 1.03855 1.04263 1.05004 Alpha virt. eigenvalues -- 1.06059 1.06751 1.07235 1.08339 1.09737 Alpha virt. eigenvalues -- 1.09871 1.10118 1.10898 1.11991 1.12195 Alpha virt. eigenvalues -- 1.12802 1.13845 1.14766 1.15076 1.15459 Alpha virt. eigenvalues -- 1.16681 1.17104 1.17173 1.17495 1.18741 Alpha virt. eigenvalues -- 1.19533 1.19834 1.20891 1.21369 1.22015 Alpha virt. eigenvalues -- 1.23077 1.23683 1.23946 1.24860 1.26200 Alpha virt. eigenvalues -- 1.27256 1.27803 1.29456 1.30032 1.30136 Alpha virt. eigenvalues -- 1.31684 1.32180 1.32728 1.33422 1.34513 Alpha virt. eigenvalues -- 1.35526 1.35758 1.36987 1.37476 1.38685 Alpha virt. eigenvalues -- 1.40235 1.40840 1.41294 1.43490 1.44042 Alpha virt. eigenvalues -- 1.44930 1.45167 1.45405 1.46239 1.46700 Alpha virt. eigenvalues -- 1.47828 1.48544 1.48702 1.49529 1.50429 Alpha virt. eigenvalues -- 1.52408 1.52643 1.53208 1.54449 1.55284 Alpha virt. eigenvalues -- 1.55748 1.56545 1.57055 1.57649 1.58145 Alpha virt. eigenvalues -- 1.58339 1.59372 1.60622 1.60885 1.62056 Alpha virt. eigenvalues -- 1.62405 1.62953 1.63386 1.64306 1.64736 Alpha virt. eigenvalues -- 1.65495 1.66019 1.67218 1.69575 1.70025 Alpha virt. eigenvalues -- 1.71141 1.71614 1.72068 1.73354 1.74164 Alpha virt. eigenvalues -- 1.75066 1.75589 1.75695 1.76989 1.77750 Alpha virt. eigenvalues -- 1.79220 1.80052 1.80785 1.81308 1.82044 Alpha virt. eigenvalues -- 1.82282 1.83883 1.84111 1.85113 1.86101 Alpha virt. eigenvalues -- 1.86812 1.87438 1.87938 1.88896 1.90282 Alpha virt. eigenvalues -- 1.91652 1.92103 1.93283 1.95355 1.96078 Alpha virt. eigenvalues -- 1.96878 1.98517 1.99479 1.99811 2.02021 Alpha virt. eigenvalues -- 2.02704 2.03569 2.04328 2.04953 2.05952 Alpha virt. eigenvalues -- 2.06345 2.07784 2.08849 2.10478 2.10807 Alpha virt. eigenvalues -- 2.12005 2.12447 2.13461 2.14415 2.16130 Alpha virt. eigenvalues -- 2.17343 2.18002 2.18399 2.20026 2.20231 Alpha virt. eigenvalues -- 2.21483 2.23305 2.23840 2.25009 2.25970 Alpha virt. eigenvalues -- 2.26574 2.28466 2.29629 2.30986 2.31185 Alpha virt. eigenvalues -- 2.32651 2.33378 2.33755 2.37106 2.38011 Alpha virt. eigenvalues -- 2.38836 2.40568 2.41252 2.42495 2.44278 Alpha virt. eigenvalues -- 2.45836 2.47393 2.49165 2.51140 2.53785 Alpha virt. eigenvalues -- 2.54591 2.55361 2.55825 2.56948 2.57541 Alpha virt. eigenvalues -- 2.59975 2.62192 2.63708 2.64950 2.66520 Alpha virt. eigenvalues -- 2.67739 2.70805 2.71499 2.71850 2.73817 Alpha virt. eigenvalues -- 2.75381 2.77635 2.80462 2.81987 2.82136 Alpha virt. eigenvalues -- 2.83494 2.86474 2.88062 2.88762 2.91833 Alpha virt. eigenvalues -- 2.93996 2.95032 2.96758 2.98971 3.02246 Alpha virt. eigenvalues -- 3.03271 3.04381 3.06202 3.08401 3.09850 Alpha virt. eigenvalues -- 3.13052 3.14391 3.17004 3.20874 3.21493 Alpha virt. eigenvalues -- 3.22411 3.23757 3.26508 3.27351 3.28019 Alpha virt. eigenvalues -- 3.29314 3.30116 3.32201 3.34685 3.35904 Alpha virt. eigenvalues -- 3.36661 3.37577 3.40021 3.42965 3.43402 Alpha virt. eigenvalues -- 3.43858 3.45172 3.47567 3.49163 3.49679 Alpha virt. eigenvalues -- 3.50896 3.52119 3.52675 3.54544 3.55637 Alpha virt. eigenvalues -- 3.56589 3.57947 3.59069 3.59785 3.61520 Alpha virt. eigenvalues -- 3.63582 3.64160 3.65640 3.67015 3.68022 Alpha virt. eigenvalues -- 3.69135 3.71119 3.72288 3.74071 3.74550 Alpha virt. eigenvalues -- 3.75434 3.76856 3.79355 3.79994 3.80603 Alpha virt. eigenvalues -- 3.81870 3.82584 3.85088 3.86832 3.88639 Alpha virt. eigenvalues -- 3.89344 3.90878 3.92016 3.93274 3.94218 Alpha virt. eigenvalues -- 3.95066 3.96332 3.97590 3.99294 4.01380 Alpha virt. eigenvalues -- 4.01551 4.03151 4.03791 4.05015 4.05801 Alpha virt. eigenvalues -- 4.06854 4.09179 4.09983 4.10325 4.12121 Alpha virt. eigenvalues -- 4.14241 4.14634 4.15574 4.16976 4.18458 Alpha virt. eigenvalues -- 4.20338 4.21556 4.22998 4.25110 4.26574 Alpha virt. eigenvalues -- 4.28088 4.30744 4.32351 4.33959 4.36025 Alpha virt. eigenvalues -- 4.36124 4.40782 4.41767 4.43004 4.43543 Alpha virt. eigenvalues -- 4.44684 4.47624 4.48077 4.49114 4.51275 Alpha virt. eigenvalues -- 4.52087 4.53532 4.54769 4.56633 4.57457 Alpha virt. eigenvalues -- 4.59204 4.60155 4.61041 4.63416 4.64076 Alpha virt. eigenvalues -- 4.66515 4.66960 4.67873 4.70434 4.71446 Alpha virt. eigenvalues -- 4.73316 4.77163 4.78510 4.78860 4.81453 Alpha virt. eigenvalues -- 4.82926 4.84541 4.86674 4.88563 4.90021 Alpha virt. eigenvalues -- 4.90992 4.92520 4.94809 4.98693 4.99003 Alpha virt. eigenvalues -- 5.00485 5.01190 5.01963 5.03490 5.04729 Alpha virt. eigenvalues -- 5.06520 5.06931 5.09525 5.12198 5.13237 Alpha virt. eigenvalues -- 5.15185 5.15942 5.17095 5.19351 5.20359 Alpha virt. eigenvalues -- 5.21580 5.23879 5.25186 5.26428 5.27487 Alpha virt. eigenvalues -- 5.30453 5.31244 5.31978 5.34516 5.35322 Alpha virt. eigenvalues -- 5.36507 5.39909 5.41939 5.44387 5.48115 Alpha virt. eigenvalues -- 5.49798 5.53043 5.55519 5.56110 5.58733 Alpha virt. eigenvalues -- 5.60980 5.64322 5.65745 5.67458 5.71168 Alpha virt. eigenvalues -- 5.72413 5.82191 5.85426 5.85706 5.87679 Alpha virt. eigenvalues -- 5.89545 5.91579 5.92969 5.97171 5.98353 Alpha virt. eigenvalues -- 5.99093 6.03602 6.04657 6.08666 6.10757 Alpha virt. eigenvalues -- 6.18830 6.21002 6.26963 6.28374 6.32729 Alpha virt. eigenvalues -- 6.33859 6.39817 6.40840 6.43077 6.43424 Alpha virt. eigenvalues -- 6.48754 6.49769 6.51546 6.56450 6.57398 Alpha virt. eigenvalues -- 6.59421 6.60580 6.64029 6.65072 6.65974 Alpha virt. eigenvalues -- 6.69857 6.73319 6.76242 6.76927 6.77792 Alpha virt. eigenvalues -- 6.82331 6.85992 6.88221 6.92540 6.95980 Alpha virt. eigenvalues -- 6.97943 7.00260 7.00659 7.02845 7.03577 Alpha virt. eigenvalues -- 7.06871 7.12028 7.13875 7.18070 7.20058 Alpha virt. eigenvalues -- 7.21347 7.25269 7.30999 7.34959 7.38352 Alpha virt. eigenvalues -- 7.42666 7.46844 7.48732 7.63923 7.78094 Alpha virt. eigenvalues -- 7.78575 7.83768 7.98793 8.26652 8.35568 Alpha virt. eigenvalues -- 8.42064 13.80361 15.14967 15.51827 15.62225 Alpha virt. eigenvalues -- 17.40162 17.53080 17.74083 18.17799 19.24222 Beta occ. eigenvalues -- -19.37429 -19.31403 -19.30883 -19.30006 -10.36774 Beta occ. eigenvalues -- -10.34959 -10.30174 -10.29741 -10.28874 -1.29032 Beta occ. eigenvalues -- -1.23212 -1.01771 -0.97166 -0.88863 -0.85106 Beta occ. eigenvalues -- -0.80763 -0.72129 -0.67916 -0.63463 -0.62398 Beta occ. eigenvalues -- -0.59220 -0.56540 -0.55699 -0.54549 -0.53775 Beta occ. eigenvalues -- -0.51384 -0.49468 -0.48420 -0.47372 -0.47053 Beta occ. eigenvalues -- -0.45945 -0.43426 -0.42968 -0.37928 -0.35774 Beta occ. eigenvalues -- -0.35475 Beta virt. eigenvalues -- -0.04668 0.02506 0.03453 0.03504 0.04424 Beta virt. eigenvalues -- 0.05256 0.05447 0.05952 0.06261 0.06907 Beta virt. eigenvalues -- 0.07892 0.08199 0.10217 0.10452 0.10732 Beta virt. eigenvalues -- 0.11034 0.11436 0.11841 0.12226 0.12435 Beta virt. eigenvalues -- 0.13242 0.13776 0.13916 0.14338 0.14945 Beta virt. eigenvalues -- 0.15357 0.15441 0.15815 0.16364 0.17498 Beta virt. eigenvalues -- 0.17645 0.17982 0.19136 0.19755 0.20251 Beta virt. eigenvalues -- 0.20804 0.20951 0.22033 0.22264 0.22715 Beta virt. eigenvalues -- 0.23355 0.23712 0.24411 0.24826 0.25120 Beta virt. eigenvalues -- 0.25407 0.26201 0.26684 0.27464 0.27878 Beta virt. eigenvalues -- 0.28426 0.28831 0.29052 0.29387 0.29786 Beta virt. eigenvalues -- 0.30408 0.31095 0.31263 0.31909 0.32654 Beta virt. eigenvalues -- 0.32695 0.33461 0.33675 0.34031 0.35390 Beta virt. eigenvalues -- 0.35591 0.35935 0.36268 0.37112 0.37130 Beta virt. eigenvalues -- 0.38202 0.38233 0.39049 0.39293 0.39747 Beta virt. eigenvalues -- 0.40230 0.40929 0.41075 0.41660 0.42122 Beta virt. eigenvalues -- 0.42517 0.42704 0.43678 0.44192 0.44649 Beta virt. eigenvalues -- 0.44945 0.45450 0.45911 0.46105 0.46747 Beta virt. eigenvalues -- 0.47218 0.48126 0.48816 0.49447 0.49943 Beta virt. eigenvalues -- 0.50521 0.51329 0.51693 0.52093 0.52332 Beta virt. eigenvalues -- 0.52721 0.53538 0.53587 0.54122 0.55437 Beta virt. eigenvalues -- 0.55729 0.55929 0.56706 0.57373 0.57567 Beta virt. eigenvalues -- 0.58006 0.58881 0.59234 0.60558 0.60687 Beta virt. eigenvalues -- 0.61768 0.62217 0.62748 0.63335 0.64769 Beta virt. eigenvalues -- 0.65099 0.65598 0.66660 0.67310 0.68374 Beta virt. eigenvalues -- 0.68725 0.69819 0.70885 0.71685 0.73099 Beta virt. eigenvalues -- 0.73567 0.74099 0.74645 0.75277 0.75944 Beta virt. eigenvalues -- 0.76376 0.76898 0.77539 0.78029 0.79467 Beta virt. eigenvalues -- 0.80090 0.80929 0.81685 0.82534 0.83118 Beta virt. eigenvalues -- 0.83512 0.83681 0.84540 0.84784 0.85356 Beta virt. eigenvalues -- 0.86076 0.86350 0.87174 0.88477 0.89009 Beta virt. eigenvalues -- 0.89684 0.90126 0.90655 0.91302 0.91712 Beta virt. eigenvalues -- 0.92468 0.93153 0.94059 0.94266 0.95058 Beta virt. eigenvalues -- 0.95845 0.95985 0.96760 0.98079 0.98713 Beta virt. eigenvalues -- 0.99225 1.00086 1.00281 1.00893 1.01402 Beta virt. eigenvalues -- 1.01903 1.03059 1.03773 1.03916 1.04336 Beta virt. eigenvalues -- 1.05246 1.06119 1.06777 1.07287 1.08483 Beta virt. eigenvalues -- 1.09778 1.09938 1.10201 1.11000 1.12022 Beta virt. eigenvalues -- 1.12212 1.12863 1.13913 1.14818 1.15105 Beta virt. eigenvalues -- 1.15572 1.16709 1.17130 1.17215 1.17584 Beta virt. eigenvalues -- 1.18768 1.19565 1.19888 1.20966 1.21497 Beta virt. eigenvalues -- 1.22074 1.23082 1.23725 1.24003 1.24932 Beta virt. eigenvalues -- 1.26246 1.27351 1.27898 1.29531 1.30039 Beta virt. eigenvalues -- 1.30154 1.31714 1.32302 1.32891 1.33519 Beta virt. eigenvalues -- 1.34596 1.35650 1.35874 1.37044 1.37502 Beta virt. eigenvalues -- 1.38763 1.40301 1.40905 1.41405 1.43537 Beta virt. eigenvalues -- 1.44125 1.44968 1.45309 1.45616 1.46347 Beta virt. eigenvalues -- 1.46837 1.47935 1.48669 1.48727 1.49646 Beta virt. eigenvalues -- 1.50547 1.52466 1.52681 1.53273 1.54514 Beta virt. eigenvalues -- 1.55334 1.55790 1.56632 1.57108 1.57682 Beta virt. eigenvalues -- 1.58210 1.58393 1.59412 1.60658 1.60927 Beta virt. eigenvalues -- 1.62127 1.62529 1.63012 1.63456 1.64410 Beta virt. eigenvalues -- 1.64777 1.65567 1.66082 1.67279 1.69635 Beta virt. eigenvalues -- 1.70083 1.71223 1.71711 1.72138 1.73433 Beta virt. eigenvalues -- 1.74298 1.75108 1.75662 1.75737 1.77058 Beta virt. eigenvalues -- 1.77807 1.79261 1.80144 1.80881 1.81452 Beta virt. eigenvalues -- 1.82149 1.82372 1.84047 1.84198 1.85286 Beta virt. eigenvalues -- 1.86216 1.86989 1.87640 1.88040 1.89003 Beta virt. eigenvalues -- 1.90430 1.91734 1.92265 1.93366 1.95424 Beta virt. eigenvalues -- 1.96171 1.97127 1.98622 1.99764 1.99950 Beta virt. eigenvalues -- 2.02096 2.02813 2.03666 2.04521 2.05134 Beta virt. eigenvalues -- 2.06097 2.06536 2.07939 2.09046 2.10625 Beta virt. eigenvalues -- 2.11003 2.12089 2.12654 2.13558 2.14711 Beta virt. eigenvalues -- 2.16302 2.17608 2.18234 2.18535 2.20244 Beta virt. eigenvalues -- 2.20618 2.22055 2.23528 2.24195 2.25285 Beta virt. eigenvalues -- 2.26449 2.26623 2.29012 2.29788 2.31152 Beta virt. eigenvalues -- 2.31402 2.32914 2.33695 2.34219 2.37350 Beta virt. eigenvalues -- 2.38256 2.39254 2.40734 2.41583 2.42691 Beta virt. eigenvalues -- 2.44691 2.46114 2.47675 2.49262 2.51599 Beta virt. eigenvalues -- 2.54017 2.54808 2.55736 2.55953 2.57175 Beta virt. eigenvalues -- 2.57886 2.60405 2.62517 2.64016 2.65287 Beta virt. eigenvalues -- 2.66829 2.67998 2.71169 2.71585 2.72390 Beta virt. eigenvalues -- 2.74480 2.75728 2.77849 2.80670 2.82183 Beta virt. eigenvalues -- 2.82400 2.83703 2.86788 2.88369 2.88989 Beta virt. eigenvalues -- 2.92061 2.94303 2.95428 2.97032 2.99313 Beta virt. eigenvalues -- 3.02473 3.03518 3.04476 3.06477 3.08714 Beta virt. eigenvalues -- 3.10194 3.13301 3.14436 3.17165 3.20991 Beta virt. eigenvalues -- 3.21568 3.22598 3.23809 3.26645 3.27724 Beta virt. eigenvalues -- 3.28388 3.29804 3.30299 3.32257 3.34852 Beta virt. eigenvalues -- 3.36192 3.36756 3.37765 3.40199 3.43039 Beta virt. eigenvalues -- 3.43682 3.43895 3.45350 3.47801 3.49334 Beta virt. eigenvalues -- 3.49789 3.51023 3.52294 3.52750 3.54674 Beta virt. eigenvalues -- 3.55701 3.56662 3.58052 3.59106 3.59942 Beta virt. eigenvalues -- 3.61675 3.63680 3.64251 3.65722 3.67076 Beta virt. eigenvalues -- 3.68140 3.69218 3.71154 3.72352 3.74140 Beta virt. eigenvalues -- 3.74682 3.75495 3.76902 3.79419 3.80071 Beta virt. eigenvalues -- 3.80636 3.81931 3.82602 3.85165 3.86897 Beta virt. eigenvalues -- 3.88711 3.89369 3.91001 3.92079 3.93311 Beta virt. eigenvalues -- 3.94245 3.95118 3.96393 3.97681 3.99382 Beta virt. eigenvalues -- 4.01443 4.01595 4.03241 4.03805 4.05050 Beta virt. eigenvalues -- 4.05876 4.06950 4.09224 4.10049 4.10369 Beta virt. eigenvalues -- 4.12176 4.14283 4.14662 4.15621 4.17115 Beta virt. eigenvalues -- 4.18494 4.20379 4.21648 4.23090 4.25176 Beta virt. eigenvalues -- 4.26616 4.28140 4.30913 4.32405 4.34099 Beta virt. eigenvalues -- 4.36166 4.36533 4.40961 4.41975 4.43383 Beta virt. eigenvalues -- 4.43607 4.45016 4.47722 4.48215 4.49148 Beta virt. eigenvalues -- 4.51343 4.52131 4.53667 4.54976 4.56875 Beta virt. eigenvalues -- 4.57551 4.59826 4.60247 4.61306 4.63550 Beta virt. eigenvalues -- 4.64385 4.66673 4.67215 4.67986 4.70744 Beta virt. eigenvalues -- 4.71594 4.74398 4.77353 4.78649 4.79120 Beta virt. eigenvalues -- 4.81664 4.83127 4.84613 4.87064 4.88728 Beta virt. eigenvalues -- 4.90221 4.91362 4.92861 4.95464 4.98771 Beta virt. eigenvalues -- 4.99062 5.00596 5.01639 5.02009 5.03514 Beta virt. eigenvalues -- 5.04909 5.06653 5.07005 5.09575 5.12258 Beta virt. eigenvalues -- 5.13279 5.15355 5.15988 5.17332 5.19438 Beta virt. eigenvalues -- 5.20417 5.21685 5.24027 5.25208 5.26501 Beta virt. eigenvalues -- 5.27548 5.30618 5.31289 5.32085 5.34563 Beta virt. eigenvalues -- 5.35395 5.36556 5.40027 5.42029 5.44431 Beta virt. eigenvalues -- 5.48146 5.49926 5.53093 5.55573 5.56131 Beta virt. eigenvalues -- 5.58768 5.61062 5.64384 5.65867 5.67557 Beta virt. eigenvalues -- 5.71770 5.72549 5.82293 5.85494 5.86004 Beta virt. eigenvalues -- 5.87755 5.89629 5.91643 5.93066 5.97434 Beta virt. eigenvalues -- 5.98497 6.00154 6.04262 6.05695 6.08970 Beta virt. eigenvalues -- 6.11465 6.19297 6.21664 6.27634 6.29429 Beta virt. eigenvalues -- 6.34438 6.35831 6.40242 6.41587 6.44097 Beta virt. eigenvalues -- 6.44639 6.48842 6.50762 6.52018 6.56711 Beta virt. eigenvalues -- 6.57929 6.60877 6.60957 6.65120 6.66521 Beta virt. eigenvalues -- 6.67948 6.71559 6.74511 6.76862 6.77786 Beta virt. eigenvalues -- 6.78945 6.82971 6.89705 6.91794 6.94529 Beta virt. eigenvalues -- 6.96835 6.98796 7.00656 7.01051 7.04642 Beta virt. eigenvalues -- 7.05799 7.08415 7.12829 7.14372 7.19227 Beta virt. eigenvalues -- 7.21858 7.23732 7.26425 7.32663 7.36352 Beta virt. eigenvalues -- 7.39203 7.43714 7.47160 7.51484 7.64036 Beta virt. eigenvalues -- 7.78541 7.79370 7.83863 8.00231 8.26777 Beta virt. eigenvalues -- 8.36626 8.42115 13.82861 15.15149 15.52435 Beta virt. eigenvalues -- 15.62971 17.40155 17.53112 17.74075 18.17823 Beta virt. eigenvalues -- 19.24260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.350141 0.356814 -0.003433 -0.007967 0.029556 0.004578 2 C 0.356814 6.131501 0.343953 0.513078 -0.304401 -0.144108 3 H -0.003433 0.343953 0.417889 -0.019074 -0.015309 -0.000093 4 H -0.007967 0.513078 -0.019074 0.424602 -0.087047 -0.051066 5 C 0.029556 -0.304401 -0.015309 -0.087047 5.835221 0.439671 6 H 0.004578 -0.144108 -0.000093 -0.051066 0.439671 0.693253 7 C 0.006267 0.097389 -0.027858 0.011578 -0.086397 -0.110295 8 H -0.015748 0.030745 0.005085 0.007675 -0.168865 -0.059591 9 H 0.003413 0.021895 0.002209 0.002404 -0.101328 -0.058551 10 C -0.010705 -0.064041 -0.014904 0.007817 0.110469 -0.020431 11 H -0.002586 -0.003845 -0.026984 0.003564 0.008548 0.002382 12 C 0.004466 -0.004067 0.001507 -0.003301 0.003100 0.011471 13 H 0.001342 0.001210 0.000767 -0.000419 0.003044 0.000974 14 H -0.000519 -0.002213 -0.000894 -0.000022 0.010935 0.000906 15 H 0.000126 -0.000686 -0.000031 -0.000169 0.000405 0.000352 16 O -0.007200 0.083141 0.023408 0.026548 -0.106156 -0.119436 17 O 0.000766 -0.013077 -0.005509 -0.002576 -0.010980 -0.005771 18 H 0.000219 0.006962 0.000325 -0.000545 -0.024064 0.005406 19 O 0.001069 0.012245 0.005821 -0.000017 -0.015569 0.009798 20 O 0.000126 0.006024 0.000633 0.000293 0.008318 0.003151 7 8 9 10 11 12 1 H 0.006267 -0.015748 0.003413 -0.010705 -0.002586 0.004466 2 C 0.097389 0.030745 0.021895 -0.064041 -0.003845 -0.004067 3 H -0.027858 0.005085 0.002209 -0.014904 -0.026984 0.001507 4 H 0.011578 0.007675 0.002404 0.007817 0.003564 -0.003301 5 C -0.086397 -0.168865 -0.101328 0.110469 0.008548 0.003100 6 H -0.110295 -0.059591 -0.058551 -0.020431 0.002382 0.011471 7 C 5.876272 0.253735 0.460083 -0.081017 -0.080148 0.117185 8 H 0.253735 0.715901 -0.120090 -0.035816 0.000035 -0.012592 9 H 0.460083 -0.120090 0.769153 0.033166 0.005611 -0.089642 10 C -0.081017 -0.035816 0.033166 5.964255 0.350300 -0.489206 11 H -0.080148 0.000035 0.005611 0.350300 0.549455 -0.134350 12 C 0.117185 -0.012592 -0.089642 -0.489206 -0.134350 6.417567 13 H 0.009685 -0.015658 0.005384 -0.005440 -0.000550 0.390080 14 H -0.026783 0.011468 -0.044525 -0.056792 0.000642 0.425983 15 H 0.001363 0.002002 -0.001053 -0.028576 -0.020052 0.445935 16 O 0.018454 0.009274 -0.006672 0.024497 -0.005270 0.001216 17 O -0.025932 0.015719 -0.022109 -0.007518 -0.001943 0.000712 18 H 0.002385 0.005610 -0.013279 0.008821 0.001571 0.002359 19 O 0.026569 -0.017043 0.004705 -0.275612 0.067948 0.057580 20 O -0.030340 0.009905 -0.038999 -0.091300 -0.016898 0.042548 13 14 15 16 17 18 1 H 0.001342 -0.000519 0.000126 -0.007200 0.000766 0.000219 2 C 0.001210 -0.002213 -0.000686 0.083141 -0.013077 0.006962 3 H 0.000767 -0.000894 -0.000031 0.023408 -0.005509 0.000325 4 H -0.000419 -0.000022 -0.000169 0.026548 -0.002576 -0.000545 5 C 0.003044 0.010935 0.000405 -0.106156 -0.010980 -0.024064 6 H 0.000974 0.000906 0.000352 -0.119436 -0.005771 0.005406 7 C 0.009685 -0.026783 0.001363 0.018454 -0.025932 0.002385 8 H -0.015658 0.011468 0.002002 0.009274 0.015719 0.005610 9 H 0.005384 -0.044525 -0.001053 -0.006672 -0.022109 -0.013279 10 C -0.005440 -0.056792 -0.028576 0.024497 -0.007518 0.008821 11 H -0.000550 0.000642 -0.020052 -0.005270 -0.001943 0.001571 12 C 0.390080 0.425983 0.445935 0.001216 0.000712 0.002359 13 H 0.346560 -0.010948 0.002743 -0.000376 0.000013 -0.000309 14 H -0.010948 0.403856 -0.007177 0.000656 0.000173 0.001120 15 H 0.002743 -0.007177 0.374609 0.000193 0.000029 0.000190 16 O -0.000376 0.000656 0.000193 8.747218 -0.234633 0.030792 17 O 0.000013 0.000173 0.000029 -0.234633 8.577001 0.175054 18 H -0.000309 0.001120 0.000190 0.030792 0.175054 0.524848 19 O -0.003417 0.015978 -0.015142 -0.016561 0.005496 0.000955 20 O -0.001851 0.024872 0.006007 0.009231 -0.012621 -0.000176 19 20 1 H 0.001069 0.000126 2 C 0.012245 0.006024 3 H 0.005821 0.000633 4 H -0.000017 0.000293 5 C -0.015569 0.008318 6 H 0.009798 0.003151 7 C 0.026569 -0.030340 8 H -0.017043 0.009905 9 H 0.004705 -0.038999 10 C -0.275612 -0.091300 11 H 0.067948 -0.016898 12 C 0.057580 0.042548 13 H -0.003417 -0.001851 14 H 0.015978 0.024872 15 H -0.015142 0.006007 16 O -0.016561 0.009231 17 O 0.005496 -0.012621 18 H 0.000955 -0.000176 19 O 8.666017 -0.291986 20 O -0.291986 8.791217 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.000320 0.000414 -0.000353 0.000607 -0.000084 -0.000486 2 C 0.000414 -0.004551 -0.001401 -0.000032 0.005780 -0.000941 3 H -0.000353 -0.001401 0.000151 -0.000159 0.001333 0.000391 4 H 0.000607 -0.000032 -0.000159 -0.000115 0.000474 -0.000565 5 C -0.000084 0.005780 0.001333 0.000474 -0.004353 -0.000253 6 H -0.000486 -0.000941 0.000391 -0.000565 -0.000253 0.003841 7 C 0.000318 -0.002154 -0.000544 -0.000100 0.002936 0.002222 8 H -0.000541 0.000474 -0.000597 0.000395 -0.003289 -0.005201 9 H 0.000311 -0.001894 0.000052 -0.000281 0.005794 0.003968 10 C 0.000423 0.002460 0.000885 -0.000097 -0.004752 -0.002388 11 H -0.000187 0.001413 0.000061 0.000156 -0.001977 0.000055 12 C 0.000016 0.002354 0.000795 0.000070 -0.002414 -0.000103 13 H -0.000050 -0.000454 -0.000114 -0.000010 0.000486 0.000043 14 H 0.000024 0.000430 0.000076 0.000015 -0.000531 -0.000113 15 H 0.000004 0.000060 0.000043 -0.000003 -0.000022 0.000007 16 O 0.000059 0.000281 0.000056 -0.000267 -0.000210 -0.000044 17 O -0.000060 -0.000124 -0.000158 0.000158 0.000740 -0.000686 18 H 0.000024 0.000085 0.000088 -0.000021 -0.001437 0.000444 19 O -0.000023 -0.002492 -0.000019 -0.000316 -0.004489 0.002168 20 O -0.000050 -0.000991 -0.000487 0.000034 0.005504 -0.001774 7 8 9 10 11 12 1 H 0.000318 -0.000541 0.000311 0.000423 -0.000187 0.000016 2 C -0.002154 0.000474 -0.001894 0.002460 0.001413 0.002354 3 H -0.000544 -0.000597 0.000052 0.000885 0.000061 0.000795 4 H -0.000100 0.000395 -0.000281 -0.000097 0.000156 0.000070 5 C 0.002936 -0.003289 0.005794 -0.004752 -0.001977 -0.002414 6 H 0.002222 -0.005201 0.003968 -0.002388 0.000055 -0.000103 7 C 0.013943 -0.016579 0.004585 0.004111 0.001714 0.005307 8 H -0.016579 0.036413 -0.024186 0.010706 -0.002395 0.001225 9 H 0.004585 -0.024186 0.019069 -0.008695 0.001777 0.004174 10 C 0.004111 0.010706 -0.008695 -0.044316 -0.007436 0.017652 11 H 0.001714 -0.002395 0.001777 -0.007436 0.006639 -0.003100 12 C 0.005307 0.001225 0.004174 0.017652 -0.003100 -0.002373 13 H -0.000497 -0.002267 0.000832 -0.003728 0.002737 0.005127 14 H 0.000205 0.002791 -0.001743 0.006633 -0.001611 -0.005975 15 H 0.000018 0.000808 -0.000642 -0.003702 -0.002574 0.002844 16 O -0.001250 0.001605 -0.002034 0.001207 -0.001220 0.000240 17 O 0.000806 0.000444 -0.000406 0.000032 0.000212 -0.000136 18 H 0.001775 -0.000773 0.001499 -0.001590 0.000114 -0.000364 19 O 0.004647 -0.004874 0.005366 -0.014938 0.005228 -0.007443 20 O -0.010368 0.004089 -0.008172 0.043633 0.002891 -0.014356 13 14 15 16 17 18 1 H -0.000050 0.000024 0.000004 0.000059 -0.000060 0.000024 2 C -0.000454 0.000430 0.000060 0.000281 -0.000124 0.000085 3 H -0.000114 0.000076 0.000043 0.000056 -0.000158 0.000088 4 H -0.000010 0.000015 -0.000003 -0.000267 0.000158 -0.000021 5 C 0.000486 -0.000531 -0.000022 -0.000210 0.000740 -0.001437 6 H 0.000043 -0.000113 0.000007 -0.000044 -0.000686 0.000444 7 C -0.000497 0.000205 0.000018 -0.001250 0.000806 0.001775 8 H -0.002267 0.002791 0.000808 0.001605 0.000444 -0.000773 9 H 0.000832 -0.001743 -0.000642 -0.002034 -0.000406 0.001499 10 C -0.003728 0.006633 -0.003702 0.001207 0.000032 -0.001590 11 H 0.002737 -0.001611 -0.002574 -0.001220 0.000212 0.000114 12 C 0.005127 -0.005975 0.002844 0.000240 -0.000136 -0.000364 13 H -0.001588 0.000785 -0.002085 -0.000090 -0.000003 0.000049 14 H 0.000785 -0.000704 0.001857 0.000167 -0.000001 -0.000172 15 H -0.002085 0.001857 0.003629 0.000118 -0.000021 -0.000034 16 O -0.000090 0.000167 0.000118 0.009997 -0.002381 -0.000835 17 O -0.000003 -0.000001 -0.000021 -0.002381 0.014502 0.003569 18 H 0.000049 -0.000172 -0.000034 -0.000835 0.003569 -0.006471 19 O -0.000939 0.001356 0.003415 -0.007578 0.000712 0.004131 20 O 0.001890 -0.006716 -0.003300 0.008142 -0.002937 -0.007730 19 20 1 H -0.000023 -0.000050 2 C -0.002492 -0.000991 3 H -0.000019 -0.000487 4 H -0.000316 0.000034 5 C -0.004489 0.005504 6 H 0.002168 -0.001774 7 C 0.004647 -0.010368 8 H -0.004874 0.004089 9 H 0.005366 -0.008172 10 C -0.014938 0.043633 11 H 0.005228 0.002891 12 C -0.007443 -0.014356 13 H -0.000939 0.001890 14 H 0.001356 -0.006716 15 H 0.003415 -0.003300 16 O -0.007578 0.008142 17 O 0.000712 -0.002937 18 H 0.004131 -0.007730 19 O 0.528741 -0.180568 20 O -0.180568 0.819794 Mulliken charges and spin densities: 1 2 1 H 0.289277 0.000047 2 C -1.068520 -0.001281 3 H 0.312490 0.000099 4 H 0.174645 -0.000057 5 C 0.470848 -0.000766 6 H 0.397398 0.000587 7 C -0.412197 0.011097 8 H 0.378249 -0.001750 9 H 0.188228 -0.000625 10 C 0.682034 -0.003901 11 H 0.302571 0.002497 12 C -1.188551 0.003540 13 H 0.277164 0.000126 14 H 0.253285 -0.003225 15 H 0.238930 0.000423 16 O -0.478324 0.005963 17 O -0.432292 0.014263 18 H 0.271756 -0.007650 19 O -0.238836 0.332084 20 O -0.418154 0.648530 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.292109 -0.001193 5 C 0.868246 -0.000178 7 C 0.154280 0.008721 10 C 0.984604 -0.001404 12 C -0.419171 0.000863 16 O -0.478324 0.005963 17 O -0.160537 0.006613 19 O -0.238836 0.332084 20 O -0.418154 0.648530 APT charges: 1 1 H -0.000320 2 C 0.000979 3 H 0.007016 4 H 0.005688 5 C 0.472063 6 H -0.063016 7 C -0.060266 8 H 0.005044 9 H 0.017084 10 C 0.389112 11 H -0.017101 12 C -0.007217 13 H 0.013266 14 H 0.016122 15 H -0.001205 16 O -0.329332 17 O -0.308065 18 H 0.263812 19 O -0.226045 20 O -0.177619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.013362 5 C 0.409047 7 C -0.038138 10 C 0.372011 12 C 0.020966 16 O -0.329332 17 O -0.044253 19 O -0.226045 20 O -0.177619 Electronic spatial extent (au): = 1276.0241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6846 Y= -3.9042 Z= 0.9886 Tot= 4.3655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.1478 YY= -54.6010 ZZ= -55.1067 XY= 1.3051 XZ= 0.4347 YZ= 0.6528 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8626 YY= 0.6842 ZZ= 0.1784 XY= 1.3051 XZ= 0.4347 YZ= 0.6528 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.3825 YYY= 11.8944 ZZZ= -2.8553 XYY= 0.7463 XXY= -10.3631 XXZ= -0.7071 XZZ= 0.3667 YZZ= 1.9989 YYZ= 0.6449 XYZ= 2.5543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -880.7550 YYYY= -509.7514 ZZZZ= -194.7803 XXXY= 13.1074 XXXZ= -8.7790 YYYX= -5.2266 YYYZ= -2.5593 ZZZX= -5.5694 ZZZY= 1.0083 XXYY= -252.1195 XXZZ= -181.9743 YYZZ= -118.5942 XXYZ= -0.1579 YYXZ= 3.8288 ZZXY= 0.2693 N-N= 5.158354786350D+02 E-N=-2.198506131623D+03 KE= 4.950152772287D+02 Exact polarizability: 85.678 1.113 89.402 0.952 2.429 71.496 Approx polarizability: 82.300 1.741 97.413 0.438 5.341 84.602 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00000 0.01173 0.00419 0.00391 2 C(13) -0.00007 -0.08195 -0.02924 -0.02734 3 H(1) 0.00001 0.04537 0.01619 0.01513 4 H(1) -0.00001 -0.04896 -0.01747 -0.01633 5 C(13) -0.00070 -0.79015 -0.28194 -0.26356 6 H(1) 0.00047 2.10733 0.75195 0.70293 7 C(13) 0.00164 1.84550 0.65852 0.61559 8 H(1) -0.00047 -2.10022 -0.74941 -0.70056 9 H(1) -0.00020 -0.88259 -0.31493 -0.29440 10 C(13) -0.01071 -12.03576 -4.29466 -4.01470 11 H(1) -0.00019 -0.83849 -0.29920 -0.27969 12 C(13) 0.00661 7.42641 2.64993 2.47718 13 H(1) -0.00034 -1.50550 -0.53720 -0.50218 14 H(1) -0.00010 -0.43459 -0.15507 -0.14497 15 H(1) -0.00029 -1.30922 -0.46716 -0.43671 16 O(17) 0.00109 -0.66165 -0.23609 -0.22070 17 O(17) -0.00438 2.65402 0.94702 0.88528 18 H(1) -0.00156 -6.97291 -2.48811 -2.32591 19 O(17) 0.04410 -26.73219 -9.53871 -8.91690 20 O(17) 0.04030 -24.43065 -8.71746 -8.14919 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.000028 0.001330 -0.001301 2 Atom 0.001001 0.000870 -0.001871 3 Atom 0.000636 0.001514 -0.002150 4 Atom 0.001132 0.000058 -0.001190 5 Atom 0.003109 -0.000260 -0.002849 6 Atom 0.001444 -0.000587 -0.000858 7 Atom -0.000763 -0.005256 0.006019 8 Atom -0.002671 0.002834 -0.000162 9 Atom -0.004918 -0.001123 0.006041 10 Atom -0.007075 0.012113 -0.005038 11 Atom -0.007199 0.016592 -0.009393 12 Atom 0.007782 -0.006555 -0.001228 13 Atom -0.002274 0.004179 -0.001905 14 Atom -0.001912 0.001096 0.000816 15 Atom 0.004264 0.001054 -0.005319 16 Atom 0.037700 -0.019038 -0.018661 17 Atom 0.069701 -0.039457 -0.030245 18 Atom 0.029632 -0.014173 -0.015459 19 Atom 1.765231 -0.868267 -0.896964 20 Atom 2.774874 -1.403154 -1.371719 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001842 -0.000233 -0.000271 2 Atom 0.002901 -0.000023 0.000051 3 Atom 0.003576 0.001104 0.001392 4 Atom 0.001682 0.000139 0.000165 5 Atom 0.004476 -0.002644 -0.001765 6 Atom 0.002096 -0.002014 -0.001231 7 Atom 0.002959 -0.017903 -0.005295 8 Atom 0.001426 -0.001619 -0.004317 9 Atom 0.004484 -0.006012 -0.007519 10 Atom 0.000697 0.000244 -0.009371 11 Atom 0.002409 -0.000267 0.001223 12 Atom -0.007959 0.020766 -0.006407 13 Atom -0.002341 0.001762 -0.003491 14 Atom -0.006314 0.007098 -0.005483 15 Atom -0.007821 0.000411 -0.001007 16 Atom 0.012234 -0.013626 -0.004449 17 Atom 0.000970 -0.032444 0.000658 18 Atom -0.005667 -0.014477 0.002796 19 Atom -0.159724 -0.196701 -0.028801 20 Atom -0.234564 -0.321353 -0.004217 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0014 -0.726 -0.259 -0.242 0.5322 -0.2841 0.7975 1 H(1) Bbb -0.0013 -0.686 -0.245 -0.229 0.6257 -0.5026 -0.5966 Bcc 0.0026 1.412 0.504 0.471 0.5703 0.8165 -0.0897 Baa -0.0020 -0.267 -0.095 -0.089 -0.6382 0.6548 -0.4049 2 C(13) Bbb -0.0018 -0.248 -0.088 -0.083 -0.2853 0.2873 0.9144 Bcc 0.0038 0.515 0.184 0.172 0.7150 0.6991 0.0034 Baa -0.0027 -1.415 -0.505 -0.472 0.3224 -0.5371 0.7795 3 H(1) Bbb -0.0025 -1.312 -0.468 -0.438 0.6961 -0.4235 -0.5797 Bcc 0.0051 2.727 0.973 0.910 0.6415 0.7295 0.2374 Baa -0.0012 -0.662 -0.236 -0.221 0.3100 -0.5042 0.8061 4 H(1) Bbb -0.0011 -0.604 -0.216 -0.202 -0.5049 0.6311 0.5889 Bcc 0.0024 1.266 0.452 0.422 0.8056 0.5895 0.0589 Baa -0.0039 -0.518 -0.185 -0.173 0.3045 0.0864 0.9486 5 C(13) Bbb -0.0034 -0.450 -0.161 -0.150 -0.5396 0.8363 0.0970 Bcc 0.0072 0.968 0.345 0.323 0.7849 0.5414 -0.3013 Baa -0.0020 -1.081 -0.386 -0.361 0.4665 0.0741 0.8814 6 H(1) Bbb -0.0019 -1.012 -0.361 -0.337 -0.4510 0.8771 0.1649 Bcc 0.0039 2.093 0.747 0.698 0.7609 0.4745 -0.4426 Baa -0.0157 -2.110 -0.753 -0.704 0.7529 0.1150 0.6480 7 C(13) Bbb -0.0064 -0.863 -0.308 -0.288 -0.2250 0.9703 0.0892 Bcc 0.0221 2.972 1.061 0.991 -0.6185 -0.2129 0.7564 Baa -0.0037 -1.962 -0.700 -0.655 0.6627 0.3076 0.6828 8 H(1) Bbb -0.0027 -1.449 -0.517 -0.483 0.7139 -0.5350 -0.4518 Bcc 0.0064 3.411 1.217 1.138 0.2263 0.7869 -0.5741 Baa -0.0080 -4.291 -1.531 -1.431 0.9019 -0.3955 0.1738 9 H(1) Bbb -0.0057 -3.061 -1.092 -1.021 0.2204 0.7672 0.6023 Bcc 0.0138 7.353 2.624 2.453 -0.3716 -0.5049 0.7791 Baa -0.0093 -1.245 -0.444 -0.415 -0.2238 0.3972 0.8900 10 C(13) Bbb -0.0070 -0.936 -0.334 -0.312 0.9744 0.0695 0.2140 Bcc 0.0163 2.181 0.778 0.727 0.0231 0.9151 -0.4025 Baa -0.0095 -5.079 -1.812 -1.694 0.1779 -0.0624 0.9821 11 H(1) Bbb -0.0074 -3.931 -1.403 -1.311 0.9791 -0.0891 -0.1830 Bcc 0.0169 9.010 3.215 3.006 0.0989 0.9941 0.0452 Baa -0.0180 -2.412 -0.861 -0.804 -0.6279 -0.0009 0.7783 12 C(13) Bbb -0.0096 -1.290 -0.460 -0.430 0.2226 0.9580 0.1807 Bcc 0.0276 3.702 1.321 1.235 0.7458 -0.2867 0.6013 Baa -0.0040 -2.116 -0.755 -0.706 -0.5886 0.1696 0.7904 13 H(1) Bbb -0.0027 -1.450 -0.518 -0.484 0.7486 0.4836 0.4536 Bcc 0.0067 3.567 1.273 1.190 -0.3053 0.8587 -0.4116 Baa -0.0082 -4.364 -1.557 -1.456 0.8292 0.2777 -0.4851 14 H(1) Bbb -0.0044 -2.373 -0.847 -0.792 0.1170 0.7625 0.6364 Bcc 0.0126 6.738 2.404 2.247 0.5466 -0.5844 0.5997 Baa -0.0059 -3.132 -1.118 -1.045 0.4034 0.5608 0.7230 15 H(1) Bbb -0.0048 -2.577 -0.920 -0.860 -0.4907 -0.5344 0.6882 Bcc 0.0107 5.709 2.037 1.904 0.7723 -0.6324 0.0596 Baa -0.0233 1.687 0.602 0.563 0.0254 0.6846 0.7285 16 O(17) Bbb -0.0202 1.460 0.521 0.487 -0.3005 0.7002 -0.6476 Bcc 0.0435 -3.147 -1.123 -1.050 0.9534 0.2024 -0.2235 Baa -0.0406 2.937 1.048 0.980 0.2247 -0.6280 0.7450 17 O(17) Bbb -0.0387 2.802 1.000 0.935 0.1736 0.7782 0.6036 Bcc 0.0793 -5.739 -2.048 -1.914 0.9588 0.0063 -0.2839 Baa -0.0199 -10.639 -3.796 -3.549 0.2518 -0.2105 0.9446 18 H(1) Bbb -0.0147 -7.861 -2.805 -2.622 0.1788 0.9694 0.1684 Bcc 0.0347 18.500 6.601 6.171 0.9511 -0.1265 -0.2817 Baa -0.9383 67.892 24.225 22.646 0.0929 0.5528 0.8281 19 O(17) Bbb -0.8507 61.558 21.965 20.534 0.0090 0.8312 -0.5559 Bcc 1.7890 -129.450 -46.191 -43.180 0.9956 -0.0591 -0.0723 Baa -1.4305 103.513 36.936 34.528 0.0880 0.8367 0.5406 20 O(17) Bbb -1.3820 100.002 35.683 33.357 0.0340 -0.5449 0.8378 Bcc 2.8126 -203.516 -72.619 -67.885 0.9955 -0.0553 -0.0764 --------------------------------------------------------------------------------- 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 --- -6.8882 -0.0008 -0.0005 0.0009 4.5261 7.0516 Low frequencies --- 44.3462 124.8482 141.5306 Diagonal vibrational polarizability: 17.5520354 16.4413198 13.3178249 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 -- 44.2914 124.8284 141.5298 Red. masses -- 4.8497 3.7051 8.5033 Frc consts -- 0.0056 0.0340 0.1004 IR Inten -- 0.5384 0.4697 4.1678 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.06 0.32 -0.42 -0.03 0.12 -0.21 0.07 0.18 2 6 -0.07 -0.11 0.20 -0.13 -0.01 0.01 -0.03 0.06 0.08 3 1 -0.09 -0.27 0.17 0.02 -0.21 0.08 0.02 -0.11 0.09 4 1 -0.08 -0.09 0.21 -0.09 0.22 -0.14 -0.02 0.21 0.03 5 6 0.00 0.00 0.04 -0.02 -0.03 -0.01 0.09 0.09 0.00 6 1 0.03 0.13 0.06 -0.02 0.04 -0.02 0.08 0.22 -0.01 7 6 0.02 0.02 -0.02 -0.02 -0.15 0.00 0.09 -0.05 0.00 8 1 0.06 0.01 -0.03 -0.04 -0.24 -0.14 0.03 -0.11 -0.07 9 1 0.04 0.02 -0.02 -0.02 -0.25 0.11 0.15 -0.12 0.06 10 6 -0.04 0.06 -0.07 -0.01 0.00 0.01 0.07 -0.06 -0.01 11 1 -0.13 0.19 -0.16 0.09 -0.01 -0.01 0.03 -0.03 -0.03 12 6 -0.02 -0.12 -0.17 0.01 0.20 0.03 0.08 -0.13 -0.06 13 1 -0.07 -0.19 -0.33 0.14 0.21 0.03 0.05 -0.12 -0.03 14 1 0.07 -0.25 -0.07 -0.11 0.24 0.03 0.16 -0.12 -0.10 15 1 -0.06 -0.05 -0.20 0.01 0.31 0.04 0.05 -0.20 -0.10 16 8 0.01 -0.08 -0.10 0.11 -0.02 -0.03 0.23 0.07 -0.08 17 8 -0.03 0.01 -0.21 0.25 -0.02 -0.06 -0.05 0.07 -0.05 18 1 -0.02 0.00 -0.20 0.26 -0.08 -0.12 0.09 -0.01 0.30 19 8 0.02 0.17 0.10 -0.18 0.02 0.03 0.16 -0.04 0.01 20 8 0.11 0.06 0.24 -0.04 -0.01 0.04 -0.58 -0.01 0.08 4 5 6 A A A Frequencies -- 175.1557 202.5814 224.6291 Red. masses -- 2.8412 4.1216 1.3567 Frc consts -- 0.0514 0.0997 0.0403 IR Inten -- 0.2023 4.8368 0.4679 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.02 -0.27 0.33 -0.05 -0.14 -0.37 -0.02 0.23 2 6 0.19 0.03 -0.07 0.03 -0.06 -0.01 0.09 -0.03 -0.02 3 1 0.02 0.36 -0.14 -0.15 0.16 -0.10 0.49 -0.33 0.18 4 1 0.14 -0.26 0.09 -0.02 -0.29 0.17 0.19 0.24 -0.46 5 6 0.02 0.01 0.03 -0.05 -0.05 0.02 -0.01 -0.01 -0.01 6 1 -0.06 -0.03 -0.04 -0.01 -0.14 0.05 -0.06 -0.04 -0.04 7 6 -0.01 0.03 0.12 -0.04 0.06 -0.03 -0.02 0.05 0.04 8 1 -0.03 0.06 0.17 0.03 0.09 0.00 0.00 0.07 0.08 9 1 -0.01 0.08 0.06 -0.08 0.09 -0.06 -0.05 0.08 0.01 10 6 -0.08 -0.02 0.06 -0.03 0.06 -0.02 -0.04 0.02 0.02 11 1 -0.16 -0.04 0.10 -0.04 0.10 -0.05 -0.08 0.03 0.03 12 6 -0.01 -0.04 -0.11 -0.09 -0.09 0.07 -0.04 -0.06 -0.03 13 1 0.01 -0.02 -0.07 -0.19 -0.17 -0.08 -0.10 -0.05 -0.01 14 1 0.12 -0.01 -0.18 -0.13 -0.22 0.22 0.07 -0.06 -0.07 15 1 -0.12 -0.10 -0.22 -0.01 0.00 0.16 -0.07 -0.15 -0.07 16 8 0.06 0.00 -0.01 -0.15 -0.05 0.07 0.00 0.00 0.00 17 8 0.06 0.05 -0.08 0.30 -0.03 -0.03 0.03 -0.03 0.03 18 1 0.05 0.05 -0.12 0.30 -0.20 -0.26 0.02 -0.01 0.01 19 8 -0.19 -0.03 0.06 0.13 0.07 -0.02 -0.02 0.01 0.00 20 8 -0.04 -0.04 0.05 -0.15 0.11 -0.03 -0.01 0.04 -0.04 7 8 9 A A A Frequencies -- 228.7149 254.4955 314.2626 Red. masses -- 1.0814 3.8166 3.5545 Frc consts -- 0.0333 0.1456 0.2068 IR Inten -- 0.2320 8.5787 2.1078 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.02 0.28 -0.03 -0.02 0.28 0.04 0.36 2 6 0.02 0.00 0.01 -0.04 -0.07 0.05 0.14 -0.11 0.11 3 1 0.05 -0.01 0.02 -0.30 0.04 -0.09 0.16 -0.28 0.11 4 1 0.03 0.01 -0.02 -0.10 -0.29 0.33 0.14 -0.35 0.07 5 6 0.01 0.01 0.01 -0.01 -0.01 -0.04 0.01 0.09 -0.09 6 1 -0.01 0.02 -0.01 -0.10 0.14 -0.10 0.03 0.12 -0.07 7 6 0.00 0.00 0.01 -0.06 -0.01 0.04 -0.01 0.08 -0.14 8 1 0.01 0.01 0.03 -0.01 -0.02 0.00 -0.04 0.13 -0.04 9 1 0.01 0.01 0.00 -0.09 -0.02 0.07 0.07 0.14 -0.23 10 6 0.00 0.00 0.01 -0.09 0.06 0.01 -0.03 -0.04 -0.14 11 1 0.00 -0.01 0.01 -0.13 0.09 -0.01 0.04 -0.07 -0.13 12 6 -0.01 -0.01 0.01 -0.13 -0.04 0.03 -0.10 0.07 0.05 13 1 0.14 -0.25 -0.50 -0.27 -0.01 0.13 -0.11 0.10 0.12 14 1 -0.20 -0.37 0.42 -0.06 -0.01 -0.02 -0.29 0.13 0.04 15 1 0.04 0.53 0.10 -0.10 -0.21 0.05 0.03 0.08 0.18 16 8 0.03 0.01 -0.01 0.28 0.01 -0.10 -0.01 0.11 -0.05 17 8 -0.02 0.01 0.00 -0.01 -0.12 0.11 0.04 0.00 0.11 18 1 -0.02 0.02 0.03 0.05 -0.06 0.43 0.01 0.06 0.07 19 8 -0.03 -0.01 -0.01 -0.01 0.06 -0.02 -0.04 -0.02 -0.07 20 8 0.00 0.00 -0.03 0.05 0.12 -0.12 -0.02 -0.16 0.14 10 11 12 A A A Frequencies -- 342.4407 375.4897 390.5326 Red. masses -- 2.6811 1.9220 3.0411 Frc consts -- 0.1852 0.1597 0.2733 IR Inten -- 2.4743 32.8452 3.5148 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.01 0.01 -0.13 0.00 -0.06 0.21 0.04 0.25 2 6 -0.10 -0.04 -0.02 -0.07 0.03 -0.02 0.03 -0.10 0.05 3 1 -0.19 -0.09 -0.08 -0.15 -0.01 -0.07 -0.03 -0.24 0.00 4 1 -0.12 -0.05 0.08 -0.08 0.16 0.09 0.00 -0.34 0.11 5 6 -0.06 0.01 -0.09 0.08 -0.01 -0.04 -0.03 0.08 -0.13 6 1 -0.09 0.04 -0.11 0.12 0.00 -0.01 0.00 0.08 -0.11 7 6 -0.07 0.16 0.05 0.08 0.08 -0.04 -0.03 -0.10 -0.03 8 1 -0.06 0.31 0.30 0.10 0.21 0.17 -0.22 -0.27 -0.26 9 1 -0.19 0.34 -0.13 0.02 0.25 -0.22 -0.01 -0.31 0.21 10 6 0.00 -0.01 0.11 0.07 0.00 -0.02 0.10 0.00 0.09 11 1 -0.06 -0.06 0.17 0.07 0.00 -0.02 0.13 0.02 0.05 12 6 0.11 0.07 -0.11 0.03 -0.09 0.07 0.15 -0.09 0.01 13 1 0.35 0.04 -0.21 -0.15 -0.09 0.09 0.09 -0.12 -0.05 14 1 0.19 0.05 -0.11 0.05 -0.12 0.10 0.31 -0.15 0.02 15 1 -0.08 0.24 -0.29 0.12 -0.20 0.15 0.07 -0.15 -0.07 16 8 -0.02 0.02 -0.08 0.02 -0.02 -0.02 -0.12 0.12 -0.06 17 8 0.06 -0.10 0.07 0.02 -0.07 0.04 0.02 0.04 0.05 18 1 0.02 -0.05 0.02 -0.32 0.38 -0.49 -0.02 0.05 -0.04 19 8 0.08 -0.06 0.04 -0.13 0.02 0.01 -0.09 -0.01 0.08 20 8 -0.01 -0.05 0.03 -0.03 0.01 0.01 0.00 0.10 -0.08 13 14 15 A A A Frequencies -- 444.7407 514.3492 612.3166 Red. masses -- 1.3067 3.6828 2.6537 Frc consts -- 0.1523 0.5740 0.5862 IR Inten -- 92.3660 5.0684 1.3088 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 0.00 0.02 0.06 0.18 0.00 -0.08 -0.06 -0.02 2 6 0.02 -0.01 0.01 0.07 0.23 0.10 -0.03 -0.06 -0.04 3 1 0.05 0.00 0.02 0.12 0.35 0.14 -0.13 -0.15 -0.11 4 1 0.02 -0.07 -0.03 0.09 0.26 0.03 -0.05 0.01 0.08 5 6 -0.02 0.00 0.02 0.01 0.17 0.04 0.04 -0.03 -0.03 6 1 -0.06 0.01 -0.01 0.02 0.31 0.06 0.00 -0.10 -0.06 7 6 -0.04 -0.06 0.02 0.02 0.01 0.03 0.02 0.07 0.09 8 1 -0.05 -0.13 -0.09 -0.15 -0.23 -0.32 0.06 -0.19 -0.34 9 1 -0.04 -0.13 0.10 0.18 -0.28 0.31 -0.12 -0.22 0.46 10 6 -0.04 0.00 0.01 -0.01 0.03 0.00 0.01 0.25 0.05 11 1 -0.04 0.01 0.00 -0.03 0.00 0.03 -0.05 0.04 0.25 12 6 -0.03 0.03 -0.03 -0.02 0.01 0.00 0.01 0.01 0.02 13 1 0.06 0.04 -0.03 -0.04 -0.01 -0.02 -0.30 -0.08 -0.14 14 1 -0.05 0.06 -0.05 -0.01 -0.02 0.02 0.28 -0.18 0.13 15 1 -0.07 0.09 -0.07 -0.01 0.01 0.01 0.00 -0.17 0.00 16 8 0.04 0.01 0.00 -0.10 -0.06 -0.14 0.00 0.00 0.01 17 8 0.01 0.01 0.04 0.03 -0.26 0.01 0.00 0.03 0.00 18 1 -0.41 0.54 -0.64 -0.03 -0.17 -0.06 -0.01 0.03 -0.02 19 8 0.09 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.15 20 8 -0.01 0.00 -0.01 0.00 -0.03 0.01 -0.01 -0.15 0.05 16 17 18 A A A Frequencies -- 631.0777 786.2405 841.3294 Red. masses -- 2.9966 4.5887 2.8238 Frc consts -- 0.7031 1.6713 1.1777 IR Inten -- 2.0511 5.5619 0.5077 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 -0.02 0.07 -0.06 -0.08 -0.08 0.02 0.24 0.33 2 6 0.01 -0.02 -0.03 -0.03 -0.06 -0.05 0.07 0.11 0.03 3 1 -0.28 -0.32 -0.22 -0.06 -0.07 -0.07 -0.14 -0.24 -0.10 4 1 -0.05 0.23 0.31 -0.03 -0.03 -0.03 0.01 0.16 0.33 5 6 0.25 0.01 -0.13 -0.03 0.02 0.01 0.09 0.01 -0.10 6 1 0.27 -0.12 -0.12 -0.21 0.09 -0.12 0.10 -0.27 -0.09 7 6 0.14 0.00 0.07 0.07 -0.07 0.31 -0.16 0.00 -0.08 8 1 0.01 -0.09 -0.05 -0.01 -0.04 0.39 -0.34 0.00 -0.03 9 1 0.16 -0.09 0.17 0.20 0.00 0.19 -0.27 -0.01 -0.05 10 6 -0.09 -0.05 0.05 0.00 -0.20 -0.03 -0.05 -0.10 0.09 11 1 -0.26 0.00 0.05 -0.21 -0.14 -0.03 0.01 -0.12 0.10 12 6 -0.17 0.03 -0.04 0.08 -0.06 0.02 0.04 -0.03 0.05 13 1 -0.02 0.07 0.02 0.23 0.03 0.20 0.28 -0.04 0.02 14 1 -0.30 0.12 -0.08 -0.30 0.08 0.00 0.17 0.00 -0.02 15 1 -0.17 0.14 -0.04 0.27 0.07 0.22 -0.16 0.05 -0.14 16 8 -0.09 0.03 -0.01 -0.07 0.06 -0.09 0.04 -0.07 0.12 17 8 0.00 0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 -0.04 18 1 0.03 -0.06 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.02 19 8 0.04 -0.05 0.09 0.00 0.21 -0.23 -0.01 0.11 -0.12 20 8 0.00 0.04 -0.02 0.01 0.02 0.05 0.00 0.01 0.03 19 20 21 A A A Frequencies -- 897.2344 913.9787 954.4149 Red. masses -- 1.9085 1.8294 2.0470 Frc consts -- 0.9052 0.9004 1.0986 IR Inten -- 3.1476 10.7124 0.6647 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.08 -0.07 0.14 0.34 0.43 -0.19 -0.17 -0.18 2 6 -0.02 -0.07 -0.06 -0.01 0.09 -0.05 0.10 0.01 0.08 3 1 -0.04 -0.07 -0.07 -0.05 -0.33 -0.10 -0.13 0.13 -0.03 4 1 -0.02 -0.05 -0.07 -0.05 -0.22 0.08 0.07 0.46 0.29 5 6 -0.03 0.06 0.03 -0.06 0.06 -0.06 0.05 -0.10 0.00 6 1 -0.03 -0.02 0.04 -0.18 -0.17 -0.14 -0.06 -0.12 -0.08 7 6 0.00 0.20 -0.04 0.00 -0.03 0.10 -0.14 -0.01 0.03 8 1 -0.14 -0.12 -0.51 0.00 0.02 0.18 -0.15 -0.01 0.03 9 1 0.19 -0.18 0.34 -0.04 0.05 0.02 -0.31 0.02 0.04 10 6 -0.03 -0.04 -0.04 0.04 0.05 -0.09 -0.02 0.06 -0.10 11 1 -0.29 0.00 -0.01 -0.06 0.12 -0.13 -0.15 0.15 -0.15 12 6 0.07 -0.07 0.01 0.04 0.02 -0.06 0.10 -0.02 -0.03 13 1 0.36 0.04 0.21 -0.23 0.05 0.04 0.00 0.04 0.13 14 1 -0.26 0.13 -0.09 -0.22 -0.01 0.04 -0.21 0.03 0.01 15 1 0.15 0.15 0.11 0.34 -0.05 0.23 0.37 0.01 0.24 16 8 0.05 -0.04 0.05 0.02 -0.02 0.09 -0.02 0.00 -0.08 17 8 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 0.01 0.06 0.04 18 1 -0.02 0.02 -0.02 -0.01 -0.04 -0.03 0.02 0.02 0.03 19 8 -0.02 -0.01 0.03 0.01 -0.05 0.05 0.00 -0.03 0.04 20 8 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 22 23 24 A A A Frequencies -- 1022.5155 1036.3948 1056.5838 Red. masses -- 1.7548 5.5628 1.3711 Frc consts -- 1.0810 3.5204 0.9018 IR Inten -- 0.4439 5.9923 0.8472 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.25 0.26 -0.03 -0.19 -0.23 -0.18 -0.03 0.05 2 6 -0.02 0.10 0.01 0.00 -0.06 0.05 0.08 -0.01 -0.03 3 1 0.10 -0.04 0.07 0.06 0.17 0.09 -0.24 -0.23 -0.22 4 1 -0.02 -0.16 -0.03 0.03 0.03 -0.11 0.01 0.24 0.34 5 6 -0.03 -0.09 -0.02 0.06 -0.06 0.00 -0.08 0.00 0.06 6 1 -0.04 -0.12 -0.04 0.19 0.11 0.09 -0.34 -0.18 -0.13 7 6 0.08 -0.03 -0.02 -0.02 -0.08 -0.02 0.01 0.01 0.01 8 1 0.53 0.01 -0.05 0.25 0.03 0.10 0.17 0.00 -0.04 9 1 -0.11 0.03 -0.05 -0.27 0.06 -0.10 0.37 -0.01 -0.06 10 6 -0.08 0.09 0.01 -0.09 0.11 -0.01 -0.03 0.00 -0.07 11 1 -0.27 0.14 0.02 -0.27 0.19 -0.04 0.19 0.01 -0.14 12 6 0.03 -0.09 0.06 0.06 -0.07 0.04 0.00 0.01 0.07 13 1 0.47 0.00 0.18 0.35 0.01 0.17 0.12 -0.05 -0.09 14 1 -0.04 0.13 -0.12 -0.06 0.09 -0.08 0.31 -0.02 0.01 15 1 -0.11 0.17 -0.06 0.04 0.13 0.03 -0.23 -0.02 -0.16 16 8 -0.02 -0.03 -0.07 0.00 0.36 0.17 0.00 0.04 -0.01 17 8 0.01 0.05 0.04 -0.02 -0.25 -0.21 0.00 -0.02 -0.01 18 1 0.02 0.00 0.02 -0.10 0.09 0.03 -0.01 0.02 0.00 19 8 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 20 8 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1099.6996 1138.3409 1182.3163 Red. masses -- 2.6190 1.9658 2.2635 Frc consts -- 1.8661 1.5009 1.8642 IR Inten -- 18.5730 16.3583 9.2401 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.10 0.13 -0.04 -0.06 -0.07 -0.21 -0.10 -0.03 2 6 0.03 0.07 0.07 0.01 -0.02 0.00 0.09 -0.04 -0.05 3 1 0.02 0.09 0.07 -0.03 0.02 -0.02 -0.23 -0.17 -0.24 4 1 0.01 0.10 0.15 0.00 0.06 0.03 0.04 0.21 0.23 5 6 -0.11 -0.19 -0.02 0.00 0.05 -0.01 -0.10 0.11 0.05 6 1 -0.21 -0.43 -0.10 -0.06 0.07 -0.04 -0.06 0.22 0.09 7 6 0.05 0.09 -0.03 -0.03 -0.01 0.06 0.04 -0.09 -0.12 8 1 0.22 -0.06 -0.29 -0.21 0.03 0.15 0.23 0.07 0.09 9 1 -0.16 -0.09 0.24 -0.13 0.02 0.06 0.03 0.04 -0.26 10 6 0.16 -0.10 0.08 0.20 0.09 -0.01 0.01 0.05 0.19 11 1 0.09 -0.29 0.27 0.36 0.26 -0.21 -0.25 0.07 0.26 12 6 -0.09 0.00 -0.09 -0.12 -0.11 0.00 0.01 -0.03 -0.09 13 1 -0.20 0.04 -0.01 0.38 0.00 0.13 -0.11 0.08 0.16 14 1 -0.33 0.02 -0.04 -0.27 0.22 -0.27 -0.36 0.02 -0.02 15 1 0.03 0.00 0.04 -0.32 0.27 -0.17 0.23 0.06 0.15 16 8 0.01 0.10 -0.01 0.00 -0.02 0.02 0.01 -0.03 0.01 17 8 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.02 0.06 0.02 0.01 -0.02 0.00 0.00 -0.02 -0.02 19 8 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 0.03 -0.02 20 8 0.00 0.04 0.02 -0.01 -0.04 -0.02 0.00 -0.03 -0.01 28 29 30 A A A Frequencies -- 1209.5229 1239.2251 1286.6780 Red. masses -- 2.3891 2.8095 1.4410 Frc consts -- 2.0593 2.5420 1.4056 IR Inten -- 20.1398 5.7546 5.6036 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.21 0.25 0.05 0.05 0.04 -0.04 -0.01 0.00 2 6 -0.01 0.04 -0.14 -0.02 0.02 0.01 0.02 -0.01 -0.02 3 1 -0.01 -0.48 -0.18 0.07 0.03 0.07 -0.06 -0.05 -0.07 4 1 -0.07 -0.31 0.10 -0.02 -0.06 -0.03 0.02 0.04 0.03 5 6 0.09 -0.06 0.25 -0.01 -0.07 0.01 0.01 0.03 -0.01 6 1 0.32 0.05 0.42 0.03 -0.34 0.03 -0.01 0.46 -0.02 7 6 -0.07 0.01 -0.03 0.02 0.03 -0.02 -0.03 0.02 0.02 8 1 -0.16 0.02 0.01 -0.34 0.01 0.01 0.56 -0.03 -0.17 9 1 -0.23 -0.03 0.06 0.38 -0.05 -0.01 -0.56 0.01 0.18 10 6 0.03 -0.01 0.00 -0.02 -0.04 0.10 0.03 -0.09 -0.05 11 1 0.09 -0.04 0.02 -0.07 0.53 -0.39 -0.01 -0.04 -0.08 12 6 -0.01 -0.01 -0.01 0.01 0.03 -0.01 -0.01 0.03 0.02 13 1 -0.01 0.00 0.01 -0.10 0.03 0.01 -0.02 -0.03 -0.10 14 1 -0.06 0.01 -0.02 0.01 -0.06 0.07 0.07 -0.02 0.04 15 1 0.01 0.01 0.00 0.06 -0.04 0.03 -0.06 -0.11 -0.04 16 8 -0.03 0.06 -0.10 0.00 0.03 -0.02 -0.01 -0.02 0.03 17 8 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.01 0.09 0.10 -0.01 0.06 0.03 0.01 -0.04 -0.03 19 8 0.00 0.00 0.00 0.02 0.18 0.10 0.00 0.08 0.07 20 8 0.00 0.01 0.00 -0.02 -0.20 -0.13 -0.01 -0.06 -0.05 31 32 33 A A A Frequencies -- 1329.3143 1372.0465 1390.0400 Red. masses -- 1.3718 1.4423 1.4059 Frc consts -- 1.4282 1.5998 1.6005 IR Inten -- 7.0503 5.7460 16.1127 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.03 0.01 -0.01 0.15 0.26 -0.10 0.00 0.09 2 6 -0.03 0.00 -0.01 0.03 0.01 -0.05 0.03 -0.03 -0.01 3 1 0.11 0.01 0.07 0.07 0.09 -0.01 -0.05 0.13 -0.04 4 1 -0.03 -0.01 0.02 -0.02 0.15 0.25 0.01 0.10 0.08 5 6 0.08 -0.01 0.00 -0.06 -0.15 -0.06 -0.10 0.04 -0.04 6 1 -0.09 0.10 -0.13 0.14 0.77 0.11 0.46 -0.27 0.37 7 6 -0.11 0.02 0.02 0.04 0.03 0.01 0.07 -0.01 0.03 8 1 0.42 -0.01 -0.15 -0.28 -0.02 0.00 -0.10 -0.01 0.05 9 1 0.35 -0.01 -0.06 0.19 -0.01 0.03 -0.22 0.03 0.07 10 6 -0.07 0.01 0.06 -0.02 0.01 0.01 -0.08 0.03 -0.04 11 1 0.68 -0.09 -0.04 0.06 0.11 -0.11 0.45 -0.33 0.15 12 6 0.01 -0.03 -0.06 0.00 0.00 0.00 -0.02 -0.02 -0.02 13 1 0.02 0.06 0.15 -0.01 0.01 0.03 0.18 0.04 0.09 14 1 -0.14 -0.04 -0.01 0.01 -0.01 0.00 0.09 -0.05 -0.02 15 1 0.19 0.05 0.12 0.00 0.03 0.00 0.13 0.03 0.12 16 8 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.00 -0.02 -0.01 0.00 -0.04 -0.06 -0.01 0.05 0.04 19 8 0.00 0.01 0.00 0.00 -0.02 -0.02 0.01 0.04 0.03 20 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 34 35 36 A A A Frequencies -- 1398.2947 1416.6398 1417.3984 Red. masses -- 1.3496 1.3756 1.2910 Frc consts -- 1.5547 1.6265 1.5282 IR Inten -- 3.9446 14.3683 8.9863 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.01 0.06 -0.13 -0.12 -0.24 0.18 0.17 0.35 2 6 0.01 -0.02 -0.01 0.02 0.05 0.04 -0.03 -0.09 -0.06 3 1 -0.03 0.08 -0.02 -0.08 -0.22 -0.05 0.15 0.35 0.08 4 1 0.01 0.09 0.01 0.02 -0.23 -0.06 -0.04 0.34 0.14 5 6 -0.05 0.04 -0.03 -0.01 -0.01 0.00 0.02 0.03 0.01 6 1 0.38 -0.24 0.28 -0.09 0.05 -0.06 0.05 -0.11 0.03 7 6 -0.03 0.02 0.03 0.08 0.01 -0.01 -0.04 -0.01 0.00 8 1 0.31 0.02 -0.03 -0.15 -0.02 -0.02 0.09 0.04 0.07 9 1 -0.05 -0.04 0.10 -0.23 0.03 0.05 0.11 -0.05 0.00 10 6 0.00 -0.06 0.06 -0.09 0.00 0.01 0.01 0.01 -0.03 11 1 0.04 0.52 -0.49 0.35 -0.01 -0.10 -0.11 -0.17 0.17 12 6 0.02 0.02 0.00 0.11 -0.03 0.03 0.07 -0.02 0.05 13 1 -0.10 -0.01 -0.04 -0.43 -0.09 -0.05 -0.32 -0.12 -0.15 14 1 -0.07 -0.01 0.06 -0.39 0.20 -0.06 -0.27 0.23 -0.11 15 1 -0.06 -0.08 -0.07 -0.23 0.14 -0.28 -0.21 0.09 -0.21 16 8 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.04 0.00 -0.03 -0.03 -0.01 0.07 0.06 19 8 -0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.02 0.02 20 8 0.01 0.04 0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 37 38 39 A A A Frequencies -- 1433.0261 1452.5726 1472.4949 Red. masses -- 1.4155 1.1184 1.0843 Frc consts -- 1.7127 1.3904 1.3852 IR Inten -- 15.8775 43.7689 8.7048 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.10 -0.21 -0.09 -0.02 -0.01 0.09 -0.02 -0.09 2 6 0.03 0.06 0.04 0.01 0.01 0.01 0.00 0.01 0.02 3 1 -0.13 -0.21 -0.08 -0.04 0.03 -0.02 -0.06 -0.12 -0.03 4 1 0.05 -0.22 -0.11 0.01 -0.07 -0.02 0.02 0.04 -0.09 5 6 -0.04 -0.04 -0.07 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 6 1 0.42 0.04 0.27 0.02 0.07 0.00 0.00 0.06 -0.01 7 6 -0.11 0.00 0.05 0.00 0.00 0.02 -0.01 0.01 -0.07 8 1 0.21 -0.03 -0.05 0.02 -0.09 -0.13 0.11 0.37 0.51 9 1 0.48 0.02 -0.12 0.03 0.10 -0.11 0.10 -0.47 0.48 10 6 0.06 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.00 11 1 -0.21 -0.17 0.21 -0.02 0.04 -0.03 0.05 -0.02 0.00 12 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 -0.10 -0.08 -0.12 -0.02 0.00 0.00 0.01 -0.05 -0.10 14 1 -0.06 0.15 -0.12 -0.02 -0.01 0.01 0.04 0.07 -0.08 15 1 -0.07 0.05 -0.05 -0.02 -0.01 -0.02 0.07 -0.01 0.07 16 8 0.01 0.00 0.00 -0.04 -0.04 0.01 -0.01 -0.01 0.00 17 8 -0.01 0.01 0.01 0.04 -0.01 -0.03 0.01 0.00 -0.01 18 1 0.01 -0.09 -0.09 -0.07 0.73 0.61 -0.02 0.17 0.11 19 8 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1489.4799 1493.6402 1506.6674 Red. masses -- 1.0499 1.0492 1.0535 Frc consts -- 1.3723 1.3791 1.4090 IR Inten -- 5.0281 8.9759 5.5692 Atom AN X Y Z X Y Z X Y Z 1 1 0.62 0.01 -0.29 -0.05 0.02 0.06 0.02 0.01 0.02 2 6 -0.04 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.09 -0.48 0.04 -0.09 0.07 -0.05 -0.02 0.01 -0.01 4 1 0.01 0.48 -0.04 0.02 -0.03 -0.08 0.00 0.02 -0.02 5 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.07 0.02 0.09 0.02 0.00 0.01 -0.03 -0.01 -0.01 7 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.03 -0.07 -0.08 0.06 0.06 0.08 0.01 -0.05 -0.08 9 1 -0.03 0.08 -0.07 0.03 -0.08 0.08 -0.08 0.06 -0.04 10 6 0.00 0.00 -0.01 0.02 -0.01 -0.03 -0.01 -0.03 0.02 11 1 -0.01 -0.02 0.01 -0.09 -0.04 0.01 0.00 0.07 -0.08 12 6 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.03 -0.04 0.01 13 1 -0.02 0.03 0.08 -0.26 0.25 0.57 -0.31 -0.10 -0.11 14 1 0.01 -0.05 0.04 0.19 -0.32 0.23 0.45 0.26 -0.41 15 1 -0.04 0.04 -0.04 -0.20 0.45 -0.19 0.23 0.51 0.29 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 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 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 -- 1516.2840 3036.4753 3060.8544 Red. masses -- 1.0527 1.0840 1.0367 Frc consts -- 1.4260 5.8887 5.7223 IR Inten -- 7.4408 26.7339 11.4248 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.14 -0.27 -0.01 0.02 -0.01 -0.12 0.53 -0.26 2 6 -0.02 0.02 -0.04 -0.01 0.00 0.01 0.00 -0.04 -0.03 3 1 0.56 -0.11 0.30 0.04 0.01 -0.06 -0.30 -0.05 0.52 4 1 -0.14 -0.16 0.61 0.04 -0.01 0.01 0.47 -0.03 0.09 5 6 -0.01 0.03 -0.02 0.05 0.00 -0.07 0.00 0.00 0.00 6 1 0.03 -0.06 0.01 -0.58 -0.02 0.79 -0.02 0.00 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 0.06 0.04 0.05 -0.01 0.12 -0.07 0.01 -0.11 0.07 9 1 -0.02 -0.04 0.05 -0.01 -0.08 -0.06 0.01 0.05 0.04 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.00 0.01 0.00 0.01 0.01 -0.01 -0.03 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.04 0.02 0.05 0.00 -0.01 0.00 0.00 0.09 -0.04 14 1 0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.06 -0.06 15 1 -0.02 0.07 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.07 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3062.6267 3072.4847 3106.6089 Red. masses -- 1.0356 1.0641 1.0879 Frc consts -- 5.7230 5.9188 6.1860 IR Inten -- 8.6172 19.3001 4.5000 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.10 0.05 -0.01 0.04 -0.02 -0.02 0.08 -0.04 2 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 3 1 0.06 0.01 -0.10 -0.06 -0.01 0.10 0.03 0.00 -0.05 4 1 -0.09 0.00 -0.02 0.06 0.00 0.01 0.04 0.00 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.02 0.00 0.02 0.10 0.00 -0.13 0.02 0.00 -0.02 7 6 0.00 0.01 -0.01 0.01 -0.03 0.06 0.00 0.04 0.01 8 1 0.01 -0.11 0.07 -0.09 0.71 -0.43 0.02 -0.17 0.11 9 1 0.01 0.05 0.04 -0.07 -0.36 -0.29 -0.06 -0.26 -0.22 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.05 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.59 0.64 12 6 0.04 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 13 1 -0.02 0.52 -0.24 0.00 0.07 -0.03 0.00 -0.05 0.03 14 1 -0.10 -0.39 -0.39 -0.02 -0.08 -0.08 -0.03 -0.10 -0.10 15 1 -0.38 -0.03 0.40 -0.08 -0.01 0.08 0.05 0.01 -0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3123.1464 3136.5158 3144.2239 Red. masses -- 1.0969 1.1019 1.1025 Frc consts -- 6.3040 6.3868 6.4216 IR Inten -- 7.1462 19.1851 14.5083 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 -0.01 0.14 -0.59 0.27 0.00 -0.02 0.01 2 6 0.00 0.00 0.00 0.02 0.05 -0.07 -0.01 0.00 0.00 3 1 0.01 0.00 -0.02 -0.36 -0.04 0.62 0.01 0.00 -0.02 4 1 0.04 0.00 0.01 -0.07 0.01 -0.03 0.05 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 -0.01 0.00 0.01 -0.05 0.00 0.07 0.00 0.00 0.00 7 6 -0.01 -0.08 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.04 0.35 -0.23 0.01 -0.03 0.02 -0.01 0.06 -0.04 9 1 0.13 0.60 0.51 0.00 0.00 0.00 0.01 0.05 0.04 10 6 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 11 1 0.07 0.25 0.27 0.02 0.07 0.07 0.01 0.05 0.05 12 6 0.00 0.02 0.01 0.00 0.00 0.01 -0.03 -0.07 0.05 13 1 0.00 -0.11 0.05 0.00 -0.02 0.01 -0.04 0.70 -0.32 14 1 -0.03 -0.12 -0.12 -0.01 -0.04 -0.04 0.03 0.12 0.15 15 1 0.02 0.01 -0.02 0.03 0.00 -0.03 0.41 0.02 -0.43 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 -- 3148.0722 3150.3708 3724.6343 Red. masses -- 1.1022 1.1028 1.0684 Frc consts -- 6.4357 6.4488 8.7328 IR Inten -- 14.6275 16.5431 52.1503 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 -0.36 0.17 0.00 0.02 -0.01 0.00 0.00 0.00 2 6 -0.09 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.12 0.03 -0.23 -0.04 -0.01 0.07 0.00 0.00 0.00 4 1 0.84 -0.03 0.17 -0.12 0.01 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.01 0.00 0.04 -0.03 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.01 0.06 0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.05 0.16 0.18 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.02 -0.05 -0.07 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.01 0.19 -0.10 0.00 0.00 0.00 14 1 0.02 0.07 0.07 0.16 0.52 0.52 0.00 0.00 0.00 15 1 -0.08 -0.01 0.08 -0.38 -0.04 0.39 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.36 -0.27 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 845.063581352.068251835.86006 X 0.99979 0.00765 0.01893 Y -0.00789 0.99989 0.01251 Z -0.01883 -0.01265 0.99974 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10249 0.06406 0.04718 Rotational constants (GHZ): 2.13563 1.33480 0.98305 Zero-point vibrational energy 437473.3 (Joules/Mol) 104.55862 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.73 179.60 203.63 252.01 291.47 (Kelvin) 323.19 329.07 366.16 452.15 492.70 540.25 561.89 639.88 740.03 880.99 907.98 1131.22 1210.48 1290.92 1315.01 1373.19 1471.17 1491.14 1520.19 1582.22 1637.82 1701.09 1740.23 1782.97 1851.24 1912.58 1974.07 1999.96 2011.83 2038.23 2039.32 2061.80 2089.93 2118.59 2143.03 2149.01 2167.76 2181.59 4368.81 4403.88 4406.43 4420.61 4469.71 4493.51 4512.74 4523.83 4529.37 4532.68 5358.91 Zero-point correction= 0.166625 (Hartree/Particle) Thermal correction to Energy= 0.177119 Thermal correction to Enthalpy= 0.178063 Thermal correction to Gibbs Free Energy= 0.130391 Sum of electronic and zero-point Energies= -497.700177 Sum of electronic and thermal Energies= -497.689683 Sum of electronic and thermal Enthalpies= -497.688739 Sum of electronic and thermal Free Energies= -497.736410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.144 37.855 100.333 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.130 Vibrational 109.366 31.894 29.212 Vibration 1 0.595 1.980 5.057 Vibration 2 0.610 1.928 3.024 Vibration 3 0.615 1.912 2.783 Vibration 4 0.627 1.873 2.379 Vibration 5 0.639 1.836 2.110 Vibration 6 0.649 1.804 1.921 Vibration 7 0.651 1.797 1.889 Vibration 8 0.665 1.755 1.699 Vibration 9 0.702 1.646 1.340 Vibration 10 0.722 1.591 1.201 Vibration 11 0.746 1.522 1.057 Vibration 12 0.758 1.490 0.998 Vibration 13 0.804 1.372 0.812 Vibration 14 0.869 1.218 0.623 Vibration 15 0.972 1.006 0.429 Q Log10(Q) Ln(Q) Total Bot 0.105763D-59 -59.975668 -138.099079 Total V=0 0.463708D+17 16.666245 38.375447 Vib (Bot) 0.165317D-73 -73.781681 -169.888599 Vib (Bot) 1 0.466977D+01 0.669296 1.541111 Vib (Bot) 2 0.163524D+01 0.213582 0.491791 Vib (Bot) 3 0.143610D+01 0.157186 0.361934 Vib (Bot) 4 0.114859D+01 0.060165 0.138536 Vib (Bot) 5 0.983296D+00 -0.007316 -0.016845 Vib (Bot) 6 0.878855D+00 -0.056083 -0.129135 Vib (Bot) 7 0.861636D+00 -0.064676 -0.148923 Vib (Bot) 8 0.765251D+00 -0.116196 -0.267551 Vib (Bot) 9 0.600208D+00 -0.221698 -0.510480 Vib (Bot) 10 0.541402D+00 -0.266480 -0.613594 Vib (Bot) 11 0.483032D+00 -0.316024 -0.727672 Vib (Bot) 12 0.459533D+00 -0.337683 -0.777544 Vib (Bot) 13 0.387230D+00 -0.412031 -0.948736 Vib (Bot) 14 0.315444D+00 -0.501077 -1.153773 Vib (Bot) 15 0.240766D+00 -0.618404 -1.423928 Vib (V=0) 0.724822D+03 2.860232 6.585927 Vib (V=0) 1 0.519647D+01 0.715708 1.647979 Vib (V=0) 2 0.220998D+01 0.344388 0.792982 Vib (V=0) 3 0.202066D+01 0.305492 0.703422 Vib (V=0) 4 0.175270D+01 0.243708 0.561158 Vib (V=0) 5 0.160312D+01 0.204966 0.471951 Vib (V=0) 6 0.151113D+01 0.179302 0.412859 Vib (V=0) 7 0.149620D+01 0.174990 0.402929 Vib (V=0) 8 0.141412D+01 0.150485 0.346505 Vib (V=0) 9 0.128118D+01 0.107612 0.247785 Vib (V=0) 10 0.123696D+01 0.092357 0.212660 Vib (V=0) 11 0.119521D+01 0.077445 0.178324 Vib (V=0) 12 0.117910D+01 0.071549 0.164748 Vib (V=0) 13 0.113241D+01 0.054005 0.124352 Vib (V=0) 14 0.109119D+01 0.037900 0.087269 Vib (V=0) 15 0.105495D+01 0.023231 0.053492 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.518454D+06 5.714710 13.158607 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001123 -0.000000482 0.000000563 2 6 -0.000004433 -0.000000129 -0.000000954 3 1 -0.000000188 -0.000000538 0.000000521 4 1 -0.000000031 -0.000000244 0.000000023 5 6 0.000004079 -0.000003847 0.000002704 6 1 -0.000000349 0.000000794 -0.000002401 7 6 -0.000000645 -0.000003021 0.000001723 8 1 0.000000481 0.000000745 0.000002053 9 1 0.000002025 0.000001058 0.000000245 10 6 0.000008387 0.000000390 -0.000001452 11 1 0.000001935 0.000001394 0.000000216 12 6 -0.000004710 -0.000000100 -0.000001870 13 1 0.000000279 -0.000000893 0.000001248 14 1 -0.000000302 0.000000153 -0.000000142 15 1 -0.000000392 0.000000029 -0.000001037 16 8 -0.000003856 -0.000000286 -0.000005973 17 8 -0.000000184 0.000005391 0.000005229 18 1 0.000000152 -0.000000796 -0.000000730 19 8 -0.000001040 0.000008032 0.000004060 20 8 -0.000002329 -0.000007649 -0.000004026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008387 RMS 0.000002797 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008779 RMS 0.000001871 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00193 0.00234 0.00296 0.00471 0.00951 Eigenvalues --- 0.01893 0.02449 0.03700 0.03751 0.04086 Eigenvalues --- 0.04417 0.04493 0.04504 0.04537 0.05139 Eigenvalues --- 0.05623 0.05911 0.06848 0.07118 0.07733 Eigenvalues --- 0.10823 0.12345 0.12479 0.13490 0.13681 Eigenvalues --- 0.14306 0.14960 0.17435 0.18403 0.19653 Eigenvalues --- 0.20367 0.21840 0.24618 0.24884 0.27688 Eigenvalues --- 0.29224 0.31048 0.31475 0.32504 0.33377 Eigenvalues --- 0.33718 0.34045 0.34235 0.34390 0.34422 Eigenvalues --- 0.34470 0.34606 0.34984 0.35019 0.35831 Eigenvalues --- 0.38911 0.45308 0.49934 0.53852 Angle between quadratic step and forces= 73.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006103 RMS(Int)= 0.00000000 Iteration 2 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 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R2 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R3 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R4 2.86846 0.00000 0.00000 0.00001 0.00001 2.86847 R5 2.06805 0.00000 0.00000 -0.00001 -0.00001 2.06805 R6 2.88976 0.00000 0.00000 0.00000 0.00000 2.88976 R7 2.68430 0.00001 0.00000 0.00002 0.00002 2.68431 R8 2.06372 0.00000 0.00000 0.00000 0.00000 2.06372 R9 2.05952 0.00000 0.00000 0.00000 0.00000 2.05953 R10 2.87017 0.00000 0.00000 0.00001 0.00001 2.87018 R11 2.05855 0.00000 0.00000 0.00000 0.00000 2.05854 R12 2.86334 0.00000 0.00000 -0.00002 -0.00002 2.86332 R13 2.77367 0.00000 0.00000 0.00001 0.00001 2.77367 R14 2.05848 0.00000 0.00000 0.00000 0.00000 2.05848 R15 2.05815 0.00000 0.00000 0.00000 0.00000 2.05815 R16 2.05741 0.00000 0.00000 0.00000 0.00000 2.05741 R17 2.68198 0.00001 0.00000 0.00002 0.00002 2.68201 R18 1.82986 0.00000 0.00000 0.00000 0.00000 1.82986 R19 2.45204 -0.00001 0.00000 -0.00002 -0.00002 2.45203 A1 1.89704 0.00000 0.00000 -0.00001 -0.00001 1.89703 A2 1.89566 0.00000 0.00000 0.00001 0.00001 1.89567 A3 1.92106 0.00000 0.00000 -0.00001 -0.00001 1.92105 A4 1.88362 0.00000 0.00000 0.00000 0.00000 1.88363 A5 1.94221 0.00000 0.00000 0.00000 0.00000 1.94221 A6 1.92316 0.00000 0.00000 0.00000 0.00000 1.92317 A7 1.90943 0.00000 0.00000 -0.00001 -0.00001 1.90941 A8 1.99553 0.00000 0.00000 0.00002 0.00002 1.99554 A9 1.82516 0.00000 0.00000 0.00000 0.00000 1.82516 A10 1.87134 0.00000 0.00000 0.00001 0.00001 1.87135 A11 1.88576 0.00000 0.00000 -0.00002 -0.00002 1.88574 A12 1.97392 0.00000 0.00000 0.00001 0.00001 1.97393 A13 1.87862 0.00000 0.00000 0.00001 0.00001 1.87864 A14 1.90930 0.00000 0.00000 0.00000 0.00000 1.90930 A15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04314 A16 1.85691 0.00000 0.00000 -0.00001 -0.00001 1.85689 A17 1.87054 0.00000 0.00000 0.00003 0.00003 1.87056 A18 1.89642 0.00000 0.00000 -0.00003 -0.00003 1.89639 A19 1.94492 0.00000 0.00000 0.00002 0.00002 1.94494 A20 1.97241 0.00000 0.00000 -0.00001 -0.00001 1.97241 A21 1.94464 0.00000 0.00000 -0.00003 -0.00003 1.94462 A22 1.92727 0.00000 0.00000 0.00000 0.00000 1.92726 A23 1.76391 0.00000 0.00000 0.00000 0.00000 1.76391 A24 1.89950 0.00000 0.00000 0.00002 0.00002 1.89951 A25 1.91326 0.00000 0.00000 0.00000 0.00000 1.91326 A26 1.92508 0.00000 0.00000 0.00000 0.00000 1.92508 A27 1.93359 0.00000 0.00000 0.00000 0.00000 1.93359 A28 1.89653 0.00000 0.00000 -0.00001 -0.00001 1.89652 A29 1.89387 0.00000 0.00000 0.00000 0.00000 1.89388 A30 1.90083 0.00000 0.00000 0.00000 0.00000 1.90084 A31 1.89933 0.00000 0.00000 -0.00001 -0.00001 1.89932 A32 1.77603 0.00000 0.00000 -0.00001 -0.00001 1.77602 A33 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 D1 -1.16027 0.00000 0.00000 -0.00002 -0.00002 -1.16029 D2 0.93847 0.00000 0.00000 -0.00001 -0.00001 0.93846 D3 3.10661 0.00000 0.00000 0.00001 0.00001 3.10662 D4 3.01873 0.00000 0.00000 0.00000 0.00000 3.01872 D5 -1.16572 0.00000 0.00000 0.00001 0.00001 -1.16571 D6 1.00242 0.00000 0.00000 0.00003 0.00003 1.00245 D7 0.92997 0.00000 0.00000 -0.00001 -0.00001 0.92996 D8 3.02871 0.00000 0.00000 0.00000 0.00000 3.02871 D9 -1.08634 0.00000 0.00000 0.00002 0.00002 -1.08632 D10 -1.09662 0.00000 0.00000 0.00002 0.00002 -1.09660 D11 -3.10735 0.00000 0.00000 0.00002 0.00002 -3.10733 D12 1.00979 0.00000 0.00000 0.00006 0.00006 1.00985 D13 1.02322 0.00000 0.00000 0.00001 0.00001 1.02323 D14 -0.98752 0.00000 0.00000 0.00002 0.00002 -0.98750 D15 3.12963 0.00000 0.00000 0.00006 0.00006 3.12969 D16 3.10011 0.00000 0.00000 -0.00001 -0.00001 3.10010 D17 1.08937 0.00000 0.00000 0.00000 0.00000 1.08937 D18 -1.07667 0.00000 0.00000 0.00004 0.00004 -1.07663 D19 2.97617 0.00000 0.00000 -0.00006 -0.00006 2.97612 D20 0.94341 0.00000 0.00000 -0.00003 -0.00003 0.94338 D21 -1.12512 0.00000 0.00000 -0.00003 -0.00003 -1.12515 D22 -0.84798 0.00000 0.00000 0.00006 0.00006 -0.84792 D23 -3.03022 0.00000 0.00000 0.00005 0.00005 -3.03017 D24 1.10775 0.00000 0.00000 0.00005 0.00005 1.10780 D25 1.26268 0.00000 0.00000 0.00010 0.00010 1.26278 D26 -0.91956 0.00000 0.00000 0.00009 0.00009 -0.91948 D27 -3.06478 0.00000 0.00000 0.00009 0.00009 -3.06469 D28 -3.02053 0.00000 0.00000 0.00008 0.00008 -3.02045 D29 1.08041 0.00000 0.00000 0.00007 0.00007 1.08049 D30 -1.06480 0.00000 0.00000 0.00008 0.00008 -1.06473 D31 1.09896 0.00000 0.00000 -0.00006 -0.00006 1.09890 D32 -0.98863 0.00000 0.00000 -0.00005 -0.00005 -0.98868 D33 -3.09461 0.00000 0.00000 -0.00006 -0.00006 -3.09467 D34 -1.09281 0.00000 0.00000 -0.00009 -0.00009 -1.09290 D35 3.10278 0.00000 0.00000 -0.00008 -0.00008 3.10271 D36 0.99680 0.00000 0.00000 -0.00008 -0.00008 0.99672 D37 -3.01412 0.00000 0.00000 -0.00009 -0.00009 -3.01421 D38 1.18147 0.00000 0.00000 -0.00008 -0.00008 1.18139 D39 -0.92451 0.00000 0.00000 -0.00008 -0.00008 -0.92459 D40 0.99412 0.00000 0.00000 -0.00003 -0.00003 0.99409 D41 3.06184 0.00000 0.00000 -0.00002 -0.00002 3.06181 D42 -1.19229 0.00000 0.00000 -0.00002 -0.00002 -1.19231 D43 1.76938 0.00000 0.00000 0.00000 0.00000 1.76938 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000288 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-9.576053D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0898 -DE/DX = 0.0 ! ! R3 R(2,4) 1.088 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5179 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0944 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5292 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4205 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0921 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0899 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5188 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0893 -DE/DX = 0.0 ! ! R12 R(10,12) 1.5152 -DE/DX = 0.0 ! ! R13 R(10,19) 1.4678 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0893 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0891 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0887 -DE/DX = 0.0 ! ! R17 R(16,17) 1.4192 -DE/DX = 0.0 ! ! R18 R(17,18) 0.9683 -DE/DX = 0.0 ! ! R19 R(19,20) 1.2976 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.6922 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.6135 -DE/DX = 0.0 ! ! A3 A(1,2,5) 110.0687 -DE/DX = 0.0 ! ! A4 A(3,2,4) 107.9236 -DE/DX = 0.0 ! ! A5 A(3,2,5) 111.2804 -DE/DX = 0.0 ! ! A6 A(4,2,5) 110.1892 -DE/DX = 0.0 ! ! A7 A(2,5,6) 109.4021 -DE/DX = 0.0 ! ! A8 A(2,5,7) 114.3354 -DE/DX = 0.0 ! ! A9 A(2,5,16) 104.5739 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.2199 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.0461 -DE/DX = 0.0 ! ! A12 A(7,5,16) 113.0972 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.6371 -DE/DX = 0.0 ! ! A14 A(5,7,9) 109.3946 -DE/DX = 0.0 ! ! A15 A(5,7,10) 117.0629 -DE/DX = 0.0 ! ! A16 A(8,7,9) 106.3929 -DE/DX = 0.0 ! ! A17 A(8,7,10) 107.1738 -DE/DX = 0.0 ! ! A18 A(9,7,10) 108.657 -DE/DX = 0.0 ! ! A19 A(7,10,11) 111.4355 -DE/DX = 0.0 ! ! A20 A(7,10,12) 113.0109 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.4199 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4242 -DE/DX = 0.0 ! ! A23 A(11,10,19) 101.0646 -DE/DX = 0.0 ! ! A24 A(12,10,19) 108.8331 -DE/DX = 0.0 ! ! A25 A(10,12,13) 109.6215 -DE/DX = 0.0 ! ! A26 A(10,12,14) 110.2989 -DE/DX = 0.0 ! ! A27 A(10,12,15) 110.7865 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.6631 -DE/DX = 0.0 ! ! A29 A(13,12,15) 108.511 -DE/DX = 0.0 ! ! A30 A(14,12,15) 108.9096 -DE/DX = 0.0 ! ! A31 A(5,16,17) 108.8235 -DE/DX = 0.0 ! ! A32 A(16,17,18) 101.7588 -DE/DX = 0.0 ! ! A33 A(10,19,20) 112.8388 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -66.4784 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 53.7703 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) 177.9955 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 172.9603 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -66.7909 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 57.4343 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 53.2834 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 173.5322 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -62.2426 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -62.8315 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -178.0382 -DE/DX = 0.0 ! ! D12 D(2,5,7,10) 57.8567 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 58.6263 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -56.5805 -DE/DX = 0.0 ! ! D15 D(6,5,7,10) 179.3145 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 177.6231 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 62.4164 -DE/DX = 0.0 ! ! D18 D(16,5,7,10) -61.6887 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 170.5222 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 54.0536 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -64.4647 -DE/DX = 0.0 ! ! D22 D(5,7,10,11) -48.5857 -DE/DX = 0.0 ! ! D23 D(5,7,10,12) -173.6189 -DE/DX = 0.0 ! ! D24 D(5,7,10,19) 63.4692 -DE/DX = 0.0 ! ! D25 D(8,7,10,11) 72.3461 -DE/DX = 0.0 ! ! D26 D(8,7,10,12) -52.6872 -DE/DX = 0.0 ! ! D27 D(8,7,10,19) -175.5991 -DE/DX = 0.0 ! ! D28 D(9,7,10,11) -173.0637 -DE/DX = 0.0 ! ! D29 D(9,7,10,12) 61.9031 -DE/DX = 0.0 ! ! D30 D(9,7,10,19) -61.0088 -DE/DX = 0.0 ! ! D31 D(7,10,12,13) 62.9658 -DE/DX = 0.0 ! ! D32 D(7,10,12,14) -56.6442 -DE/DX = 0.0 ! ! D33 D(7,10,12,15) -177.3081 -DE/DX = 0.0 ! ! D34 D(11,10,12,13) -62.6135 -DE/DX = 0.0 ! ! D35 D(11,10,12,14) 177.7764 -DE/DX = 0.0 ! ! D36 D(11,10,12,15) 57.1126 -DE/DX = 0.0 ! ! D37 D(19,10,12,13) -172.6965 -DE/DX = 0.0 ! ! D38 D(19,10,12,14) 67.6934 -DE/DX = 0.0 ! ! D39 D(19,10,12,15) -52.9704 -DE/DX = 0.0 ! ! D40 D(7,10,19,20) 56.959 -DE/DX = 0.0 ! ! D41 D(11,10,19,20) 175.4303 -DE/DX = 0.0 ! ! D42 D(12,10,19,20) -68.3134 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 44 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 12 02:23:26 2017.