Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8105285/Gau-34189.inp" -scrdir="/scratch/8105285/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34210. 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 14-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-rs-avtz-16ooh-p14.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 -1.03014 2.30794 -0.62657 6 -1.55046 1.5555 -0.02788 1 -1.45132 1.82743 1.02789 1 -2.61048 1.55624 -0.30065 6 -0.9651 0.17856 -0.29841 1 -1.10419 -0.10877 -1.34567 6 0.50617 -0.03128 0.11438 1 0.60261 0.07186 1.20258 6 1.05977 -1.3836 -0.35058 1 1.10289 -1.38084 -1.44843 1 0.33393 -2.15481 -0.06703 6 2.43633 -1.71839 0.23305 1 2.40041 -1.77166 1.32851 1 3.18215 -0.96731 -0.0481 1 2.7847 -2.69023 -0.13449 8 -1.71138 -0.81878 0.49695 8 -2.87301 -1.13008 -0.05329 8 1.33807 0.95863 -0.51022 8 1.32101 2.17244 0.30212 1 2.27159 2.24775 0.5041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(2,3) 1.0947 estimate D2E/DX2 ! ! R3 R(2,4) 1.0946 estimate D2E/DX2 ! ! R4 R(2,5) 1.5205 estimate D2E/DX2 ! ! R5 R(5,6) 1.0948 estimate D2E/DX2 ! ! R6 R(5,7) 1.5424 estimate D2E/DX2 ! ! R7 R(5,16) 1.4779 estimate D2E/DX2 ! ! R8 R(7,8) 1.0973 estimate D2E/DX2 ! ! R9 R(7,9) 1.5334 estimate D2E/DX2 ! ! R10 R(7,18) 1.436 estimate D2E/DX2 ! ! R11 R(9,10) 1.0987 estimate D2E/DX2 ! ! R12 R(9,11) 1.0964 estimate D2E/DX2 ! ! R13 R(9,12) 1.5322 estimate D2E/DX2 ! ! R14 R(12,13) 1.0973 estimate D2E/DX2 ! ! R15 R(12,14) 1.0952 estimate D2E/DX2 ! ! R16 R(12,15) 1.0959 estimate D2E/DX2 ! ! R17 R(16,17) 1.3225 estimate D2E/DX2 ! ! R18 R(18,19) 1.4607 estimate D2E/DX2 ! ! R19 R(19,20) 0.9747 estimate D2E/DX2 ! ! A1 A(1,2,3) 108.3037 estimate D2E/DX2 ! ! A2 A(1,2,4) 108.9034 estimate D2E/DX2 ! ! A3 A(1,2,5) 110.0361 estimate D2E/DX2 ! ! A4 A(3,2,4) 109.1392 estimate D2E/DX2 ! ! A5 A(3,2,5) 111.2035 estimate D2E/DX2 ! ! A6 A(4,2,5) 109.215 estimate D2E/DX2 ! ! A7 A(2,5,6) 111.0361 estimate D2E/DX2 ! ! A8 A(2,5,7) 116.2831 estimate D2E/DX2 ! ! A9 A(2,5,16) 108.7221 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.9666 estimate D2E/DX2 ! ! A11 A(6,5,16) 105.8746 estimate D2E/DX2 ! ! A12 A(7,5,16) 104.2309 estimate D2E/DX2 ! ! A13 A(5,7,8) 109.6606 estimate D2E/DX2 ! ! A14 A(5,7,9) 112.5313 estimate D2E/DX2 ! ! A15 A(5,7,18) 110.0236 estimate D2E/DX2 ! ! A16 A(8,7,9) 110.6005 estimate D2E/DX2 ! ! A17 A(8,7,18) 108.3996 estimate D2E/DX2 ! ! A18 A(9,7,18) 105.4798 estimate D2E/DX2 ! ! A19 A(7,9,10) 108.3568 estimate D2E/DX2 ! ! A20 A(7,9,11) 107.6325 estimate D2E/DX2 ! ! A21 A(7,9,12) 113.6746 estimate D2E/DX2 ! ! A22 A(10,9,11) 106.6295 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2373 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.0341 estimate D2E/DX2 ! ! A25 A(9,12,13) 111.1898 estimate D2E/DX2 ! ! A26 A(9,12,14) 111.3581 estimate D2E/DX2 ! ! A27 A(9,12,15) 110.5868 estimate D2E/DX2 ! ! A28 A(13,12,14) 108.1716 estimate D2E/DX2 ! ! A29 A(13,12,15) 107.5877 estimate D2E/DX2 ! ! A30 A(14,12,15) 107.7939 estimate D2E/DX2 ! ! A31 A(5,16,17) 112.2385 estimate D2E/DX2 ! ! A32 A(7,18,19) 108.9161 estimate D2E/DX2 ! ! A33 A(18,19,20) 99.675 estimate D2E/DX2 ! ! D1 D(1,2,5,6) -62.44 estimate D2E/DX2 ! ! D2 D(1,2,5,7) 64.2849 estimate D2E/DX2 ! ! D3 D(1,2,5,16) -178.5298 estimate D2E/DX2 ! ! D4 D(3,2,5,6) 177.5575 estimate D2E/DX2 ! ! D5 D(3,2,5,7) -55.7176 estimate D2E/DX2 ! ! D6 D(3,2,5,16) 61.4677 estimate D2E/DX2 ! ! D7 D(4,2,5,6) 57.0514 estimate D2E/DX2 ! ! D8 D(4,2,5,7) -176.2238 estimate D2E/DX2 ! ! D9 D(4,2,5,16) -59.0384 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 63.503 estimate D2E/DX2 ! ! D11 D(2,5,7,9) -172.9428 estimate D2E/DX2 ! ! D12 D(2,5,7,18) -55.6374 estimate D2E/DX2 ! ! D13 D(6,5,7,8) -169.2412 estimate D2E/DX2 ! ! D14 D(6,5,7,9) -45.687 estimate D2E/DX2 ! ! D15 D(6,5,7,18) 71.6183 estimate D2E/DX2 ! ! D16 D(16,5,7,8) -56.1385 estimate D2E/DX2 ! ! D17 D(16,5,7,9) 67.4157 estimate D2E/DX2 ! ! D18 D(16,5,7,18) -175.279 estimate D2E/DX2 ! ! D19 D(2,5,16,17) 78.6561 estimate D2E/DX2 ! ! D20 D(6,5,16,17) -40.712 estimate D2E/DX2 ! ! D21 D(7,5,16,17) -156.7121 estimate D2E/DX2 ! ! D22 D(5,7,9,10) 66.3977 estimate D2E/DX2 ! ! D23 D(5,7,9,11) -48.554 estimate D2E/DX2 ! ! D24 D(5,7,9,12) -170.685 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -170.5727 estimate D2E/DX2 ! ! D26 D(8,7,9,11) 74.4755 estimate D2E/DX2 ! ! D27 D(8,7,9,12) -47.6554 estimate D2E/DX2 ! ! D28 D(18,7,9,10) -53.5723 estimate D2E/DX2 ! ! D29 D(18,7,9,11) -168.5241 estimate D2E/DX2 ! ! D30 D(18,7,9,12) 69.345 estimate D2E/DX2 ! ! D31 D(5,7,18,19) 84.4245 estimate D2E/DX2 ! ! D32 D(8,7,18,19) -35.484 estimate D2E/DX2 ! ! D33 D(9,7,18,19) -153.9664 estimate D2E/DX2 ! ! D34 D(7,9,12,13) 60.7808 estimate D2E/DX2 ! ! D35 D(7,9,12,14) -59.9325 estimate D2E/DX2 ! ! D36 D(7,9,12,15) -179.7604 estimate D2E/DX2 ! ! D37 D(10,9,12,13) -177.3395 estimate D2E/DX2 ! ! D38 D(10,9,12,14) 61.9472 estimate D2E/DX2 ! ! D39 D(10,9,12,15) -57.8808 estimate D2E/DX2 ! ! D40 D(11,9,12,13) -60.0112 estimate D2E/DX2 ! ! D41 D(11,9,12,14) 179.2755 estimate D2E/DX2 ! ! D42 D(11,9,12,15) 59.4476 estimate D2E/DX2 ! ! D43 D(7,18,19,20) 120.5229 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 -1.030140 2.307935 -0.626567 2 6 0 -1.550455 1.555500 -0.027884 3 1 0 -1.451316 1.827427 1.027886 4 1 0 -2.610483 1.556242 -0.300645 5 6 0 -0.965102 0.178557 -0.298412 6 1 0 -1.104186 -0.108771 -1.345669 7 6 0 0.506173 -0.031275 0.114382 8 1 0 0.602612 0.071855 1.202581 9 6 0 1.059773 -1.383598 -0.350583 10 1 0 1.102892 -1.380836 -1.448431 11 1 0 0.333928 -2.154810 -0.067028 12 6 0 2.436330 -1.718386 0.233050 13 1 0 2.400411 -1.771658 1.328505 14 1 0 3.182153 -0.967313 -0.048103 15 1 0 2.784704 -2.690230 -0.134490 16 8 0 -1.711384 -0.818783 0.496954 17 8 0 -2.873006 -1.130083 -0.053286 18 8 0 1.338071 0.958630 -0.510219 19 8 0 1.321009 2.172438 0.302120 20 1 0 2.271592 2.247749 0.504100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.093301 0.000000 3 H 1.773553 1.094725 0.000000 4 H 1.780099 1.094559 1.783873 0.000000 5 C 2.155497 1.520459 2.171231 2.145996 0.000000 6 H 2.522510 2.169219 3.082714 2.476545 1.094828 7 C 2.895024 2.601502 2.849741 3.522216 1.542426 8 H 3.318390 2.889800 2.707614 3.845396 2.173038 9 C 4.251037 3.944074 4.303072 4.702758 2.557962 10 H 4.339622 4.204792 4.790519 4.871652 2.833875 11 H 4.699985 4.161590 4.499349 4.742999 2.680601 12 C 5.382064 5.165353 5.321498 6.039730 3.930723 13 H 5.677505 5.340329 5.280112 6.232023 4.216263 14 H 5.367055 5.363075 5.517006 6.323507 4.309918 15 H 6.306887 6.068871 6.301128 6.867909 4.724178 16 O 3.391572 2.436919 2.711448 2.661820 1.477914 17 O 3.942686 2.993684 3.454996 2.710433 2.326526 18 O 2.728110 2.988726 3.301705 3.999017 2.440898 19 O 2.531545 2.955473 2.886443 4.024879 3.092330 20 H 3.490482 3.920492 3.782997 4.996044 3.924509 6 7 8 9 10 6 H 0.000000 7 C 2.175089 0.000000 8 H 3.072355 1.097321 0.000000 9 C 2.701499 1.533442 2.177076 0.000000 10 H 2.549491 2.149366 3.064059 1.098698 0.000000 11 H 2.808802 2.138219 2.577234 1.096368 1.760289 12 C 4.197436 2.566307 2.739977 1.532194 2.172412 13 H 4.711539 2.844497 2.578076 2.183400 3.089931 14 H 4.559986 2.839619 3.049281 2.183869 2.540718 15 H 4.822276 3.510510 3.765421 2.174712 2.503886 16 O 2.065930 2.384133 2.577930 2.952397 3.467070 17 O 2.417035 3.557294 3.886101 3.952139 4.221027 18 O 2.793195 1.435999 2.064208 2.364099 2.531532 19 O 3.714929 2.357022 2.395699 3.624867 3.967085 20 H 4.513392 2.909044 2.829821 3.922457 4.283091 11 12 13 14 15 11 H 0.000000 12 C 2.168088 0.000000 13 H 2.522830 1.097338 0.000000 14 H 3.085918 1.095176 1.775709 0.000000 15 H 2.509488 1.095870 1.769692 1.770274 0.000000 16 O 2.507258 4.252348 4.301896 4.926038 4.910788 17 O 3.366702 5.349499 5.489070 6.057349 5.869441 18 O 3.301247 2.987480 3.458894 2.706187 3.943108 19 O 4.453726 4.048114 4.215978 3.666681 5.096918 20 H 4.843888 3.978798 4.105103 3.386838 5.005469 16 17 18 19 20 16 O 0.000000 17 O 1.322512 0.000000 18 O 3.670527 4.722783 0.000000 19 O 4.263891 5.350021 1.460656 0.000000 20 H 5.026705 6.179589 1.887361 0.974718 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 1.030140 2.307935 0.626567 2 6 0 1.550455 1.555500 0.027884 3 1 0 1.451316 1.827427 -1.027886 4 1 0 2.610483 1.556242 0.300645 5 6 0 0.965102 0.178557 0.298412 6 1 0 1.104186 -0.108771 1.345669 7 6 0 -0.506173 -0.031275 -0.114382 8 1 0 -0.602612 0.071855 -1.202581 9 6 0 -1.059773 -1.383598 0.350583 10 1 0 -1.102892 -1.380836 1.448431 11 1 0 -0.333928 -2.154810 0.067028 12 6 0 -2.436330 -1.718386 -0.233050 13 1 0 -2.400411 -1.771658 -1.328505 14 1 0 -3.182153 -0.967313 0.048103 15 1 0 -2.784704 -2.690230 0.134490 16 8 0 1.711384 -0.818783 -0.496954 17 8 0 2.873006 -1.130083 0.053286 18 8 0 -1.338071 0.958630 0.510219 19 8 0 -1.321009 2.172438 -0.302120 20 1 0 -2.271592 2.247749 -0.504100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9232843 1.1765450 0.7793686 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 496.1659406945 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 = 496.1543326529 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.71D-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) = -497.858971818 A.U. after 19 cycles NFock= 19 Conv=0.53D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7548 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7548, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.37208 -19.32946 -19.32531 -19.32521 -10.36145 Alpha occ. eigenvalues -- -10.36067 -10.30118 -10.28609 -10.28602 -1.29228 Alpha occ. eigenvalues -- -1.23379 -1.03928 -0.98716 -0.88543 -0.85467 Alpha occ. eigenvalues -- -0.78918 -0.71395 -0.69391 -0.64222 -0.62281 Alpha occ. eigenvalues -- -0.59353 -0.58729 -0.56843 -0.53899 -0.52917 Alpha occ. eigenvalues -- -0.52363 -0.50354 -0.48401 -0.47936 -0.45595 Alpha occ. eigenvalues -- -0.45021 -0.44008 -0.42983 -0.40953 -0.37757 Alpha occ. eigenvalues -- -0.36802 -0.36019 Alpha virt. eigenvalues -- 0.02661 0.03365 0.03845 0.04232 0.05371 Alpha virt. eigenvalues -- 0.05416 0.05813 0.06321 0.06717 0.07803 Alpha virt. eigenvalues -- 0.08034 0.08236 0.09892 0.10567 0.11092 Alpha virt. eigenvalues -- 0.11558 0.11619 0.12685 0.13025 0.13226 Alpha virt. eigenvalues -- 0.13527 0.13841 0.14350 0.14595 0.15079 Alpha virt. eigenvalues -- 0.15825 0.16393 0.16573 0.17202 0.17410 Alpha virt. eigenvalues -- 0.18477 0.18683 0.19604 0.19920 0.20195 Alpha virt. eigenvalues -- 0.20589 0.21077 0.21730 0.22585 0.22837 Alpha virt. eigenvalues -- 0.23669 0.23982 0.24400 0.24628 0.25037 Alpha virt. eigenvalues -- 0.25297 0.25761 0.26456 0.27378 0.28098 Alpha virt. eigenvalues -- 0.28265 0.29084 0.29476 0.30359 0.30726 Alpha virt. eigenvalues -- 0.30805 0.31945 0.32165 0.32367 0.33513 Alpha virt. eigenvalues -- 0.33721 0.33946 0.34483 0.34969 0.35664 Alpha virt. eigenvalues -- 0.35924 0.36276 0.37081 0.37490 0.37812 Alpha virt. eigenvalues -- 0.37929 0.38660 0.39015 0.39591 0.40248 Alpha virt. eigenvalues -- 0.40434 0.40951 0.41633 0.41775 0.42242 Alpha virt. eigenvalues -- 0.42578 0.42685 0.43121 0.43305 0.44227 Alpha virt. eigenvalues -- 0.44511 0.45313 0.45717 0.46124 0.46649 Alpha virt. eigenvalues -- 0.46887 0.48089 0.48387 0.48885 0.49879 Alpha virt. eigenvalues -- 0.50019 0.50379 0.51631 0.52130 0.52538 Alpha virt. eigenvalues -- 0.52882 0.53999 0.54185 0.54986 0.55227 Alpha virt. eigenvalues -- 0.56117 0.56382 0.56775 0.57191 0.57732 Alpha virt. eigenvalues -- 0.58882 0.59616 0.59905 0.60071 0.61050 Alpha virt. eigenvalues -- 0.61204 0.62809 0.63193 0.63420 0.64218 Alpha virt. eigenvalues -- 0.65658 0.66261 0.67044 0.68137 0.69530 Alpha virt. eigenvalues -- 0.70233 0.71382 0.71918 0.72760 0.73320 Alpha virt. eigenvalues -- 0.73686 0.74322 0.74721 0.75640 0.75910 Alpha virt. eigenvalues -- 0.76692 0.77273 0.78153 0.78626 0.79068 Alpha virt. eigenvalues -- 0.79720 0.80505 0.81275 0.81503 0.82035 Alpha virt. eigenvalues -- 0.82383 0.83648 0.83888 0.84653 0.85774 Alpha virt. eigenvalues -- 0.86223 0.87030 0.87125 0.87910 0.88623 Alpha virt. eigenvalues -- 0.89465 0.90187 0.90498 0.91720 0.91897 Alpha virt. eigenvalues -- 0.92187 0.92756 0.93734 0.94047 0.94230 Alpha virt. eigenvalues -- 0.94591 0.94961 0.96201 0.96452 0.97151 Alpha virt. eigenvalues -- 0.97846 0.98086 0.98960 0.99013 1.00554 Alpha virt. eigenvalues -- 1.01061 1.02362 1.03003 1.03913 1.04055 Alpha virt. eigenvalues -- 1.04465 1.05122 1.05450 1.05874 1.06295 Alpha virt. eigenvalues -- 1.07924 1.08035 1.08817 1.09195 1.10006 Alpha virt. eigenvalues -- 1.10111 1.11683 1.12289 1.12917 1.13648 Alpha virt. eigenvalues -- 1.14984 1.15372 1.15644 1.17428 1.17557 Alpha virt. eigenvalues -- 1.17866 1.19171 1.19609 1.20529 1.21303 Alpha virt. eigenvalues -- 1.22197 1.22590 1.22926 1.24056 1.24695 Alpha virt. eigenvalues -- 1.25307 1.26381 1.27512 1.28048 1.29441 Alpha virt. eigenvalues -- 1.30153 1.31594 1.32729 1.33257 1.33683 Alpha virt. eigenvalues -- 1.34718 1.35414 1.36100 1.36834 1.37651 Alpha virt. eigenvalues -- 1.38395 1.38838 1.40118 1.40857 1.41175 Alpha virt. eigenvalues -- 1.41311 1.42300 1.43786 1.43977 1.45146 Alpha virt. eigenvalues -- 1.46162 1.47254 1.47696 1.48159 1.49794 Alpha virt. eigenvalues -- 1.49994 1.50837 1.51153 1.52187 1.53350 Alpha virt. eigenvalues -- 1.53692 1.54178 1.55228 1.56060 1.56838 Alpha virt. eigenvalues -- 1.57237 1.58083 1.58364 1.58959 1.60330 Alpha virt. eigenvalues -- 1.61784 1.62072 1.62613 1.63048 1.63413 Alpha virt. eigenvalues -- 1.64643 1.64727 1.65765 1.67049 1.67625 Alpha virt. eigenvalues -- 1.68161 1.68840 1.69564 1.71119 1.71905 Alpha virt. eigenvalues -- 1.73195 1.73300 1.74030 1.74882 1.75886 Alpha virt. eigenvalues -- 1.76649 1.77410 1.77890 1.78272 1.79477 Alpha virt. eigenvalues -- 1.80275 1.81803 1.82647 1.83750 1.84786 Alpha virt. eigenvalues -- 1.85162 1.85742 1.86203 1.87551 1.87982 Alpha virt. eigenvalues -- 1.88311 1.90475 1.90543 1.91797 1.93424 Alpha virt. eigenvalues -- 1.94166 1.94972 1.96603 1.98202 1.99608 Alpha virt. eigenvalues -- 2.00639 2.01227 2.02050 2.03111 2.04692 Alpha virt. eigenvalues -- 2.05553 2.06251 2.08081 2.08724 2.09372 Alpha virt. eigenvalues -- 2.09857 2.11205 2.13083 2.13179 2.13751 Alpha virt. eigenvalues -- 2.14654 2.15193 2.16011 2.16243 2.17582 Alpha virt. eigenvalues -- 2.18778 2.19509 2.20957 2.22125 2.22829 Alpha virt. eigenvalues -- 2.22930 2.23681 2.26041 2.26864 2.27276 Alpha virt. eigenvalues -- 2.29048 2.30891 2.31626 2.33565 2.34779 Alpha virt. eigenvalues -- 2.35826 2.37121 2.38234 2.39413 2.40992 Alpha virt. eigenvalues -- 2.41592 2.42521 2.44453 2.45593 2.46919 Alpha virt. eigenvalues -- 2.48666 2.50394 2.52124 2.53101 2.54056 Alpha virt. eigenvalues -- 2.55034 2.56660 2.58401 2.61026 2.62945 Alpha virt. eigenvalues -- 2.64443 2.64978 2.66391 2.67541 2.70362 Alpha virt. eigenvalues -- 2.72199 2.72516 2.74288 2.76675 2.79611 Alpha virt. eigenvalues -- 2.80548 2.81663 2.84309 2.85436 2.86791 Alpha virt. eigenvalues -- 2.89224 2.91066 2.93074 2.94691 2.98588 Alpha virt. eigenvalues -- 3.00426 3.02666 3.04390 3.06317 3.10039 Alpha virt. eigenvalues -- 3.10940 3.13824 3.14508 3.17396 3.21162 Alpha virt. eigenvalues -- 3.21682 3.22247 3.23762 3.24575 3.25517 Alpha virt. eigenvalues -- 3.28070 3.30025 3.31940 3.32588 3.34027 Alpha virt. eigenvalues -- 3.36363 3.37856 3.38672 3.39374 3.42927 Alpha virt. eigenvalues -- 3.43307 3.43834 3.44903 3.46016 3.47282 Alpha virt. eigenvalues -- 3.48523 3.49902 3.49973 3.51643 3.53856 Alpha virt. eigenvalues -- 3.55153 3.55897 3.57453 3.58227 3.58821 Alpha virt. eigenvalues -- 3.61001 3.62094 3.63870 3.64135 3.65492 Alpha virt. eigenvalues -- 3.68041 3.68520 3.69260 3.70937 3.72480 Alpha virt. eigenvalues -- 3.73667 3.74035 3.74351 3.76740 3.78753 Alpha virt. eigenvalues -- 3.79526 3.80360 3.81820 3.82947 3.86307 Alpha virt. eigenvalues -- 3.87229 3.89198 3.90203 3.90864 3.94449 Alpha virt. eigenvalues -- 3.95933 3.96227 3.97084 3.98230 3.99791 Alpha virt. eigenvalues -- 4.02597 4.03111 4.04303 4.04722 4.05049 Alpha virt. eigenvalues -- 4.05599 4.07102 4.08069 4.08844 4.10054 Alpha virt. eigenvalues -- 4.12043 4.13544 4.16061 4.16552 4.19172 Alpha virt. eigenvalues -- 4.21019 4.21703 4.22318 4.25007 4.25468 Alpha virt. eigenvalues -- 4.28009 4.29067 4.31213 4.32078 4.32896 Alpha virt. eigenvalues -- 4.34556 4.35812 4.37254 4.37943 4.40107 Alpha virt. eigenvalues -- 4.40777 4.43092 4.43823 4.45812 4.46977 Alpha virt. eigenvalues -- 4.49565 4.50530 4.52192 4.52453 4.54461 Alpha virt. eigenvalues -- 4.55877 4.57577 4.58502 4.59927 4.60262 Alpha virt. eigenvalues -- 4.61628 4.62027 4.64079 4.66877 4.68643 Alpha virt. eigenvalues -- 4.69026 4.70892 4.73734 4.74781 4.77300 Alpha virt. eigenvalues -- 4.79512 4.81714 4.83529 4.85050 4.86765 Alpha virt. eigenvalues -- 4.89759 4.90368 4.93521 4.93919 4.95337 Alpha virt. eigenvalues -- 4.96087 4.97330 4.99027 5.00906 5.01870 Alpha virt. eigenvalues -- 5.03600 5.05217 5.05491 5.06741 5.10148 Alpha virt. eigenvalues -- 5.10993 5.13368 5.15517 5.16715 5.17860 Alpha virt. eigenvalues -- 5.18632 5.19752 5.20691 5.22043 5.24179 Alpha virt. eigenvalues -- 5.25015 5.27430 5.29161 5.31774 5.33804 Alpha virt. eigenvalues -- 5.37334 5.39030 5.41307 5.44210 5.45158 Alpha virt. eigenvalues -- 5.49356 5.50363 5.52005 5.53263 5.55645 Alpha virt. eigenvalues -- 5.59186 5.60993 5.63255 5.65243 5.67764 Alpha virt. eigenvalues -- 5.74128 5.74554 5.77906 5.82275 5.85568 Alpha virt. eigenvalues -- 5.88246 5.89645 5.92937 5.93883 5.96262 Alpha virt. eigenvalues -- 5.96771 6.00608 6.04108 6.06605 6.09294 Alpha virt. eigenvalues -- 6.16519 6.20229 6.20936 6.23806 6.24900 Alpha virt. eigenvalues -- 6.27944 6.30759 6.36621 6.37322 6.40845 Alpha virt. eigenvalues -- 6.42644 6.47369 6.48694 6.49651 6.54077 Alpha virt. eigenvalues -- 6.55368 6.56586 6.60185 6.62226 6.64305 Alpha virt. eigenvalues -- 6.64729 6.67674 6.68707 6.71476 6.75627 Alpha virt. eigenvalues -- 6.76396 6.76907 6.81249 6.84553 6.88376 Alpha virt. eigenvalues -- 6.89577 6.94245 6.96632 6.98026 6.99408 Alpha virt. eigenvalues -- 7.03563 7.06121 7.10243 7.12232 7.14285 Alpha virt. eigenvalues -- 7.16216 7.19589 7.21371 7.25724 7.30516 Alpha virt. eigenvalues -- 7.36986 7.44831 7.49872 7.56190 7.67097 Alpha virt. eigenvalues -- 7.79991 7.82438 7.91727 8.14372 8.28761 Alpha virt. eigenvalues -- 8.29933 13.24449 14.86880 15.03929 15.49351 Alpha virt. eigenvalues -- 17.05142 17.28638 17.52923 17.91128 18.87488 Beta occ. eigenvalues -- -19.36331 -19.32948 -19.32530 -19.30820 -10.36143 Beta occ. eigenvalues -- -10.36098 -10.30116 -10.28602 -10.28584 -1.26368 Beta occ. eigenvalues -- -1.23376 -1.03840 -0.95909 -0.88272 -0.84253 Beta occ. eigenvalues -- -0.78748 -0.71047 -0.69205 -0.64118 -0.61214 Beta occ. eigenvalues -- -0.57997 -0.57162 -0.55021 -0.52973 -0.52594 Beta occ. eigenvalues -- -0.51553 -0.49237 -0.48345 -0.46512 -0.45048 Beta occ. eigenvalues -- -0.44789 -0.43542 -0.42377 -0.40854 -0.36933 Beta occ. eigenvalues -- -0.34879 Beta virt. eigenvalues -- -0.03494 0.02662 0.03379 0.03888 0.04251 Beta virt. eigenvalues -- 0.05422 0.05441 0.05821 0.06381 0.06719 Beta virt. eigenvalues -- 0.07885 0.08053 0.08244 0.09926 0.10638 Beta virt. eigenvalues -- 0.11122 0.11618 0.11822 0.12738 0.13068 Beta virt. eigenvalues -- 0.13298 0.13631 0.13889 0.14389 0.14660 Beta virt. eigenvalues -- 0.15175 0.15866 0.16484 0.16703 0.17256 Beta virt. eigenvalues -- 0.17507 0.18515 0.18789 0.19614 0.19974 Beta virt. eigenvalues -- 0.20231 0.20727 0.21797 0.21959 0.22645 Beta virt. eigenvalues -- 0.22886 0.23704 0.24103 0.24435 0.24718 Beta virt. eigenvalues -- 0.25223 0.25432 0.25855 0.26488 0.27478 Beta virt. eigenvalues -- 0.28237 0.28350 0.29224 0.29579 0.30391 Beta virt. eigenvalues -- 0.30804 0.30967 0.31974 0.32204 0.32550 Beta virt. eigenvalues -- 0.33539 0.33729 0.34022 0.34489 0.35026 Beta virt. eigenvalues -- 0.35686 0.36000 0.36308 0.37126 0.37506 Beta virt. eigenvalues -- 0.37843 0.37966 0.38667 0.39093 0.39627 Beta virt. eigenvalues -- 0.40253 0.40472 0.40982 0.41661 0.41789 Beta virt. eigenvalues -- 0.42296 0.42589 0.42716 0.43155 0.43330 Beta virt. eigenvalues -- 0.44261 0.44538 0.45381 0.45732 0.46153 Beta virt. eigenvalues -- 0.46680 0.46902 0.48144 0.48444 0.48900 Beta virt. eigenvalues -- 0.49943 0.50034 0.50409 0.51649 0.52195 Beta virt. eigenvalues -- 0.52588 0.52907 0.54022 0.54216 0.55009 Beta virt. eigenvalues -- 0.55241 0.56162 0.56411 0.56802 0.57244 Beta virt. eigenvalues -- 0.57755 0.58915 0.59643 0.59941 0.60170 Beta virt. eigenvalues -- 0.61100 0.61260 0.62937 0.63241 0.63496 Beta virt. eigenvalues -- 0.64264 0.65714 0.66301 0.67076 0.68296 Beta virt. eigenvalues -- 0.69591 0.70291 0.71526 0.71963 0.72861 Beta virt. eigenvalues -- 0.73400 0.73730 0.74367 0.74791 0.75696 Beta virt. eigenvalues -- 0.76006 0.76802 0.77530 0.78344 0.78665 Beta virt. eigenvalues -- 0.79120 0.79761 0.80618 0.81381 0.81626 Beta virt. eigenvalues -- 0.82109 0.82518 0.83806 0.84083 0.84745 Beta virt. eigenvalues -- 0.85859 0.86274 0.87108 0.87198 0.88065 Beta virt. eigenvalues -- 0.88676 0.89578 0.90207 0.90554 0.91765 Beta virt. eigenvalues -- 0.91986 0.92319 0.92868 0.93797 0.94119 Beta virt. eigenvalues -- 0.94341 0.94624 0.95037 0.96259 0.96590 Beta virt. eigenvalues -- 0.97290 0.97871 0.98146 0.99023 0.99119 Beta virt. eigenvalues -- 1.00608 1.01102 1.02410 1.03077 1.03950 Beta virt. eigenvalues -- 1.04105 1.04479 1.05213 1.05470 1.05931 Beta virt. eigenvalues -- 1.06426 1.07953 1.08235 1.08864 1.09259 Beta virt. eigenvalues -- 1.10082 1.10178 1.11737 1.12363 1.12953 Beta virt. eigenvalues -- 1.13668 1.15036 1.15471 1.15759 1.17507 Beta virt. eigenvalues -- 1.17630 1.17888 1.19227 1.19646 1.20581 Beta virt. eigenvalues -- 1.21407 1.22216 1.22665 1.22953 1.24090 Beta virt. eigenvalues -- 1.24748 1.25345 1.26399 1.27546 1.28084 Beta virt. eigenvalues -- 1.29483 1.30169 1.31635 1.32810 1.33335 Beta virt. eigenvalues -- 1.33722 1.34777 1.35481 1.36266 1.36873 Beta virt. eigenvalues -- 1.37899 1.38470 1.38897 1.40172 1.40972 Beta virt. eigenvalues -- 1.41277 1.41439 1.42358 1.43834 1.44381 Beta virt. eigenvalues -- 1.45190 1.46184 1.47291 1.47817 1.48428 Beta virt. eigenvalues -- 1.49877 1.50031 1.50882 1.51315 1.52233 Beta virt. eigenvalues -- 1.53385 1.53745 1.54210 1.55271 1.56192 Beta virt. eigenvalues -- 1.56959 1.57273 1.58119 1.58437 1.59005 Beta virt. eigenvalues -- 1.60355 1.61824 1.62177 1.62641 1.63137 Beta virt. eigenvalues -- 1.63470 1.64692 1.64854 1.65861 1.67139 Beta virt. eigenvalues -- 1.67701 1.68214 1.68875 1.69625 1.71189 Beta virt. eigenvalues -- 1.71993 1.73240 1.73400 1.74127 1.74966 Beta virt. eigenvalues -- 1.75926 1.76778 1.77507 1.77928 1.78356 Beta virt. eigenvalues -- 1.79564 1.80328 1.81863 1.82797 1.83821 Beta virt. eigenvalues -- 1.84873 1.85253 1.85826 1.86306 1.87621 Beta virt. eigenvalues -- 1.88074 1.88379 1.90527 1.90631 1.91892 Beta virt. eigenvalues -- 1.93495 1.94240 1.95023 1.96782 1.98363 Beta virt. eigenvalues -- 1.99747 2.00865 2.01404 2.02237 2.03204 Beta virt. eigenvalues -- 2.05124 2.05781 2.06498 2.08250 2.08935 Beta virt. eigenvalues -- 2.09710 2.10151 2.11741 2.13252 2.13532 Beta virt. eigenvalues -- 2.13943 2.14789 2.15706 2.16242 2.17296 Beta virt. eigenvalues -- 2.18072 2.19082 2.19810 2.21236 2.22284 Beta virt. eigenvalues -- 2.23019 2.23228 2.24137 2.26667 2.27201 Beta virt. eigenvalues -- 2.27837 2.29278 2.31042 2.31873 2.33924 Beta virt. eigenvalues -- 2.35005 2.36140 2.37293 2.38413 2.39694 Beta virt. eigenvalues -- 2.41155 2.41799 2.42938 2.44859 2.45869 Beta virt. eigenvalues -- 2.47146 2.48845 2.50518 2.52310 2.53498 Beta virt. eigenvalues -- 2.54156 2.55155 2.57009 2.58594 2.61099 Beta virt. eigenvalues -- 2.63128 2.64672 2.65172 2.66610 2.67782 Beta virt. eigenvalues -- 2.70655 2.72560 2.72718 2.74409 2.76848 Beta virt. eigenvalues -- 2.79703 2.80687 2.81877 2.84616 2.85587 Beta virt. eigenvalues -- 2.87114 2.89473 2.91304 2.93286 2.94953 Beta virt. eigenvalues -- 2.98802 3.00584 3.03006 3.04463 3.06687 Beta virt. eigenvalues -- 3.10220 3.11215 3.14137 3.14624 3.17566 Beta virt. eigenvalues -- 3.21300 3.21730 3.22391 3.24005 3.24994 Beta virt. eigenvalues -- 3.25864 3.28218 3.30863 3.32030 3.32648 Beta virt. eigenvalues -- 3.34280 3.36472 3.38044 3.39030 3.39461 Beta virt. eigenvalues -- 3.43009 3.43517 3.43922 3.44958 3.46072 Beta virt. eigenvalues -- 3.47368 3.48636 3.49976 3.50044 3.51773 Beta virt. eigenvalues -- 3.53913 3.55194 3.55943 3.57503 3.58324 Beta virt. eigenvalues -- 3.58873 3.61022 3.62164 3.63900 3.64178 Beta virt. eigenvalues -- 3.65541 3.68096 3.68578 3.69314 3.71024 Beta virt. eigenvalues -- 3.72530 3.73687 3.74096 3.74388 3.76771 Beta virt. eigenvalues -- 3.78928 3.79547 3.80411 3.81929 3.82972 Beta virt. eigenvalues -- 3.86347 3.87304 3.89251 3.90249 3.90908 Beta virt. eigenvalues -- 3.94497 3.95968 3.96324 3.97120 3.98264 Beta virt. eigenvalues -- 3.99849 4.02640 4.03230 4.04354 4.04840 Beta virt. eigenvalues -- 4.05111 4.05649 4.07165 4.08188 4.09035 Beta virt. eigenvalues -- 4.10131 4.12074 4.13654 4.16111 4.16609 Beta virt. eigenvalues -- 4.19203 4.21200 4.21825 4.22353 4.25032 Beta virt. eigenvalues -- 4.25668 4.28797 4.29128 4.31457 4.32158 Beta virt. eigenvalues -- 4.33178 4.34714 4.36033 4.37510 4.38449 Beta virt. eigenvalues -- 4.40339 4.40870 4.43463 4.43995 4.45979 Beta virt. eigenvalues -- 4.48251 4.49649 4.50898 4.52381 4.53266 Beta virt. eigenvalues -- 4.54972 4.56211 4.57723 4.58610 4.60275 Beta virt. eigenvalues -- 4.60437 4.61734 4.62337 4.64158 4.67148 Beta virt. eigenvalues -- 4.68747 4.69187 4.70936 4.73825 4.75203 Beta virt. eigenvalues -- 4.77450 4.79690 4.81818 4.83799 4.85083 Beta virt. eigenvalues -- 4.86981 4.89858 4.90607 4.93656 4.94274 Beta virt. eigenvalues -- 4.95375 4.96267 4.97355 4.99067 5.00966 Beta virt. eigenvalues -- 5.01973 5.03693 5.05228 5.05593 5.06784 Beta virt. eigenvalues -- 5.10188 5.11049 5.13404 5.15622 5.16864 Beta virt. eigenvalues -- 5.17970 5.18662 5.19788 5.20712 5.22062 Beta virt. eigenvalues -- 5.24207 5.25092 5.27535 5.29207 5.31811 Beta virt. eigenvalues -- 5.33870 5.37372 5.39051 5.41332 5.44234 Beta virt. eigenvalues -- 5.45202 5.49423 5.50430 5.52046 5.53286 Beta virt. eigenvalues -- 5.55684 5.59247 5.61100 5.63409 5.65294 Beta virt. eigenvalues -- 5.68046 5.74213 5.74684 5.78714 5.82500 Beta virt. eigenvalues -- 5.85696 5.88291 5.89829 5.93316 5.94977 Beta virt. eigenvalues -- 5.96506 5.97248 6.01055 6.04492 6.07492 Beta virt. eigenvalues -- 6.09650 6.16701 6.20893 6.23953 6.25815 Beta virt. eigenvalues -- 6.28601 6.29005 6.31542 6.36675 6.37821 Beta virt. eigenvalues -- 6.41400 6.44224 6.47546 6.49682 6.51244 Beta virt. eigenvalues -- 6.54243 6.56162 6.56746 6.61478 6.63188 Beta virt. eigenvalues -- 6.64831 6.66181 6.68158 6.69916 6.71859 Beta virt. eigenvalues -- 6.76271 6.80177 6.82142 6.82503 6.84776 Beta virt. eigenvalues -- 6.88529 6.90984 6.94658 6.97293 6.99635 Beta virt. eigenvalues -- 7.01324 7.05372 7.07105 7.10550 7.14853 Beta virt. eigenvalues -- 7.15484 7.17980 7.20161 7.21967 7.27976 Beta virt. eigenvalues -- 7.31255 7.38405 7.46583 7.50984 7.56301 Beta virt. eigenvalues -- 7.67134 7.80968 7.82533 7.92876 8.14388 Beta virt. eigenvalues -- 8.29685 8.30007 13.27391 14.87409 15.04749 Beta virt. eigenvalues -- 15.49373 17.05147 17.28648 17.52923 17.91140 Beta virt. eigenvalues -- 18.87494 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.340460 0.326129 -0.007263 -0.022641 0.021199 0.018094 2 C 0.326129 6.259460 0.370078 0.518875 -0.219013 -0.164968 3 H -0.007263 0.370078 0.415692 -0.012198 -0.030940 -0.014623 4 H -0.022641 0.518875 -0.012198 0.459180 -0.098852 -0.055037 5 C 0.021199 -0.219013 -0.030940 -0.098852 6.063848 0.432348 6 H 0.018094 -0.164968 -0.014623 -0.055037 0.432348 0.625366 7 C 0.010017 -0.016863 -0.018968 -0.009004 -0.232006 -0.101528 8 H 0.005388 -0.050809 -0.027950 -0.006642 -0.063458 0.017638 9 C -0.001434 0.007837 0.006565 0.005517 -0.004102 -0.014253 10 H -0.000336 0.007443 0.000560 0.001827 -0.025055 -0.032012 11 H -0.000559 0.004155 0.001543 0.000140 -0.014027 0.006018 12 C 0.000856 -0.002918 -0.000332 -0.000028 -0.034353 0.000985 13 H -0.000131 0.000004 0.000082 0.000173 0.005687 0.000643 14 H 0.000019 0.000371 -0.000172 0.000031 0.003104 0.001204 15 H 0.000142 -0.000226 0.000025 -0.000089 -0.002154 -0.001102 16 O -0.002951 0.049753 0.025598 0.012693 -0.038196 -0.054417 17 O -0.001302 0.010830 0.011088 -0.016383 -0.127820 0.070257 18 O 0.010194 -0.006592 0.000572 -0.003657 0.028507 0.022831 19 O -0.015540 -0.022405 0.005198 -0.000447 0.047025 -0.000816 20 H 0.001427 0.002897 0.000570 -0.000521 -0.021527 -0.000078 7 8 9 10 11 12 1 H 0.010017 0.005388 -0.001434 -0.000336 -0.000559 0.000856 2 C -0.016863 -0.050809 0.007837 0.007443 0.004155 -0.002918 3 H -0.018968 -0.027950 0.006565 0.000560 0.001543 -0.000332 4 H -0.009004 -0.006642 0.005517 0.001827 0.000140 -0.000028 5 C -0.232006 -0.063458 -0.004102 -0.025055 -0.014027 -0.034353 6 H -0.101528 0.017638 -0.014253 -0.032012 0.006018 0.000985 7 C 5.578469 0.242430 -0.050863 -0.066628 0.003177 0.026403 8 H 0.242430 0.741309 -0.131271 0.014442 -0.009498 -0.018138 9 C -0.050863 -0.131271 5.880345 0.442063 0.398841 -0.010171 10 H -0.066628 0.014442 0.442063 0.496787 -0.026155 -0.023026 11 H 0.003177 -0.009498 0.398841 -0.026155 0.383503 -0.035862 12 C 0.026403 -0.018138 -0.010171 -0.023026 -0.035862 5.930643 13 H -0.002148 -0.009272 0.008071 -0.003711 -0.001253 0.382626 14 H -0.019671 -0.010371 0.026048 -0.014651 0.004824 0.373431 15 H 0.002017 -0.000057 -0.038564 0.006476 -0.007391 0.421650 16 O 0.018373 0.003211 -0.007281 -0.007010 -0.029328 0.002990 17 O -0.016333 -0.001919 -0.006848 -0.001698 0.009407 -0.001349 18 O -0.095778 -0.068184 0.026203 0.017575 -0.004660 -0.004739 19 O -0.145530 0.032437 0.000732 0.001240 -0.002655 0.001543 20 H 0.012318 0.017222 -0.000803 -0.001516 0.000607 0.001444 13 14 15 16 17 18 1 H -0.000131 0.000019 0.000142 -0.002951 -0.001302 0.010194 2 C 0.000004 0.000371 -0.000226 0.049753 0.010830 -0.006592 3 H 0.000082 -0.000172 0.000025 0.025598 0.011088 0.000572 4 H 0.000173 0.000031 -0.000089 0.012693 -0.016383 -0.003657 5 C 0.005687 0.003104 -0.002154 -0.038196 -0.127820 0.028507 6 H 0.000643 0.001204 -0.001102 -0.054417 0.070257 0.022831 7 C -0.002148 -0.019671 0.002017 0.018373 -0.016333 -0.095778 8 H -0.009272 -0.010371 -0.000057 0.003211 -0.001919 -0.068184 9 C 0.008071 0.026048 -0.038564 -0.007281 -0.006848 0.026203 10 H -0.003711 -0.014651 0.006476 -0.007010 -0.001698 0.017575 11 H -0.001253 0.004824 -0.007391 -0.029328 0.009407 -0.004660 12 C 0.382626 0.373431 0.421650 0.002990 -0.001349 -0.004739 13 H 0.365004 0.014725 -0.009093 -0.000299 0.000331 -0.002446 14 H 0.014725 0.360659 -0.014388 0.000359 -0.000133 -0.007658 15 H -0.009093 -0.014388 0.376601 -0.000160 -0.000182 0.002298 16 O -0.000299 0.000359 -0.000160 8.503965 -0.246047 0.005006 17 O 0.000331 -0.000133 -0.000182 -0.246047 8.711672 -0.001221 18 O -0.002446 -0.007658 0.002298 0.005006 -0.001221 8.729178 19 O -0.000262 -0.000932 -0.000238 0.000677 -0.000277 -0.148737 20 H -0.001273 0.000810 0.000012 0.000248 0.000053 0.016484 19 20 1 H -0.015540 0.001427 2 C -0.022405 0.002897 3 H 0.005198 0.000570 4 H -0.000447 -0.000521 5 C 0.047025 -0.021527 6 H -0.000816 -0.000078 7 C -0.145530 0.012318 8 H 0.032437 0.017222 9 C 0.000732 -0.000803 10 H 0.001240 -0.001516 11 H -0.002655 0.000607 12 C 0.001543 0.001444 13 H -0.000262 -0.001273 14 H -0.000932 0.000810 15 H -0.000238 0.000012 16 O 0.000677 0.000248 17 O -0.000277 0.000053 18 O -0.148737 0.016484 19 O 8.437209 0.104686 20 H 0.104686 0.718141 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.002365 0.012162 0.001830 0.003801 -0.012860 -0.003131 2 C 0.012162 -0.024077 -0.009611 -0.014492 0.029641 0.020116 3 H 0.001830 -0.009611 -0.000473 -0.002335 0.007810 0.002358 4 H 0.003801 -0.014492 -0.002335 -0.010092 0.018706 0.005620 5 C -0.012860 0.029641 0.007810 0.018706 -0.027090 -0.006933 6 H -0.003131 0.020116 0.002358 0.005620 -0.006933 -0.007523 7 C 0.000882 0.002421 0.001519 -0.001681 -0.028766 -0.004513 8 H -0.000681 0.013461 0.001682 0.001093 -0.002173 -0.002607 9 C -0.000036 -0.004724 -0.000534 -0.000161 0.000898 0.001684 10 H 0.000118 -0.000443 -0.000046 -0.000195 -0.000676 0.000308 11 H -0.000058 -0.000812 -0.000183 0.000009 0.006226 0.003244 12 C -0.000013 0.000530 0.000266 0.000069 -0.004999 -0.001315 13 H 0.000012 -0.000040 0.000003 -0.000020 -0.000069 -0.000006 14 H 0.000027 -0.000280 -0.000021 -0.000022 -0.001371 0.000075 15 H -0.000004 0.000048 0.000015 0.000008 0.000041 -0.000063 16 O 0.001666 -0.020481 -0.000415 -0.007278 0.013991 -0.009683 17 O 0.000066 0.003108 -0.001418 0.002551 -0.002504 0.003062 18 O -0.000239 0.000585 0.000171 0.000187 -0.000042 -0.000358 19 O 0.000111 -0.000788 -0.000122 -0.000118 0.001054 0.000243 20 H 0.000019 0.000064 -0.000016 -0.000006 -0.000135 0.000011 7 8 9 10 11 12 1 H 0.000882 -0.000681 -0.000036 0.000118 -0.000058 -0.000013 2 C 0.002421 0.013461 -0.004724 -0.000443 -0.000812 0.000530 3 H 0.001519 0.001682 -0.000534 -0.000046 -0.000183 0.000266 4 H -0.001681 0.001093 -0.000161 -0.000195 0.000009 0.000069 5 C -0.028766 -0.002173 0.000898 -0.000676 0.006226 -0.004999 6 H -0.004513 -0.002607 0.001684 0.000308 0.003244 -0.001315 7 C 0.034151 -0.008927 0.001548 0.001566 -0.007939 0.000967 8 H -0.008927 -0.001147 0.005948 0.001194 0.005952 -0.008988 9 C 0.001548 0.005948 -0.002151 -0.000306 -0.002954 0.000986 10 H 0.001566 0.001194 -0.000306 0.001443 -0.001377 -0.001178 11 H -0.007939 0.005952 -0.002954 -0.001377 0.012292 -0.006785 12 C 0.000967 -0.008988 0.000986 -0.001178 -0.006785 0.013043 13 H -0.000561 -0.000374 0.001370 -0.000029 0.000006 -0.000369 14 H 0.000461 -0.000151 -0.003257 -0.000419 -0.001925 0.005493 15 H 0.000082 -0.000564 -0.000031 -0.000069 -0.000320 0.000276 16 O 0.020843 -0.004820 0.003016 0.001363 -0.010259 0.002462 17 O -0.001402 0.000656 -0.002657 -0.000106 0.004585 -0.001222 18 O 0.000758 -0.001124 -0.000065 -0.000319 -0.000078 0.000547 19 O -0.000473 0.000123 -0.000187 -0.000077 -0.000104 0.000179 20 H 0.000085 0.000234 -0.000088 0.000029 0.000017 -0.000061 13 14 15 16 17 18 1 H 0.000012 0.000027 -0.000004 0.001666 0.000066 -0.000239 2 C -0.000040 -0.000280 0.000048 -0.020481 0.003108 0.000585 3 H 0.000003 -0.000021 0.000015 -0.000415 -0.001418 0.000171 4 H -0.000020 -0.000022 0.000008 -0.007278 0.002551 0.000187 5 C -0.000069 -0.001371 0.000041 0.013991 -0.002504 -0.000042 6 H -0.000006 0.000075 -0.000063 -0.009683 0.003062 -0.000358 7 C -0.000561 0.000461 0.000082 0.020843 -0.001402 0.000758 8 H -0.000374 -0.000151 -0.000564 -0.004820 0.000656 -0.001124 9 C 0.001370 -0.003257 -0.000031 0.003016 -0.002657 -0.000065 10 H -0.000029 -0.000419 -0.000069 0.001363 -0.000106 -0.000319 11 H 0.000006 -0.001925 -0.000320 -0.010259 0.004585 -0.000078 12 C -0.000369 0.005493 0.000276 0.002462 -0.001222 0.000547 13 H -0.000588 0.000337 0.000298 -0.000002 0.000033 -0.000042 14 H 0.000337 0.000520 0.000289 0.000533 -0.000114 -0.000214 15 H 0.000298 0.000289 -0.000216 0.000122 -0.000099 0.000107 16 O -0.000002 0.000533 0.000122 0.441698 -0.149835 0.000477 17 O 0.000033 -0.000114 -0.000099 -0.149835 0.859364 -0.000211 18 O -0.000042 -0.000214 0.000107 0.000477 -0.000211 -0.000733 19 O 0.000008 0.000004 0.000004 -0.000028 0.000065 0.000103 20 H 0.000012 -0.000065 -0.000002 -0.000010 -0.000001 -0.000104 19 20 1 H 0.000111 0.000019 2 C -0.000788 0.000064 3 H -0.000122 -0.000016 4 H -0.000118 -0.000006 5 C 0.001054 -0.000135 6 H 0.000243 0.000011 7 C -0.000473 0.000085 8 H 0.000123 0.000234 9 C -0.000187 -0.000088 10 H -0.000077 0.000029 11 H -0.000104 0.000017 12 C 0.000179 -0.000061 13 H 0.000008 0.000012 14 H 0.000004 -0.000065 15 H 0.000004 -0.000002 16 O -0.000028 -0.000010 17 O 0.000065 -0.000001 18 O 0.000103 -0.000104 19 O 0.000009 0.000007 20 H 0.000007 0.000037 Mulliken charges and spin densities: 1 2 1 H 0.318231 0.001306 2 C -1.074037 0.006389 3 H 0.274873 0.000480 4 H 0.227064 -0.004357 5 C 0.309785 -0.009252 6 H 0.243450 0.000588 7 C 0.882115 0.011023 8 H 0.323490 -0.001213 9 C -0.536632 -0.001700 10 H 0.213387 0.000780 11 H 0.319173 -0.000464 12 C -1.011655 -0.000111 13 H 0.252543 -0.000020 14 H 0.282392 -0.000099 15 H 0.264421 -0.000076 16 O -0.237184 0.283361 17 O -0.392128 0.713920 18 O -0.515176 -0.000595 19 O -0.292909 0.000014 20 H 0.148798 0.000026 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.253868 0.003818 5 C 0.553235 -0.008664 7 C 1.205604 0.009810 9 C -0.004072 -0.001384 12 C -0.212299 -0.000305 16 O -0.237184 0.283361 17 O -0.392128 0.713920 18 O -0.515176 -0.000595 19 O -0.144110 0.000039 Electronic spatial extent (au): = 1471.4483 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9291 Y= 0.7190 Z= -0.3031 Tot= 3.0312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0611 YY= -54.8895 ZZ= -54.4673 XY= 2.9819 XZ= 3.1232 YZ= -2.3680 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5885 YY= 0.5831 ZZ= 1.0053 XY= 2.9819 XZ= 3.1232 YZ= -2.3680 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.1220 YYY= 5.4543 ZZZ= -1.2626 XYY= -10.5024 XXY= 26.0141 XXZ= -3.8474 XZZ= 1.3496 YZZ= 1.8350 YYZ= -1.7027 XYZ= 3.7696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1059.3145 YYYY= -664.8653 ZZZZ= -117.1649 XXXY= -39.4091 XXXZ= 8.8733 YYYX= -43.3296 YYYZ= -9.2921 ZZZX= -0.8138 ZZZY= -2.4212 XXYY= -263.3055 XXZZ= -195.7440 YYZZ= -131.2949 XXYZ= -15.1492 YYXZ= 8.3803 ZZXY= -9.9424 N-N= 4.961543326529D+02 E-N=-2.159027083650D+03 KE= 4.946803683155D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00004 0.17234 0.06149 0.05748 2 C(13) 0.00554 6.22975 2.22293 2.07802 3 H(1) -0.00012 -0.53775 -0.19188 -0.17938 4 H(1) -0.00027 -1.22850 -0.43836 -0.40978 5 C(13) -0.00938 -10.54393 -3.76234 -3.51708 6 H(1) 0.00205 9.15746 3.26761 3.05460 7 C(13) 0.00061 0.68152 0.24318 0.22733 8 H(1) -0.00007 -0.31860 -0.11369 -0.10628 9 C(13) 0.00011 0.12360 0.04410 0.04123 10 H(1) 0.00015 0.67507 0.24088 0.22518 11 H(1) 0.00016 0.70748 0.25245 0.23599 12 C(13) -0.00005 -0.05609 -0.02001 -0.01871 13 H(1) 0.00002 0.06865 0.02450 0.02290 14 H(1) 0.00005 0.24250 0.08653 0.08089 15 H(1) 0.00001 0.02581 0.00921 0.00861 16 O(17) 0.04056 -24.58531 -8.77265 -8.20078 17 O(17) 0.03800 -23.03754 -8.22037 -7.68450 18 O(17) -0.00038 0.22828 0.08145 0.07614 19 O(17) 0.00003 -0.01950 -0.00696 -0.00650 20 H(1) 0.00001 0.04351 0.01553 0.01451 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001190 0.003779 -0.002589 2 Atom -0.005631 0.020588 -0.014957 3 Atom -0.004243 0.007056 -0.002813 4 Atom -0.005301 0.012572 -0.007270 5 Atom 0.003046 0.003990 -0.007036 6 Atom 0.000918 -0.004465 0.003547 7 Atom 0.009483 -0.004371 -0.005112 8 Atom 0.006065 -0.002835 -0.003230 9 Atom 0.006589 -0.003382 -0.003207 10 Atom 0.003305 -0.002529 -0.000776 11 Atom 0.008427 -0.002573 -0.005854 12 Atom 0.002483 -0.001187 -0.001296 13 Atom 0.002091 -0.001097 -0.000994 14 Atom 0.001699 -0.000852 -0.000847 15 Atom 0.001532 -0.000629 -0.000903 16 Atom -0.349389 0.546103 -0.196714 17 Atom -0.639533 1.036109 -0.396576 18 Atom 0.000205 0.000494 -0.000699 19 Atom 0.000974 0.000371 -0.001345 20 Atom 0.000822 -0.000019 -0.000803 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.002999 -0.001387 0.002458 2 Atom 0.009075 0.001312 0.004508 3 Atom -0.003063 0.000775 -0.004020 4 Atom -0.000539 0.000955 0.003817 5 Atom -0.008808 -0.004579 0.007375 6 Atom -0.007366 -0.010471 0.009190 7 Atom -0.005694 0.000634 0.000239 8 Atom -0.003678 0.003227 -0.001444 9 Atom -0.000125 -0.002923 0.000859 10 Atom 0.000546 -0.002726 -0.000402 11 Atom 0.006257 -0.001831 -0.001078 12 Atom 0.000547 0.000021 -0.000030 13 Atom 0.000574 0.000827 0.000125 14 Atom -0.000021 -0.000112 -0.000008 15 Atom 0.000823 -0.000139 -0.000056 16 Atom 0.778259 -0.574577 -0.881461 17 Atom 1.518315 -1.007954 -1.678327 18 Atom -0.000677 0.001135 0.000176 19 Atom -0.002008 -0.000046 -0.000023 20 Atom -0.001092 0.000096 -0.000052 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0035 -1.890 -0.674 -0.631 0.3150 -0.1836 0.9312 1 H(1) Bbb -0.0026 -1.365 -0.487 -0.455 0.8553 0.4802 -0.1947 Bcc 0.0061 3.255 1.162 1.086 -0.4114 0.8577 0.3083 Baa -0.0155 -2.083 -0.743 -0.695 -0.0234 -0.1181 0.9927 2 C(13) Bbb -0.0085 -1.136 -0.405 -0.379 0.9550 -0.2963 -0.0127 Bcc 0.0240 3.219 1.149 1.074 0.2957 0.9478 0.1197 Baa -0.0051 -2.709 -0.967 -0.904 0.9205 0.3108 0.2367 3 H(1) Bbb -0.0041 -2.211 -0.789 -0.737 -0.3176 0.2423 0.9168 Bcc 0.0092 4.920 1.756 1.641 -0.2276 0.9191 -0.3217 Baa -0.0083 -4.447 -1.587 -1.483 -0.3242 -0.1780 0.9291 4 H(1) Bbb -0.0050 -2.643 -0.943 -0.881 0.9458 -0.0411 0.3221 Bcc 0.0133 7.089 2.530 2.365 -0.0192 0.9832 0.1816 Baa -0.0107 -1.440 -0.514 -0.480 0.0177 -0.4393 0.8982 5 C(13) Bbb -0.0048 -0.648 -0.231 -0.216 0.7832 0.5645 0.2607 Bcc 0.0156 2.088 0.745 0.696 -0.6215 0.6989 0.3541 Baa -0.0105 -5.623 -2.006 -1.876 0.1267 0.8712 -0.4743 6 H(1) Bbb -0.0082 -4.382 -1.563 -1.462 0.8025 0.1910 0.5653 Bcc 0.0188 10.005 3.570 3.337 -0.5831 0.4522 0.6749 Baa -0.0065 -0.879 -0.313 -0.293 0.3302 0.8966 -0.2951 7 C(13) Bbb -0.0050 -0.670 -0.239 -0.223 0.0715 0.2880 0.9550 Bcc 0.0115 1.548 0.553 0.516 0.9412 -0.3364 0.0310 Baa -0.0045 -2.396 -0.855 -0.799 -0.0058 0.6500 0.7599 8 H(1) Bbb -0.0040 -2.114 -0.754 -0.705 0.4385 0.6846 -0.5822 Bcc 0.0085 4.510 1.609 1.504 0.8987 -0.3299 0.2890 Baa -0.0046 -0.611 -0.218 -0.204 0.2036 -0.5640 0.8003 9 C(13) Bbb -0.0029 -0.382 -0.136 -0.128 0.1770 0.8252 0.5365 Bcc 0.0074 0.994 0.355 0.332 0.9629 -0.0324 -0.2678 Baa -0.0026 -1.397 -0.498 -0.466 0.0250 0.9684 0.2482 10 H(1) Bbb -0.0021 -1.128 -0.402 -0.376 0.4557 -0.2320 0.8594 Bcc 0.0047 2.524 0.901 0.842 0.8898 0.0917 -0.4471 Baa -0.0062 -3.296 -1.176 -1.099 -0.0102 0.3026 0.9531 11 H(1) Bbb -0.0053 -2.848 -1.016 -0.950 -0.4279 0.8601 -0.2777 Bcc 0.0115 6.144 2.192 2.049 0.9037 0.4107 -0.1208 Baa -0.0013 -0.177 -0.063 -0.059 -0.0818 0.5359 0.8403 12 C(13) Bbb -0.0012 -0.167 -0.060 -0.056 -0.1191 0.8319 -0.5421 Bcc 0.0026 0.344 0.123 0.115 0.9895 0.1444 0.0042 Baa -0.0012 -0.649 -0.232 -0.217 -0.2893 0.6337 0.7175 13 H(1) Bbb -0.0012 -0.630 -0.225 -0.210 0.0328 0.7556 -0.6542 Bcc 0.0024 1.279 0.456 0.427 0.9567 0.1657 0.2394 Baa -0.0009 -0.459 -0.164 -0.153 0.0368 0.7090 0.7042 14 H(1) Bbb -0.0008 -0.450 -0.160 -0.150 0.0253 -0.7051 0.7086 Bcc 0.0017 0.909 0.324 0.303 0.9990 -0.0082 -0.0439 Baa -0.0009 -0.489 -0.175 -0.163 -0.1562 0.5977 0.7864 15 H(1) Bbb -0.0009 -0.480 -0.171 -0.160 -0.2840 0.7354 -0.6153 Bcc 0.0018 0.970 0.346 0.323 0.9460 0.3194 -0.0549 Baa -0.8528 61.707 22.018 20.583 0.7669 -0.0225 0.6414 16 O(17) Bbb -0.7555 54.668 19.507 18.235 -0.4647 0.6699 0.5790 Bcc 1.6083 -116.374 -41.525 -38.818 0.4427 0.7421 -0.5033 Baa -1.5412 111.517 39.792 37.198 0.8913 -0.3091 0.3317 17 O(17) Bbb -1.5046 108.874 38.849 36.316 -0.0953 0.5877 0.8035 Bcc 3.0458 -220.391 -78.641 -73.514 0.4433 0.7477 -0.4944 Baa -0.0016 0.116 0.041 0.039 -0.5800 -0.2521 0.7747 18 O(17) Bbb 0.0003 -0.023 -0.008 -0.008 0.3336 0.7940 0.5082 Bcc 0.0013 -0.093 -0.033 -0.031 0.7432 -0.5532 0.3764 Baa -0.0014 0.101 0.036 0.034 0.4930 0.5676 0.6594 19 O(17) Bbb -0.0013 0.094 0.034 0.031 -0.4275 -0.5021 0.7518 Bcc 0.0027 -0.196 -0.070 -0.065 0.7578 -0.6525 -0.0048 Baa -0.0008 -0.433 -0.154 -0.144 -0.1882 -0.1966 0.9623 20 H(1) Bbb -0.0008 -0.408 -0.146 -0.136 0.5350 0.8011 0.2683 Bcc 0.0016 0.841 0.300 0.281 0.8236 -0.5653 0.0456 --------------------------------------------------------------------------------- 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 -0.001514203 -0.002918821 0.001825032 2 6 0.000855083 -0.001034590 -0.000298746 3 1 0.000133405 -0.001484136 -0.003455321 4 1 0.003793070 -0.000423494 0.000813095 5 6 -0.003480339 -0.003952040 0.003657006 6 1 0.000862403 0.001053520 0.002762913 7 6 0.003406383 0.003514802 -0.003262348 8 1 -0.000616599 -0.000542306 -0.002882017 9 6 -0.000694206 0.000589282 0.000781931 10 1 -0.000219695 0.000493422 0.003911271 11 1 0.002525856 0.002870340 -0.000868757 12 6 -0.000682135 0.000249857 -0.000057385 13 1 -0.000377198 0.000502884 -0.004097623 14 1 -0.003017505 -0.002331615 0.000865695 15 1 -0.001655821 0.003796578 0.001226507 16 8 -0.012566898 0.000486904 -0.011657262 17 8 0.018869294 0.006094550 0.007690267 18 8 -0.005167777 0.008007148 0.012075255 19 8 0.011156523 -0.013550437 -0.006747000 20 1 -0.011609641 -0.001421847 -0.002282514 ------------------------------------------------------------------- Cartesian Forces: Max 0.018869294 RMS 0.005326518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021208146 RMS 0.003913514 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 --- 0.00230 0.00324 0.00340 0.00492 0.00495 Eigenvalues --- 0.00661 0.01216 0.03418 0.03696 0.04121 Eigenvalues --- 0.04781 0.04891 0.04951 0.05444 0.05550 Eigenvalues --- 0.05677 0.05849 0.07463 0.08041 0.08490 Eigenvalues --- 0.12313 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16445 0.17064 Eigenvalues --- 0.19193 0.19425 0.21932 0.25000 0.25000 Eigenvalues --- 0.28305 0.29108 0.29222 0.30322 0.33827 Eigenvalues --- 0.33978 0.33980 0.34087 0.34143 0.34221 Eigenvalues --- 0.34261 0.34272 0.34291 0.34434 0.34809 Eigenvalues --- 0.36882 0.40139 0.52424 0.61310 RFO step: Lambda=-3.64736541D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03249192 RMS(Int)= 0.00069349 Iteration 2 RMS(Cart)= 0.00065647 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06604 -0.00373 0.00000 -0.01072 -0.01072 2.05532 R2 2.06873 -0.00369 0.00000 -0.01065 -0.01065 2.05808 R3 2.06842 -0.00388 0.00000 -0.01119 -0.01119 2.05723 R4 2.87325 -0.00676 0.00000 -0.02204 -0.02204 2.85121 R5 2.06893 -0.00303 0.00000 -0.00875 -0.00875 2.06018 R6 2.91476 -0.00729 0.00000 -0.02541 -0.02541 2.88935 R7 2.79285 -0.00976 0.00000 -0.02774 -0.02774 2.76511 R8 2.07364 -0.00296 0.00000 -0.00863 -0.00863 2.06501 R9 2.89778 -0.00746 0.00000 -0.02532 -0.02532 2.87246 R10 2.71364 -0.00938 0.00000 -0.02316 -0.02316 2.69048 R11 2.07624 -0.00392 0.00000 -0.01145 -0.01145 2.06479 R12 2.07183 -0.00392 0.00000 -0.01137 -0.01137 2.06047 R13 2.89543 -0.00642 0.00000 -0.02170 -0.02170 2.87372 R14 2.07367 -0.00410 0.00000 -0.01195 -0.01195 2.06172 R15 2.06958 -0.00388 0.00000 -0.01121 -0.01121 2.05837 R16 2.07089 -0.00430 0.00000 -0.01247 -0.01247 2.05842 R17 2.49919 -0.02121 0.00000 -0.03439 -0.03439 2.46480 R18 2.76024 -0.01746 0.00000 -0.04687 -0.04687 2.71337 R19 1.84195 -0.01190 0.00000 -0.02255 -0.02255 1.81940 A1 1.89026 0.00060 0.00000 0.00303 0.00301 1.89327 A2 1.90072 0.00045 0.00000 0.00307 0.00307 1.90379 A3 1.92049 -0.00047 0.00000 -0.00304 -0.00305 1.91745 A4 1.90484 0.00066 0.00000 0.00439 0.00439 1.90922 A5 1.94087 -0.00085 0.00000 -0.00538 -0.00539 1.93548 A6 1.90616 -0.00035 0.00000 -0.00181 -0.00181 1.90435 A7 1.93795 0.00031 0.00000 0.00195 0.00193 1.93988 A8 2.02952 -0.00110 0.00000 -0.00784 -0.00785 2.02167 A9 1.89756 0.00045 0.00000 0.00178 0.00176 1.89932 A10 1.91928 0.00029 0.00000 0.00027 0.00027 1.91955 A11 1.84786 0.00008 0.00000 0.00631 0.00630 1.85416 A12 1.81917 0.00005 0.00000 -0.00125 -0.00126 1.81792 A13 1.91394 0.00019 0.00000 -0.00041 -0.00042 1.91352 A14 1.96404 -0.00099 0.00000 -0.00646 -0.00647 1.95757 A15 1.92027 0.00019 0.00000 0.00069 0.00069 1.92096 A16 1.93034 0.00025 0.00000 0.00060 0.00059 1.93093 A17 1.89193 -0.00002 0.00000 0.00415 0.00414 1.89607 A18 1.84097 0.00041 0.00000 0.00192 0.00192 1.84289 A19 1.89118 0.00026 0.00000 -0.00209 -0.00210 1.88908 A20 1.87854 0.00055 0.00000 0.00192 0.00193 1.88047 A21 1.98400 -0.00189 0.00000 -0.00987 -0.00988 1.97412 A22 1.86104 -0.00016 0.00000 0.00389 0.00388 1.86491 A23 1.92400 0.00074 0.00000 0.00322 0.00318 1.92719 A24 1.92046 0.00059 0.00000 0.00369 0.00368 1.92414 A25 1.94063 -0.00064 0.00000 -0.00426 -0.00427 1.93636 A26 1.94356 -0.00053 0.00000 -0.00360 -0.00361 1.93995 A27 1.93010 -0.00022 0.00000 -0.00063 -0.00063 1.92948 A28 1.88795 0.00047 0.00000 0.00155 0.00153 1.88948 A29 1.87776 0.00053 0.00000 0.00398 0.00398 1.88174 A30 1.88136 0.00046 0.00000 0.00348 0.00348 1.88484 A31 1.95893 -0.00398 0.00000 -0.01571 -0.01571 1.94322 A32 1.90094 -0.00272 0.00000 -0.01073 -0.01073 1.89021 A33 1.73966 -0.00059 0.00000 -0.00360 -0.00360 1.73606 D1 -1.08978 0.00025 0.00000 0.00807 0.00807 -1.08171 D2 1.12198 0.00000 0.00000 0.00355 0.00355 1.12554 D3 -3.11593 -0.00030 0.00000 -0.00174 -0.00174 -3.11767 D4 3.09896 0.00035 0.00000 0.00975 0.00975 3.10871 D5 -0.97246 0.00011 0.00000 0.00524 0.00523 -0.96722 D6 1.07281 -0.00020 0.00000 -0.00005 -0.00006 1.07276 D7 0.99573 0.00030 0.00000 0.00887 0.00887 1.00461 D8 -3.07568 0.00005 0.00000 0.00436 0.00436 -3.07133 D9 -1.03041 -0.00025 0.00000 -0.00093 -0.00093 -1.03135 D10 1.10834 0.00025 0.00000 0.00866 0.00866 1.11700 D11 -3.01842 0.00001 0.00000 0.00459 0.00459 -3.01383 D12 -0.97106 0.00003 0.00000 0.00341 0.00341 -0.96765 D13 -2.95382 0.00003 0.00000 0.00509 0.00509 -2.94873 D14 -0.79739 -0.00021 0.00000 0.00101 0.00102 -0.79637 D15 1.24998 -0.00019 0.00000 -0.00017 -0.00016 1.24981 D16 -0.97980 0.00027 0.00000 0.01181 0.01181 -0.96800 D17 1.17663 0.00004 0.00000 0.00774 0.00773 1.18436 D18 -3.05920 0.00006 0.00000 0.00656 0.00655 -3.05264 D19 1.37281 0.00046 0.00000 -0.00431 -0.00430 1.36851 D20 -0.71056 -0.00018 0.00000 -0.01099 -0.01099 -0.72155 D21 -2.73514 -0.00057 0.00000 -0.01339 -0.01339 -2.74853 D22 1.15886 0.00019 0.00000 0.00299 0.00298 1.16184 D23 -0.84743 -0.00004 0.00000 -0.00148 -0.00148 -0.84890 D24 -2.97901 0.00005 0.00000 -0.00112 -0.00111 -2.98012 D25 -2.97706 -0.00009 0.00000 -0.00174 -0.00175 -2.97881 D26 1.29984 -0.00032 0.00000 -0.00621 -0.00621 1.29363 D27 -0.83174 -0.00023 0.00000 -0.00585 -0.00584 -0.83759 D28 -0.93501 0.00025 0.00000 0.00454 0.00453 -0.93048 D29 -2.94130 0.00002 0.00000 0.00007 0.00007 -2.94123 D30 1.21030 0.00011 0.00000 0.00043 0.00044 1.21074 D31 1.47349 0.00048 0.00000 0.00848 0.00849 1.48197 D32 -0.61931 0.00014 0.00000 0.00605 0.00605 -0.61327 D33 -2.68722 -0.00036 0.00000 0.00227 0.00227 -2.68495 D34 1.06083 0.00000 0.00000 0.00000 0.00001 1.06083 D35 -1.04602 0.00019 0.00000 0.00341 0.00341 -1.04261 D36 -3.13741 0.00010 0.00000 0.00181 0.00181 -3.13560 D37 -3.09516 -0.00045 0.00000 -0.00730 -0.00730 -3.10246 D38 1.08118 -0.00026 0.00000 -0.00389 -0.00390 1.07728 D39 -1.01021 -0.00035 0.00000 -0.00549 -0.00550 -1.01571 D40 -1.04739 0.00015 0.00000 0.00162 0.00163 -1.04576 D41 3.12895 0.00035 0.00000 0.00503 0.00503 3.13398 D42 1.03756 0.00026 0.00000 0.00343 0.00344 1.04099 D43 2.10352 -0.00078 0.00000 -0.09087 -0.09087 2.01265 Item Value Threshold Converged? Maximum Force 0.021208 0.000450 NO RMS Force 0.003914 0.000300 NO Maximum Displacement 0.156745 0.001800 NO RMS Displacement 0.032476 0.001200 NO Predicted change in Energy=-1.858504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.011669 2.281138 -0.641842 2 6 0 -1.528739 1.541522 -0.034761 3 1 0 -1.415953 1.815365 1.013288 4 1 0 -2.585386 1.541908 -0.296738 5 6 0 -0.955136 0.170984 -0.297575 6 1 0 -1.095462 -0.121112 -1.338498 7 6 0 0.505125 -0.029298 0.108992 8 1 0 0.602195 0.074461 1.192470 9 6 0 1.049560 -1.371715 -0.351482 10 1 0 1.088911 -1.368380 -1.443407 11 1 0 0.329971 -2.138597 -0.063465 12 6 0 2.418909 -1.690876 0.227807 13 1 0 2.380790 -1.735352 1.317248 14 1 0 3.151757 -0.937249 -0.057560 15 1 0 2.771166 -2.656389 -0.133035 16 8 0 -1.687709 -0.809191 0.504701 17 8 0 -2.837964 -1.101045 -0.036568 18 8 0 1.325419 0.951472 -0.517304 19 8 0 1.306188 2.138142 0.290852 20 1 0 2.231604 2.164803 0.555139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087631 0.000000 3 H 1.766308 1.089090 0.000000 4 H 1.772609 1.088639 1.777223 0.000000 5 C 2.138800 1.508796 2.152835 2.130058 0.000000 6 H 2.502630 2.156806 3.063259 2.463894 1.090199 7 C 2.864006 2.573857 2.812663 3.490639 1.528978 8 H 3.292215 2.863432 2.671286 3.812061 2.157506 9 C 4.204321 3.903189 4.254272 4.658866 2.530145 10 H 4.286482 4.159796 4.737713 4.825462 2.803695 11 H 4.654951 4.122972 4.454375 4.701046 2.653389 12 C 5.319967 5.108939 5.255175 5.980719 3.889310 13 H 5.610616 5.277333 5.207229 6.165086 4.167754 14 H 5.294670 5.296401 5.439446 6.254458 4.260559 15 H 6.240825 6.010099 6.232383 6.807727 4.680432 16 O 3.364777 2.417053 2.687156 2.641173 1.463234 17 O 3.891127 2.949107 3.410243 2.667712 2.287187 18 O 2.691747 2.954187 3.256400 3.961270 2.420408 19 O 2.502564 2.915268 2.834810 3.980591 3.054430 20 H 3.459063 3.857024 3.692787 4.931236 3.854575 6 7 8 9 10 6 H 0.000000 7 C 2.159985 0.000000 8 H 3.053864 1.092755 0.000000 9 C 2.671952 1.520043 2.162256 0.000000 10 H 2.517572 2.131640 3.044097 1.092638 0.000000 11 H 2.779894 2.123573 2.559122 1.090353 1.753129 12 C 4.155511 2.537228 2.710616 1.520709 2.160058 13 H 4.662948 2.808669 2.540550 2.165426 3.069989 14 H 4.510627 2.802994 3.014366 2.166653 2.522257 15 H 4.778240 3.477805 3.730810 2.159174 2.491189 16 O 2.054651 2.360792 2.549025 2.922691 3.437649 17 O 2.385709 3.513698 3.837583 3.909639 4.179834 18 O 2.772266 1.423741 2.053175 2.345377 2.509047 19 O 3.677898 2.317880 2.359512 3.577366 3.917979 20 H 4.458771 2.827341 2.725930 3.837467 4.217027 11 12 13 14 15 11 H 0.000000 12 C 2.156143 0.000000 13 H 2.504962 1.091015 0.000000 14 H 3.066879 1.089245 1.766764 0.000000 15 H 2.496474 1.089269 1.761824 1.762381 0.000000 16 O 2.482169 4.209317 4.250964 4.873702 4.868307 17 O 3.333624 5.296462 5.428679 5.991998 5.821575 18 O 3.278020 2.955151 3.420295 2.667236 3.905703 19 O 4.401026 3.987919 4.148760 3.603547 5.031239 20 H 4.745327 3.874079 3.976717 3.293146 4.899857 16 17 18 19 20 16 O 0.000000 17 O 1.304315 0.000000 18 O 3.636395 4.666658 0.000000 19 O 4.206652 5.270060 1.435852 0.000000 20 H 4.920183 6.059406 1.855661 0.962784 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 1.027417 2.275597 0.637057 2 6 0 1.541539 1.530837 0.033772 3 1 0 1.433489 1.802107 -1.015444 4 1 0 2.597413 1.525375 0.298794 5 6 0 0.958538 0.164775 0.299191 6 1 0 1.094032 -0.124944 1.341418 7 6 0 -0.501789 -0.027559 -0.110961 8 1 0 -0.595097 0.073421 -1.195033 9 6 0 -1.056013 -1.365068 0.352112 10 1 0 -1.098471 -1.358069 1.443903 11 1 0 -0.340462 -2.137372 0.068558 12 6 0 -2.425686 -1.677392 -0.230129 13 1 0 -2.384728 -1.725515 -1.319313 14 1 0 -3.154573 -0.918267 0.050777 15 1 0 -2.785070 -2.639530 0.132695 16 8 0 1.687197 -0.822508 -0.497916 17 8 0 2.834030 -1.119920 0.047573 18 8 0 -1.317660 0.960322 0.509913 19 8 0 -1.288616 2.144312 -0.301871 20 1 0 -2.213084 2.175986 -0.568907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9734817 1.2020040 0.7987605 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 501.6641799277 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 = 501.6524645730 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.42D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000246 -0.000031 0.002864 Ang= 0.33 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) = -497.860808244 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000418555 0.000123294 0.000069197 2 6 -0.000374305 0.000531056 -0.000464874 3 1 -0.000013765 0.000125967 -0.000050719 4 1 -0.000031202 0.000305257 0.000014765 5 6 -0.000446843 -0.002063172 0.003666209 6 1 0.000210372 -0.000041572 -0.000126503 7 6 0.001951439 0.000407694 -0.003832110 8 1 -0.000171539 -0.000177718 0.000283082 9 6 -0.000478396 -0.000738113 0.000779338 10 1 -0.000124399 -0.000029595 -0.000070036 11 1 0.000258310 -0.000252977 -0.000247464 12 6 0.000223412 -0.000683450 -0.000215736 13 1 0.000054374 -0.000039283 0.000053327 14 1 0.000113177 -0.000058524 0.000004780 15 1 0.000406102 0.000088286 0.000227740 16 8 -0.003888137 0.000936624 -0.005083738 17 8 0.002445977 -0.000352231 0.002900672 18 8 -0.002884838 0.003637938 0.004767277 19 8 0.003947558 -0.003583726 -0.003779041 20 1 -0.000778741 0.001864246 0.001103833 ------------------------------------------------------------------- Cartesian Forces: Max 0.005083738 RMS 0.001773715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006083286 RMS 0.001091769 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= -1.84D-03 DEPred=-1.86D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 5.0454D-01 4.1452D-01 Trust test= 9.88D-01 RLast= 1.38D-01 DXMaxT set to 4.15D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00324 0.00340 0.00495 0.00498 Eigenvalues --- 0.00660 0.01212 0.03475 0.03735 0.04145 Eigenvalues --- 0.04801 0.04942 0.05008 0.05485 0.05567 Eigenvalues --- 0.05723 0.05875 0.07404 0.07971 0.08396 Eigenvalues --- 0.12230 0.15690 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.16369 0.16972 Eigenvalues --- 0.19194 0.19372 0.21933 0.23918 0.25054 Eigenvalues --- 0.28511 0.29166 0.29840 0.31166 0.33850 Eigenvalues --- 0.33972 0.34005 0.34105 0.34173 0.34237 Eigenvalues --- 0.34262 0.34283 0.34363 0.34503 0.35580 Eigenvalues --- 0.36764 0.41444 0.52466 0.58633 RFO step: Lambda=-5.26290347D-04 EMin= 2.30061935D-03 Quartic linear search produced a step of -0.00966. Iteration 1 RMS(Cart)= 0.01494880 RMS(Int)= 0.00015434 Iteration 2 RMS(Cart)= 0.00018191 RMS(Int)= 0.00000996 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05532 -0.00015 0.00010 -0.00207 -0.00197 2.05336 R2 2.05808 -0.00002 0.00010 -0.00168 -0.00157 2.05651 R3 2.05723 0.00003 0.00011 -0.00163 -0.00152 2.05571 R4 2.85121 0.00123 0.00021 0.00065 0.00086 2.85208 R5 2.06018 0.00011 0.00008 -0.00103 -0.00095 2.05923 R6 2.88935 0.00210 0.00025 0.00346 0.00370 2.89305 R7 2.76511 -0.00087 0.00027 -0.00670 -0.00643 2.75868 R8 2.06501 0.00025 0.00008 -0.00059 -0.00051 2.06450 R9 2.87246 0.00152 0.00024 0.00129 0.00153 2.87400 R10 2.69048 0.00056 0.00022 -0.00214 -0.00192 2.68856 R11 2.06479 0.00007 0.00011 -0.00155 -0.00144 2.06334 R12 2.06047 -0.00006 0.00011 -0.00190 -0.00179 2.05868 R13 2.87372 0.00089 0.00021 -0.00030 -0.00009 2.87363 R14 2.06172 0.00005 0.00012 -0.00166 -0.00155 2.06017 R15 2.05837 0.00003 0.00011 -0.00161 -0.00150 2.05687 R16 2.05842 -0.00002 0.00012 -0.00196 -0.00184 2.05658 R17 2.46480 -0.00328 0.00033 -0.01053 -0.01020 2.45460 R18 2.71337 -0.00297 0.00045 -0.01510 -0.01464 2.69872 R19 1.81940 -0.00039 0.00022 -0.00418 -0.00396 1.81544 A1 1.89327 -0.00021 -0.00003 -0.00047 -0.00050 1.89277 A2 1.90379 -0.00041 -0.00003 -0.00248 -0.00251 1.90128 A3 1.91745 0.00042 0.00003 0.00211 0.00214 1.91959 A4 1.90922 -0.00019 -0.00004 -0.00045 -0.00049 1.90874 A5 1.93548 0.00006 0.00005 -0.00026 -0.00021 1.93527 A6 1.90435 0.00031 0.00002 0.00148 0.00149 1.90585 A7 1.93988 -0.00012 -0.00002 -0.00400 -0.00401 1.93586 A8 2.02167 0.00049 0.00008 0.00328 0.00333 2.02501 A9 1.89932 -0.00039 -0.00002 0.00155 0.00149 1.90082 A10 1.91955 -0.00045 0.00000 -0.00525 -0.00525 1.91430 A11 1.85416 -0.00010 -0.00006 -0.00220 -0.00225 1.85191 A12 1.81792 0.00057 0.00001 0.00704 0.00704 1.82495 A13 1.91352 -0.00017 0.00000 -0.00504 -0.00505 1.90846 A14 1.95757 -0.00034 0.00006 -0.00115 -0.00114 1.95644 A15 1.92096 0.00081 -0.00001 0.00947 0.00945 1.93041 A16 1.93093 -0.00011 -0.00001 -0.00625 -0.00627 1.92466 A17 1.89607 -0.00028 -0.00004 -0.00151 -0.00153 1.89454 A18 1.84289 0.00011 -0.00002 0.00498 0.00494 1.84784 A19 1.88908 -0.00027 0.00002 -0.00204 -0.00202 1.88707 A20 1.88047 0.00018 -0.00002 0.00364 0.00362 1.88409 A21 1.97412 0.00047 0.00010 0.00127 0.00136 1.97548 A22 1.86491 -0.00002 -0.00004 -0.00169 -0.00173 1.86318 A23 1.92719 -0.00004 -0.00003 -0.00016 -0.00019 1.92700 A24 1.92414 -0.00034 -0.00004 -0.00112 -0.00116 1.92298 A25 1.93636 -0.00005 0.00004 -0.00105 -0.00101 1.93535 A26 1.93995 0.00003 0.00003 -0.00057 -0.00054 1.93941 A27 1.92948 0.00065 0.00001 0.00423 0.00424 1.93372 A28 1.88948 -0.00006 -0.00001 -0.00070 -0.00072 1.88876 A29 1.88174 -0.00028 -0.00004 -0.00072 -0.00076 1.88098 A30 1.88484 -0.00033 -0.00003 -0.00129 -0.00132 1.88352 A31 1.94322 0.00475 0.00015 0.01636 0.01651 1.95973 A32 1.89021 0.00608 0.00010 0.02240 0.02250 1.91271 A33 1.73606 0.00413 0.00003 0.02489 0.02493 1.76099 D1 -1.08171 0.00004 -0.00008 0.01005 0.00997 -1.07174 D2 1.12554 -0.00028 -0.00003 0.00195 0.00191 1.12745 D3 -3.11767 0.00047 0.00002 0.01410 0.01411 -3.10355 D4 3.10871 -0.00001 -0.00009 0.00944 0.00934 3.11806 D5 -0.96722 -0.00033 -0.00005 0.00133 0.00128 -0.96594 D6 1.07276 0.00042 0.00000 0.01348 0.01348 1.08624 D7 1.00461 -0.00001 -0.00009 0.00920 0.00911 1.01372 D8 -3.07133 -0.00034 -0.00004 0.00109 0.00105 -3.07028 D9 -1.03135 0.00041 0.00001 0.01324 0.01325 -1.01809 D10 1.11700 0.00031 -0.00008 0.01364 0.01356 1.13055 D11 -3.01383 -0.00019 -0.00004 0.00118 0.00115 -3.01268 D12 -0.96765 0.00026 -0.00003 0.01279 0.01278 -0.95487 D13 -2.94873 0.00015 -0.00005 0.00619 0.00613 -2.94259 D14 -0.79637 -0.00035 -0.00001 -0.00627 -0.00628 -0.80264 D15 1.24981 0.00010 0.00000 0.00534 0.00535 1.25517 D16 -0.96800 0.00012 -0.00011 0.00495 0.00481 -0.96318 D17 1.18436 -0.00038 -0.00007 -0.00751 -0.00760 1.17676 D18 -3.05264 0.00007 -0.00006 0.00410 0.00403 -3.04861 D19 1.36851 -0.00050 0.00004 -0.02500 -0.02497 1.34354 D20 -0.72155 -0.00010 0.00011 -0.01987 -0.01976 -0.74131 D21 -2.74853 0.00020 0.00013 -0.01619 -0.01605 -2.76458 D22 1.16184 0.00042 -0.00003 0.00851 0.00848 1.17031 D23 -0.84890 0.00049 0.00001 0.00966 0.00967 -0.83924 D24 -2.98012 0.00049 0.00001 0.00769 0.00769 -2.97244 D25 -2.97881 -0.00012 0.00002 -0.00335 -0.00333 -2.98214 D26 1.29363 -0.00005 0.00006 -0.00221 -0.00214 1.29150 D27 -0.83759 -0.00005 0.00006 -0.00418 -0.00411 -0.84170 D28 -0.93048 -0.00044 -0.00004 -0.00549 -0.00554 -0.93602 D29 -2.94123 -0.00037 0.00000 -0.00434 -0.00434 -2.94557 D30 1.21074 -0.00037 0.00000 -0.00631 -0.00632 1.20442 D31 1.48197 0.00029 -0.00008 0.02093 0.02083 1.50280 D32 -0.61327 0.00019 -0.00006 0.02233 0.02227 -0.59099 D33 -2.68495 0.00040 -0.00002 0.02772 0.02773 -2.65723 D34 1.06083 0.00008 0.00000 0.00176 0.00176 1.06259 D35 -1.04261 0.00016 -0.00003 0.00375 0.00371 -1.03890 D36 -3.13560 0.00013 -0.00002 0.00294 0.00292 -3.13268 D37 -3.10246 0.00003 0.00007 -0.00010 -0.00003 -3.10250 D38 1.07728 0.00011 0.00004 0.00188 0.00192 1.07920 D39 -1.01571 0.00008 0.00005 0.00108 0.00113 -1.01458 D40 -1.04576 -0.00023 -0.00002 -0.00297 -0.00299 -1.04875 D41 3.13398 -0.00015 -0.00005 -0.00099 -0.00104 3.13294 D42 1.04099 -0.00018 -0.00003 -0.00180 -0.00183 1.03916 D43 2.01265 -0.00005 0.00088 -0.02405 -0.02317 1.98948 Item Value Threshold Converged? Maximum Force 0.006083 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.079562 0.001800 NO RMS Displacement 0.014881 0.001200 NO Predicted change in Energy=-2.649971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.034443 2.277610 -0.654170 2 6 0 -1.541526 1.538046 -0.040503 3 1 0 -1.425379 1.819414 1.004315 4 1 0 -2.598697 1.531514 -0.296884 5 6 0 -0.960252 0.169001 -0.296790 6 1 0 -1.097388 -0.123267 -1.337567 7 6 0 0.504406 -0.024741 0.104465 8 1 0 0.598570 0.072406 1.188542 9 6 0 1.050136 -1.368362 -0.353634 10 1 0 1.091328 -1.364028 -1.444723 11 1 0 0.332148 -2.136867 -0.069560 12 6 0 2.418481 -1.688394 0.227415 13 1 0 2.377646 -1.733618 1.315906 14 1 0 3.150550 -0.933897 -0.054597 15 1 0 2.775117 -2.651752 -0.131936 16 8 0 -1.691731 -0.812095 0.499136 17 8 0 -2.848696 -1.100411 -0.016127 18 8 0 1.326638 0.959610 -0.511277 19 8 0 1.348290 2.138041 0.295140 20 1 0 2.268377 2.152381 0.571109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.086590 0.000000 3 H 1.764468 1.088257 0.000000 4 H 1.769521 1.087835 1.775579 0.000000 5 C 2.139966 1.509253 2.152459 2.130949 0.000000 6 H 2.497039 2.153971 3.060392 2.464802 1.089699 7 C 2.871307 2.578596 2.816861 3.494605 1.530936 8 H 3.305335 2.870307 2.679990 3.815495 2.155335 9 C 4.210570 3.906657 4.258417 4.661168 2.531477 10 H 4.290151 4.162425 4.739821 4.828870 2.806583 11 H 4.657998 4.125104 4.460299 4.700909 2.653104 12 C 5.331890 5.115012 5.261515 5.984544 3.891085 13 H 5.622588 5.282380 5.213839 6.166536 4.166811 14 H 5.309184 5.303422 5.444368 6.260256 4.263067 15 H 6.251727 6.016326 6.239115 6.812107 4.683675 16 O 3.362800 2.415975 2.692766 2.636046 1.459832 17 O 3.887112 2.944612 3.404777 2.658637 2.292684 18 O 2.707811 2.963542 3.257281 3.972568 2.429183 19 O 2.568674 2.970470 2.880572 4.036964 3.091418 20 H 3.524998 3.907281 3.733948 4.982700 3.887298 6 7 8 9 10 6 H 0.000000 7 C 2.157524 0.000000 8 H 3.048899 1.092486 0.000000 9 C 2.670252 1.520853 2.158247 0.000000 10 H 2.518223 2.130293 3.039776 1.091874 0.000000 11 H 2.775968 2.126273 2.556304 1.089406 1.750630 12 C 4.154530 2.539003 2.708552 1.520659 2.159303 13 H 4.659400 2.810138 2.538317 2.164038 3.067944 14 H 4.510888 2.802489 3.011751 2.165622 2.521479 15 H 4.779443 3.480403 3.728546 2.161435 2.493349 16 O 2.049684 2.366160 2.550118 2.924805 3.439278 17 O 2.401686 3.523479 3.835410 3.922576 4.199306 18 O 2.780517 1.422726 2.050999 2.349629 2.515151 19 O 3.709526 2.329403 2.372149 3.578360 3.918882 20 H 4.488874 2.840635 2.737841 3.838605 4.220681 11 12 13 14 15 11 H 0.000000 12 C 2.154555 0.000000 13 H 2.503236 1.090195 0.000000 14 H 3.064433 1.088449 1.764996 0.000000 15 H 2.497418 1.088293 1.759887 1.760101 0.000000 16 O 2.484858 4.211362 4.251605 4.875361 4.871891 17 O 3.345873 5.305486 5.430461 6.001680 5.835010 18 O 3.282117 2.957991 3.420042 2.668442 3.909467 19 O 4.409126 3.973851 4.134160 3.578723 5.016009 20 H 4.749430 3.859042 3.958238 3.270298 4.881675 16 17 18 19 20 16 O 0.000000 17 O 1.298919 0.000000 18 O 3.642859 4.682122 0.000000 19 O 4.241066 5.310287 1.428102 0.000000 20 H 4.947298 6.091792 1.865780 0.960690 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 1.025589 2.283330 0.649658 2 6 0 1.538379 1.543927 0.040555 3 1 0 1.424283 1.820644 -1.005731 4 1 0 2.594716 1.543677 0.300431 5 6 0 0.963094 0.173002 0.300278 6 1 0 1.098245 -0.114525 1.342633 7 6 0 -0.499247 -0.029618 -0.105027 8 1 0 -0.590311 0.062839 -1.189778 9 6 0 -1.039782 -1.374158 0.356524 10 1 0 -1.084600 -1.365785 1.447446 11 1 0 -0.317036 -2.140164 0.077815 12 6 0 -2.404586 -1.703283 -0.227762 13 1 0 -2.359930 -1.752537 -1.315929 14 1 0 -3.141336 -0.951364 0.048893 15 1 0 -2.757601 -2.667007 0.134176 16 8 0 1.702081 -0.807515 -0.489402 17 8 0 2.858760 -1.088037 0.030781 18 8 0 -1.328406 0.952998 0.504160 19 8 0 -1.353268 2.128160 -0.306921 20 1 0 -2.272498 2.136827 -0.585965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9794308 1.1901653 0.7940596 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 501.1105691911 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 = 501.0988514930 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.43D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000371 -0.000465 -0.006286 Ang= 0.72 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) = -497.861012765 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000467460 0.000511765 -0.000362979 2 6 0.000423041 0.000208996 0.000119692 3 1 0.000047756 0.000291931 0.000619519 4 1 -0.000487480 0.000100089 -0.000105898 5 6 -0.000795645 -0.000438091 -0.000130077 6 1 -0.000001021 -0.000027341 -0.000896304 7 6 0.000759457 0.000256550 0.000524024 8 1 -0.000167649 0.000143535 0.000745912 9 6 0.000168225 -0.000016140 -0.000056063 10 1 0.000034951 -0.000100190 -0.000672028 11 1 -0.000416082 -0.000304362 0.000133196 12 6 -0.000085625 0.000011169 -0.000034818 13 1 0.000051466 -0.000067371 0.000643735 14 1 0.000473778 0.000379480 -0.000154875 15 1 0.000245352 -0.000499163 -0.000176473 16 8 0.001132252 -0.000097601 0.000654125 17 8 -0.000598998 -0.000015160 -0.000365471 18 8 -0.000329159 0.000973032 0.000157012 19 8 -0.002597829 -0.000888324 -0.001132932 20 1 0.001675748 -0.000422804 0.000490703 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597829 RMS 0.000605939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739247 RMS 0.000514180 Search for a local minimum. Step number 3 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.05D-04 DEPred=-2.65D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 8.63D-02 DXNew= 6.9713D-01 2.5900D-01 Trust test= 7.72D-01 RLast= 8.63D-02 DXMaxT set to 4.15D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00324 0.00340 0.00469 0.00499 Eigenvalues --- 0.00656 0.01296 0.03467 0.03670 0.04240 Eigenvalues --- 0.04795 0.04871 0.05064 0.05492 0.05543 Eigenvalues --- 0.05716 0.05861 0.07435 0.07971 0.08412 Eigenvalues --- 0.12256 0.14905 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16031 0.16798 0.17591 Eigenvalues --- 0.19131 0.19782 0.21955 0.24675 0.26288 Eigenvalues --- 0.28633 0.29148 0.29559 0.30596 0.33853 Eigenvalues --- 0.33982 0.34027 0.34106 0.34171 0.34235 Eigenvalues --- 0.34270 0.34290 0.34387 0.35005 0.36532 Eigenvalues --- 0.36709 0.42000 0.53897 0.59209 RFO step: Lambda=-1.05485019D-04 EMin= 2.28849692D-03 Quartic linear search produced a step of -0.17761. Iteration 1 RMS(Cart)= 0.02077240 RMS(Int)= 0.00049258 Iteration 2 RMS(Cart)= 0.00049896 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05336 0.00077 0.00035 0.00110 0.00145 2.05480 R2 2.05651 0.00068 0.00028 0.00103 0.00131 2.05781 R3 2.05571 0.00050 0.00027 0.00062 0.00089 2.05660 R4 2.85208 0.00088 -0.00015 0.00270 0.00255 2.85462 R5 2.05923 0.00086 0.00017 0.00170 0.00187 2.06110 R6 2.89305 0.00001 -0.00066 0.00142 0.00077 2.89382 R7 2.75868 -0.00003 0.00114 -0.00245 -0.00131 2.75737 R8 2.06450 0.00074 0.00009 0.00159 0.00168 2.06618 R9 2.87400 0.00079 -0.00027 0.00280 0.00253 2.87652 R10 2.68856 -0.00075 0.00034 -0.00221 -0.00187 2.68669 R11 2.06334 0.00067 0.00026 0.00109 0.00134 2.06469 R12 2.05868 0.00052 0.00032 0.00059 0.00091 2.05959 R13 2.87363 0.00076 0.00002 0.00209 0.00211 2.87574 R14 2.06017 0.00064 0.00028 0.00097 0.00125 2.06142 R15 2.05687 0.00062 0.00027 0.00093 0.00119 2.05806 R16 2.05658 0.00058 0.00033 0.00071 0.00103 2.05761 R17 2.45460 0.00068 0.00181 -0.00287 -0.00106 2.45354 R18 2.69872 -0.00146 0.00260 -0.00864 -0.00604 2.69268 R19 1.81544 0.00174 0.00070 0.00124 0.00194 1.81738 A1 1.89277 -0.00008 0.00009 -0.00108 -0.00099 1.89177 A2 1.90128 0.00000 0.00045 -0.00081 -0.00037 1.90092 A3 1.91959 -0.00013 -0.00038 -0.00007 -0.00045 1.91914 A4 1.90874 -0.00010 0.00009 -0.00033 -0.00024 1.90849 A5 1.93527 0.00015 0.00004 0.00063 0.00067 1.93594 A6 1.90585 0.00016 -0.00027 0.00161 0.00134 1.90719 A7 1.93586 0.00019 0.00071 -0.00090 -0.00020 1.93567 A8 2.02501 -0.00122 -0.00059 -0.00543 -0.00603 2.01898 A9 1.90082 0.00074 -0.00027 0.00357 0.00330 1.90412 A10 1.91430 0.00049 0.00093 -0.00061 0.00031 1.91461 A11 1.85191 -0.00007 0.00040 0.00289 0.00328 1.85520 A12 1.82495 -0.00004 -0.00125 0.00148 0.00024 1.82519 A13 1.90846 -0.00019 0.00090 -0.00359 -0.00270 1.90576 A14 1.95644 0.00094 0.00020 0.00357 0.00379 1.96022 A15 1.93041 -0.00133 -0.00168 -0.00465 -0.00633 1.92408 A16 1.92466 -0.00020 0.00111 0.00055 0.00167 1.92633 A17 1.89454 0.00034 0.00027 0.00024 0.00048 1.89503 A18 1.84784 0.00043 -0.00088 0.00400 0.00314 1.85097 A19 1.88707 0.00006 0.00036 0.00000 0.00035 1.88742 A20 1.88409 -0.00012 -0.00064 0.00041 -0.00024 1.88385 A21 1.97548 0.00009 -0.00024 0.00095 0.00071 1.97619 A22 1.86318 -0.00001 0.00031 -0.00100 -0.00069 1.86249 A23 1.92700 -0.00008 0.00003 -0.00023 -0.00019 1.92681 A24 1.92298 0.00005 0.00021 -0.00023 -0.00002 1.92296 A25 1.93535 0.00010 0.00018 0.00023 0.00041 1.93576 A26 1.93941 0.00006 0.00010 0.00014 0.00023 1.93965 A27 1.93372 0.00004 -0.00075 0.00166 0.00090 1.93462 A28 1.88876 -0.00006 0.00013 -0.00040 -0.00027 1.88850 A29 1.88098 -0.00007 0.00013 -0.00066 -0.00053 1.88045 A30 1.88352 -0.00008 0.00023 -0.00107 -0.00083 1.88269 A31 1.95973 -0.00039 -0.00293 0.00488 0.00195 1.96168 A32 1.91271 -0.00172 -0.00400 0.00279 -0.00121 1.91151 A33 1.76099 -0.00069 -0.00443 0.00572 0.00129 1.76228 D1 -1.07174 0.00015 -0.00177 0.00225 0.00047 -1.07127 D2 1.12745 -0.00001 -0.00034 -0.00389 -0.00423 1.12322 D3 -3.10355 -0.00031 -0.00251 -0.00288 -0.00539 -3.10894 D4 3.11806 0.00024 -0.00166 0.00324 0.00157 3.11963 D5 -0.96594 0.00007 -0.00023 -0.00290 -0.00313 -0.96907 D6 1.08624 -0.00023 -0.00240 -0.00189 -0.00429 1.08196 D7 1.01372 0.00017 -0.00162 0.00220 0.00058 1.01430 D8 -3.07028 0.00001 -0.00019 -0.00394 -0.00412 -3.07440 D9 -1.01809 -0.00029 -0.00235 -0.00293 -0.00528 -1.02338 D10 1.13055 -0.00006 -0.00241 0.01423 0.01183 1.14238 D11 -3.01268 0.00019 -0.00020 0.01481 0.01460 -2.99808 D12 -0.95487 0.00046 -0.00227 0.01906 0.01678 -0.93809 D13 -2.94259 -0.00036 -0.00109 0.00806 0.00698 -2.93561 D14 -0.80264 -0.00011 0.00111 0.00864 0.00976 -0.79289 D15 1.25517 0.00016 -0.00095 0.01289 0.01193 1.26710 D16 -0.96318 -0.00025 -0.00085 0.01185 0.01101 -0.95218 D17 1.17676 0.00001 0.00135 0.01243 0.01379 1.19055 D18 -3.04861 0.00028 -0.00072 0.01669 0.01596 -3.03265 D19 1.34354 0.00051 0.00443 -0.00875 -0.00431 1.33922 D20 -0.74131 -0.00006 0.00351 -0.01118 -0.00767 -0.74898 D21 -2.76458 -0.00056 0.00285 -0.01239 -0.00954 -2.77412 D22 1.17031 -0.00038 -0.00151 -0.00094 -0.00245 1.16787 D23 -0.83924 -0.00034 -0.00172 0.00002 -0.00170 -0.84093 D24 -2.97244 -0.00037 -0.00137 -0.00060 -0.00197 -2.97440 D25 -2.98214 -0.00011 0.00059 -0.00269 -0.00210 -2.98423 D26 1.29150 -0.00007 0.00038 -0.00172 -0.00135 1.29015 D27 -0.84170 -0.00010 0.00073 -0.00235 -0.00161 -0.84331 D28 -0.93602 0.00043 0.00098 0.00012 0.00111 -0.93491 D29 -2.94557 0.00047 0.00077 0.00109 0.00186 -2.94372 D30 1.20442 0.00044 0.00112 0.00047 0.00159 1.20600 D31 1.50280 -0.00083 -0.00370 -0.01794 -0.02164 1.48117 D32 -0.59099 0.00000 -0.00396 -0.01088 -0.01483 -0.60583 D33 -2.65723 -0.00017 -0.00492 -0.01379 -0.01872 -2.67595 D34 1.06259 -0.00003 -0.00031 0.00049 0.00018 1.06277 D35 -1.03890 -0.00007 -0.00066 0.00075 0.00009 -1.03881 D36 -3.13268 -0.00004 -0.00052 0.00090 0.00038 -3.13230 D37 -3.10250 0.00005 0.00001 0.00099 0.00100 -3.10150 D38 1.07920 0.00002 -0.00034 0.00124 0.00090 1.08010 D39 -1.01458 0.00005 -0.00020 0.00139 0.00119 -1.01338 D40 -1.04875 0.00002 0.00053 -0.00052 0.00001 -1.04874 D41 3.13294 -0.00001 0.00018 -0.00026 -0.00008 3.13286 D42 1.03916 0.00002 0.00032 -0.00011 0.00021 1.03938 D43 1.98948 -0.00042 0.00412 -0.07466 -0.07055 1.91894 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.103763 0.001800 NO RMS Displacement 0.021012 0.001200 NO Predicted change in Energy=-6.364791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013325 2.272896 -0.670493 2 6 0 -1.527979 1.543530 -0.049608 3 1 0 -1.406843 1.833432 0.993028 4 1 0 -2.586050 1.547352 -0.304332 5 6 0 -0.960852 0.165213 -0.295632 6 1 0 -1.102136 -0.133950 -1.334932 7 6 0 0.504698 -0.030204 0.103093 8 1 0 0.598123 0.067583 1.188070 9 6 0 1.054770 -1.372811 -0.357225 10 1 0 1.093863 -1.368134 -1.449101 11 1 0 0.339292 -2.144101 -0.072520 12 6 0 2.426169 -1.689710 0.221258 13 1 0 2.387968 -1.736430 1.310443 14 1 0 3.156096 -0.932469 -0.061392 15 1 0 2.786046 -2.651879 -0.139704 16 8 0 -1.693625 -0.803785 0.512561 17 8 0 -2.858014 -1.085610 0.012058 18 8 0 1.318222 0.959939 -0.512642 19 8 0 1.313686 2.142074 0.282905 20 1 0 2.213468 2.137653 0.622427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087355 0.000000 3 H 1.765018 1.088948 0.000000 4 H 1.770297 1.088308 1.776377 0.000000 5 C 2.141402 1.510602 2.154648 2.133460 0.000000 6 H 2.498455 2.155769 3.063142 2.467978 1.090690 7 C 2.864803 2.575215 2.814092 3.493910 1.531342 8 H 3.303699 2.868898 2.678835 3.815225 2.154369 9 C 4.203133 3.907718 4.261774 4.667518 2.536147 10 H 4.278268 4.160580 4.739995 4.832424 2.811316 11 H 4.658005 4.133503 4.472712 4.715739 2.659527 12 C 5.322367 5.114929 5.263093 5.989755 3.896130 13 H 5.618505 5.286068 5.219699 6.175078 4.172568 14 H 5.294284 5.298232 5.438973 6.259455 4.267204 15 H 6.242624 6.018337 6.243510 6.820561 4.690369 16 O 3.365767 2.419371 2.695924 2.644160 1.459140 17 O 3.892084 2.947061 3.404263 2.665813 2.293132 18 O 2.680463 2.942080 3.233576 3.953705 2.423399 19 O 2.518147 2.922992 2.828572 3.988294 3.068584 20 H 3.478811 3.847472 3.651925 4.923689 3.848333 6 7 8 9 10 6 H 0.000000 7 C 2.158842 0.000000 8 H 3.049104 1.093373 0.000000 9 C 2.672626 1.522191 2.161295 0.000000 10 H 2.521638 2.132248 3.043306 1.092586 0.000000 11 H 2.777068 2.127619 2.558833 1.089888 1.751137 12 C 4.158251 2.541648 2.713772 1.521777 2.160683 13 H 4.663344 2.813469 2.544206 2.165815 3.070087 14 H 4.515758 2.805538 3.017363 2.167253 2.523558 15 H 4.783983 3.483773 3.734362 2.163480 2.495196 16 O 2.052259 2.366161 2.543168 2.938366 3.454953 17 O 2.408972 3.525621 3.828543 3.940651 4.222812 18 O 2.780447 1.421736 2.051161 2.352719 2.519369 19 O 3.692408 2.324991 2.373787 3.582069 3.920424 20 H 4.470422 2.808773 2.685979 3.824351 4.223185 11 12 13 14 15 11 H 0.000000 12 C 2.155884 0.000000 13 H 2.505166 1.090855 0.000000 14 H 3.066359 1.089081 1.765872 0.000000 15 H 2.499791 1.088840 1.760522 1.760522 0.000000 16 O 2.504300 4.224030 4.262141 4.885261 4.889617 17 O 3.369024 5.322715 5.443317 6.016508 5.859321 18 O 3.284369 2.964253 3.426135 2.676307 3.916480 19 O 4.409883 3.990487 4.153637 3.600809 5.032735 20 H 4.725348 3.854204 3.938570 3.283566 4.883473 16 17 18 19 20 16 O 0.000000 17 O 1.298357 0.000000 18 O 3.637717 4.679800 0.000000 19 O 4.216011 5.281513 1.424906 0.000000 20 H 4.891780 6.040026 1.864633 0.961719 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 1.030068 2.264369 0.664607 2 6 0 1.542932 1.525770 0.053228 3 1 0 1.432894 1.809132 -0.992432 4 1 0 2.598905 1.521719 0.316509 5 6 0 0.961097 0.154570 0.304619 6 1 0 1.091223 -0.138262 1.347174 7 6 0 -0.502939 -0.030264 -0.104577 8 1 0 -0.586706 0.060431 -1.190957 9 6 0 -1.069116 -1.364345 0.360975 10 1 0 -1.116963 -1.351313 1.452435 11 1 0 -0.358541 -2.144252 0.087692 12 6 0 -2.438684 -1.672836 -0.226323 13 1 0 -2.392141 -1.727880 -1.314794 14 1 0 -3.163820 -0.906860 0.044890 15 1 0 -2.810356 -2.628982 0.138668 16 8 0 1.691354 -0.827023 -0.490547 17 8 0 2.849010 -1.115881 0.021432 18 8 0 -1.312192 0.971807 0.497333 19 8 0 -1.290295 2.147992 -0.306698 20 1 0 -2.187314 2.149367 -0.653480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745672 1.1942275 0.7952911 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 501.3791064322 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 = 501.3673792990 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000068 0.000651 0.007190 Ang= -0.83 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) = -497.861047216 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000100079 0.000016642 -0.000073877 2 6 -0.000162151 0.000098106 0.000028984 3 1 -0.000030214 0.000056801 0.000094861 4 1 -0.000220612 -0.000092964 -0.000045801 5 6 -0.000553597 -0.000127514 -0.000255683 6 1 -0.000111217 -0.000032298 -0.000208646 7 6 -0.000278618 -0.000176881 0.000435664 8 1 -0.000036360 -0.000196502 0.000337194 9 6 0.000137199 0.000429007 -0.000094578 10 1 0.000031914 -0.000002887 -0.000178656 11 1 -0.000304279 -0.000036157 0.000153499 12 6 -0.000099678 0.000192458 0.000036434 13 1 -0.000002465 -0.000030359 0.000219509 14 1 0.000148091 0.000161885 -0.000076545 15 1 -0.000001843 -0.000194371 -0.000107950 16 8 0.001619101 -0.000015057 0.000857570 17 8 -0.001078599 -0.000040846 -0.000728574 18 8 0.000667440 -0.000174310 -0.000599454 19 8 -0.000520983 0.000148705 -0.000061913 20 1 0.000896951 0.000016541 0.000267963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619101 RMS 0.000379642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257996 RMS 0.000338063 Search for a local minimum. Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.45D-05 DEPred=-6.36D-05 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-02 DXNew= 6.9713D-01 2.6924D-01 Trust test= 5.41D-01 RLast= 8.97D-02 DXMaxT set to 4.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00244 0.00324 0.00340 0.00447 0.00505 Eigenvalues --- 0.00652 0.01473 0.03465 0.03796 0.04203 Eigenvalues --- 0.04796 0.05035 0.05062 0.05491 0.05537 Eigenvalues --- 0.05724 0.05854 0.07843 0.07913 0.08433 Eigenvalues --- 0.12274 0.15152 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16014 0.17312 0.17586 Eigenvalues --- 0.19463 0.21851 0.22305 0.24141 0.26635 Eigenvalues --- 0.28107 0.29224 0.30220 0.31444 0.33853 Eigenvalues --- 0.33987 0.34013 0.34108 0.34161 0.34232 Eigenvalues --- 0.34276 0.34291 0.34371 0.34815 0.35663 Eigenvalues --- 0.36733 0.43678 0.52839 0.60107 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.95857949D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65791 0.34209 Iteration 1 RMS(Cart)= 0.01074363 RMS(Int)= 0.00003235 Iteration 2 RMS(Cart)= 0.00004877 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05480 0.00001 -0.00049 0.00085 0.00036 2.05516 R2 2.05781 0.00010 -0.00045 0.00092 0.00048 2.05829 R3 2.05660 0.00022 -0.00031 0.00092 0.00061 2.05722 R4 2.85462 0.00027 -0.00087 0.00179 0.00092 2.85554 R5 2.06110 0.00022 -0.00064 0.00138 0.00074 2.06184 R6 2.89382 0.00068 -0.00026 0.00165 0.00139 2.89520 R7 2.75737 -0.00017 0.00045 -0.00059 -0.00014 2.75724 R8 2.06618 0.00031 -0.00057 0.00142 0.00084 2.06702 R9 2.87652 -0.00047 -0.00087 0.00030 -0.00056 2.87596 R10 2.68669 0.00076 0.00064 0.00029 0.00093 2.68762 R11 2.06469 0.00018 -0.00046 0.00107 0.00061 2.06530 R12 2.05959 0.00027 -0.00031 0.00101 0.00070 2.06029 R13 2.87574 0.00004 -0.00072 0.00118 0.00046 2.87620 R14 2.06142 0.00022 -0.00043 0.00110 0.00067 2.06209 R15 2.05806 0.00023 -0.00041 0.00108 0.00067 2.05874 R16 2.05761 0.00021 -0.00035 0.00098 0.00063 2.05824 R17 2.45354 0.00126 0.00036 0.00119 0.00156 2.45510 R18 2.69268 0.00025 0.00207 -0.00188 0.00018 2.69287 R19 1.81738 0.00094 -0.00066 0.00224 0.00157 1.81896 A1 1.89177 -0.00001 0.00034 -0.00011 0.00023 1.89200 A2 1.90092 0.00000 0.00013 -0.00031 -0.00018 1.90073 A3 1.91914 0.00008 0.00015 0.00006 0.00021 1.91935 A4 1.90849 0.00001 0.00008 -0.00024 -0.00016 1.90833 A5 1.93594 0.00009 -0.00023 0.00081 0.00058 1.93653 A6 1.90719 -0.00017 -0.00046 -0.00023 -0.00069 1.90650 A7 1.93567 -0.00033 0.00007 -0.00021 -0.00014 1.93553 A8 2.01898 0.00095 0.00206 0.00001 0.00207 2.02105 A9 1.90412 -0.00007 -0.00113 0.00109 -0.00004 1.90408 A10 1.91461 -0.00014 -0.00011 0.00070 0.00059 1.91520 A11 1.85520 0.00016 -0.00112 0.00086 -0.00026 1.85493 A12 1.82519 -0.00063 -0.00008 -0.00247 -0.00255 1.82263 A13 1.90576 0.00005 0.00092 -0.00028 0.00064 1.90641 A14 1.96022 -0.00061 -0.00130 -0.00056 -0.00186 1.95836 A15 1.92408 0.00103 0.00217 0.00039 0.00256 1.92664 A16 1.92633 0.00016 -0.00057 -0.00033 -0.00090 1.92543 A17 1.89503 -0.00001 -0.00017 0.00219 0.00203 1.89706 A18 1.85097 -0.00061 -0.00107 -0.00131 -0.00238 1.84859 A19 1.88742 0.00008 -0.00012 0.00064 0.00051 1.88794 A20 1.88385 -0.00015 0.00008 -0.00141 -0.00133 1.88252 A21 1.97619 -0.00007 -0.00024 0.00001 -0.00023 1.97596 A22 1.86249 0.00002 0.00024 0.00010 0.00034 1.86282 A23 1.92681 -0.00001 0.00007 0.00009 0.00016 1.92696 A24 1.92296 0.00014 0.00001 0.00055 0.00055 1.92351 A25 1.93576 0.00004 -0.00014 0.00044 0.00030 1.93605 A26 1.93965 0.00000 -0.00008 0.00021 0.00013 1.93977 A27 1.93462 -0.00013 -0.00031 -0.00028 -0.00059 1.93403 A28 1.88850 0.00001 0.00009 0.00008 0.00017 1.88867 A29 1.88045 0.00003 0.00018 -0.00021 -0.00002 1.88043 A30 1.88269 0.00005 0.00028 -0.00026 0.00002 1.88271 A31 1.96168 -0.00084 -0.00067 -0.00170 -0.00236 1.95932 A32 1.91151 0.00048 0.00041 -0.00052 -0.00011 1.91140 A33 1.76228 -0.00003 -0.00044 -0.00060 -0.00104 1.76124 D1 -1.07127 -0.00003 -0.00016 0.00228 0.00212 -1.06915 D2 1.12322 0.00026 0.00145 0.00307 0.00451 1.12773 D3 -3.10894 0.00001 0.00184 0.00069 0.00254 -3.10640 D4 3.11963 -0.00013 -0.00054 0.00186 0.00132 3.12096 D5 -0.96907 0.00016 0.00107 0.00265 0.00372 -0.96535 D6 1.08196 -0.00009 0.00147 0.00028 0.00175 1.08370 D7 1.01430 -0.00009 -0.00020 0.00180 0.00160 1.01590 D8 -3.07440 0.00020 0.00141 0.00259 0.00400 -3.07040 D9 -1.02338 -0.00005 0.00181 0.00021 0.00202 -1.02135 D10 1.14238 0.00016 -0.00405 -0.00698 -0.01103 1.13135 D11 -2.99808 -0.00001 -0.00500 -0.00799 -0.01298 -3.01106 D12 -0.93809 -0.00048 -0.00574 -0.00973 -0.01547 -0.95356 D13 -2.93561 0.00033 -0.00239 -0.00665 -0.00904 -2.94466 D14 -0.79289 0.00017 -0.00334 -0.00766 -0.01100 -0.80389 D15 1.26710 -0.00031 -0.00408 -0.00940 -0.01348 1.25362 D16 -0.95218 0.00014 -0.00377 -0.00661 -0.01037 -0.96255 D17 1.19055 -0.00003 -0.00472 -0.00762 -0.01233 1.17822 D18 -3.03265 -0.00050 -0.00546 -0.00936 -0.01481 -3.04746 D19 1.33922 -0.00037 0.00148 -0.00448 -0.00301 1.33621 D20 -0.74898 -0.00003 0.00262 -0.00531 -0.00268 -0.75166 D21 -2.77412 0.00035 0.00326 -0.00535 -0.00208 -2.77621 D22 1.16787 0.00025 0.00084 -0.00072 0.00012 1.16799 D23 -0.84093 0.00027 0.00058 -0.00044 0.00015 -0.84079 D24 -2.97440 0.00024 0.00067 -0.00014 0.00054 -2.97386 D25 -2.98423 0.00001 0.00072 -0.00171 -0.00100 -2.98523 D26 1.29015 0.00003 0.00046 -0.00143 -0.00097 1.28918 D27 -0.84331 0.00000 0.00055 -0.00113 -0.00058 -0.84389 D28 -0.93491 -0.00027 -0.00038 -0.00003 -0.00041 -0.93532 D29 -2.94372 -0.00025 -0.00063 0.00025 -0.00038 -2.94410 D30 1.20600 -0.00028 -0.00054 0.00055 0.00001 1.20601 D31 1.48117 0.00071 0.00740 0.00587 0.01327 1.49444 D32 -0.60583 0.00005 0.00507 0.00463 0.00970 -0.59612 D33 -2.67595 0.00019 0.00640 0.00461 0.01102 -2.66493 D34 1.06277 -0.00004 -0.00006 -0.00019 -0.00026 1.06252 D35 -1.03881 -0.00008 -0.00003 -0.00073 -0.00076 -1.03957 D36 -3.13230 -0.00006 -0.00013 -0.00035 -0.00048 -3.13277 D37 -3.10150 0.00000 -0.00034 0.00070 0.00036 -3.10114 D38 1.08010 -0.00004 -0.00031 0.00017 -0.00014 1.07996 D39 -1.01338 -0.00002 -0.00041 0.00055 0.00014 -1.01324 D40 -1.04874 0.00010 0.00000 0.00121 0.00121 -1.04753 D41 3.13286 0.00006 0.00003 0.00068 0.00071 3.13357 D42 1.03938 0.00008 -0.00007 0.00106 0.00099 1.04036 D43 1.91894 0.00012 0.02413 -0.02339 0.00074 1.91967 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.044406 0.001800 NO RMS Displacement 0.010750 0.001200 NO Predicted change in Energy=-2.242334D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.027484 2.278331 -0.660402 2 6 0 -1.536579 1.541689 -0.043204 3 1 0 -1.416531 1.826197 1.001305 4 1 0 -2.595211 1.539958 -0.297003 5 6 0 -0.961163 0.168005 -0.298701 6 1 0 -1.100489 -0.124704 -1.340510 7 6 0 0.505008 -0.025699 0.101393 8 1 0 0.598525 0.074338 1.186607 9 6 0 1.052793 -1.370408 -0.354511 10 1 0 1.091688 -1.369998 -1.446728 11 1 0 0.335166 -2.138912 -0.066277 12 6 0 2.423907 -1.687403 0.225235 13 1 0 2.385906 -1.730272 1.314941 14 1 0 3.155453 -0.932383 -0.060521 15 1 0 2.781792 -2.651868 -0.132564 16 8 0 -1.688901 -0.810842 0.502004 17 8 0 -2.852998 -1.091321 -0.002062 18 8 0 1.322216 0.959037 -0.519247 19 8 0 1.333510 2.139867 0.278343 20 1 0 2.236967 2.126976 0.610162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087544 0.000000 3 H 1.765518 1.089199 0.000000 4 H 1.770600 1.088632 1.776746 0.000000 5 C 2.142125 1.511089 2.155684 2.133629 0.000000 6 H 2.498490 2.156396 3.064310 2.468643 1.091080 7 C 2.870090 2.577924 2.816323 3.495906 1.532075 8 H 3.303473 2.867790 2.676527 3.814327 2.155815 9 C 4.211226 3.909229 4.260761 4.667063 2.534926 10 H 4.291795 4.166004 4.743384 4.835591 2.810270 11 H 4.660669 4.129260 4.464332 4.708973 2.656380 12 C 5.331369 5.117084 5.262759 5.990003 3.895606 13 H 5.623354 5.285468 5.215876 6.172868 4.172549 14 H 5.307118 5.304385 5.444288 6.264067 4.267799 15 H 6.252684 6.020152 6.242166 6.819869 4.689243 16 O 3.366252 2.419682 2.697677 2.643118 1.459066 17 O 3.888504 2.944044 3.403247 2.660276 2.291929 18 O 2.698434 2.956147 3.250350 3.966497 2.426559 19 O 2.544544 2.949342 2.860732 4.015690 3.080055 20 H 3.506263 3.874157 3.686666 4.951513 3.858968 6 7 8 9 10 6 H 0.000000 7 C 2.160210 0.000000 8 H 3.051653 1.093820 0.000000 9 C 2.675930 1.521893 2.160716 0.000000 10 H 2.523426 2.132607 3.043644 1.092910 0.000000 11 H 2.782411 2.126647 2.556863 1.090259 1.751913 12 C 4.161124 2.541411 2.712930 1.522020 2.161253 13 H 4.667357 2.813547 2.543190 2.166509 3.071094 14 H 4.517052 2.805913 3.017731 2.167827 2.524323 15 H 4.787254 3.483568 3.733506 2.163524 2.495330 16 O 2.052284 2.364355 2.546476 2.926366 3.441204 17 O 2.407712 3.524551 3.832062 3.931579 4.210138 18 O 2.778213 1.422226 2.053378 2.350754 2.517493 19 O 3.697744 2.325382 2.373090 3.577896 3.918355 20 H 4.473678 2.809366 2.688886 3.816354 4.215601 11 12 13 14 15 11 H 0.000000 12 C 2.156775 0.000000 13 H 2.506049 1.091211 0.000000 14 H 3.067534 1.089436 1.766558 0.000000 15 H 2.500699 1.089172 1.761061 1.761092 0.000000 16 O 2.486676 4.214279 4.255616 4.878419 4.876386 17 O 3.356480 5.315327 5.439565 6.010837 5.848349 18 O 3.282794 2.961693 3.424627 2.673698 3.913889 19 O 4.407199 3.979922 4.142469 3.587900 5.022658 20 H 4.719345 3.838307 3.923935 3.263910 4.866809 16 17 18 19 20 16 O 0.000000 17 O 1.299181 0.000000 18 O 3.638990 4.680156 0.000000 19 O 4.229855 5.295852 1.425004 0.000000 20 H 4.904581 6.053098 1.864515 0.962551 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 1.033958 2.276849 0.649562 2 6 0 1.544522 1.534212 0.040820 3 1 0 1.431630 1.811462 -1.006435 4 1 0 2.601597 1.531161 0.301019 5 6 0 0.963410 0.164153 0.302808 6 1 0 1.095571 -0.121377 1.347539 7 6 0 -0.500906 -0.028073 -0.104722 8 1 0 -0.587582 0.064337 -1.191179 9 6 0 -1.055507 -1.367781 0.357620 10 1 0 -1.100976 -1.359300 1.449551 11 1 0 -0.338493 -2.140507 0.079319 12 6 0 -2.424061 -1.684886 -0.228084 13 1 0 -2.379628 -1.735804 -1.317200 14 1 0 -3.155019 -0.925619 0.047754 15 1 0 -2.787019 -2.645645 0.134543 16 8 0 1.692982 -0.822674 -0.486352 17 8 0 2.853165 -1.102955 0.026764 18 8 0 -1.318843 0.963598 0.503797 19 8 0 -1.321749 2.138616 -0.302404 20 1 0 -2.223227 2.126012 -0.639574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9779211 1.1920795 0.7947129 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 501.2139577142 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 = 501.2022257250 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000273 -0.000441 -0.003112 Ang= 0.36 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861065352 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000108163 -0.000034707 -0.000017780 2 6 0.000072299 -0.000024228 0.000018244 3 1 0.000018642 -0.000027025 -0.000008644 4 1 0.000003111 -0.000021398 0.000005263 5 6 -0.000100955 0.000044288 -0.000056120 6 1 0.000050154 0.000051475 0.000052630 7 6 -0.000014137 -0.000282346 0.000012578 8 1 -0.000015297 0.000031554 -0.000062784 9 6 -0.000035348 -0.000096395 -0.000015922 10 1 0.000028875 0.000009052 0.000046394 11 1 0.000057782 -0.000025684 0.000004420 12 6 -0.000061403 0.000091622 0.000005630 13 1 -0.000011711 -0.000010536 -0.000012896 14 1 -0.000011256 0.000002112 -0.000018803 15 1 -0.000025404 0.000003859 -0.000014682 16 8 0.000553851 0.000108838 0.000285322 17 8 -0.000574336 -0.000089766 -0.000249968 18 8 -0.000065525 -0.000045371 -0.000082553 19 8 -0.000035994 0.000186699 0.000062968 20 1 0.000058490 0.000127954 0.000046703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574336 RMS 0.000131468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630560 RMS 0.000112623 Search for a local minimum. Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.81D-05 DEPred=-2.24D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 6.9713D-01 1.3218D-01 Trust test= 8.09D-01 RLast= 4.41D-02 DXMaxT set to 4.15D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00253 0.00322 0.00340 0.00499 0.00543 Eigenvalues --- 0.00637 0.01542 0.03477 0.03796 0.04270 Eigenvalues --- 0.04801 0.04980 0.05098 0.05481 0.05540 Eigenvalues --- 0.05732 0.05863 0.07896 0.07959 0.08473 Eigenvalues --- 0.12249 0.15077 0.15983 0.16000 0.16000 Eigenvalues --- 0.16007 0.16008 0.16097 0.17477 0.17587 Eigenvalues --- 0.19454 0.21930 0.22709 0.25362 0.27163 Eigenvalues --- 0.29066 0.29723 0.31024 0.32891 0.33850 Eigenvalues --- 0.33939 0.34033 0.34064 0.34132 0.34191 Eigenvalues --- 0.34270 0.34292 0.34369 0.35097 0.35981 Eigenvalues --- 0.37241 0.43922 0.51032 0.58643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.22115662D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76318 0.17605 0.06077 Iteration 1 RMS(Cart)= 0.00344231 RMS(Int)= 0.00001749 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05516 0.00004 -0.00017 0.00029 0.00012 2.05528 R2 2.05829 -0.00001 -0.00019 0.00023 0.00004 2.05832 R3 2.05722 0.00000 -0.00020 0.00029 0.00009 2.05731 R4 2.85554 -0.00018 -0.00037 0.00007 -0.00031 2.85524 R5 2.06184 -0.00007 -0.00029 0.00024 -0.00005 2.06179 R6 2.89520 -0.00013 -0.00037 0.00028 -0.00009 2.89511 R7 2.75724 0.00002 0.00011 -0.00006 0.00006 2.75729 R8 2.06702 -0.00006 -0.00030 0.00030 0.00000 2.06702 R9 2.87596 0.00000 -0.00002 -0.00015 -0.00017 2.87579 R10 2.68762 0.00015 -0.00011 0.00062 0.00051 2.68813 R11 2.06530 -0.00005 -0.00023 0.00022 -0.00001 2.06529 R12 2.06029 -0.00002 -0.00022 0.00030 0.00008 2.06037 R13 2.87620 -0.00013 -0.00024 -0.00006 -0.00029 2.87591 R14 2.06209 -0.00001 -0.00024 0.00031 0.00008 2.06217 R15 2.05874 0.00000 -0.00023 0.00034 0.00010 2.05884 R16 2.05824 -0.00001 -0.00021 0.00030 0.00009 2.05832 R17 2.45510 0.00063 -0.00030 0.00142 0.00111 2.45621 R18 2.69287 0.00032 0.00032 0.00054 0.00086 2.69373 R19 1.81896 0.00007 -0.00049 0.00086 0.00037 1.81933 A1 1.89200 0.00005 0.00001 0.00009 0.00010 1.89210 A2 1.90073 0.00008 0.00007 0.00036 0.00043 1.90116 A3 1.91935 -0.00013 -0.00002 -0.00057 -0.00060 1.91875 A4 1.90833 0.00002 0.00005 0.00013 0.00018 1.90852 A5 1.93653 -0.00003 -0.00018 0.00011 -0.00007 1.93646 A6 1.90650 0.00001 0.00008 -0.00011 -0.00003 1.90648 A7 1.93553 0.00008 0.00004 -0.00011 -0.00006 1.93547 A8 2.02105 -0.00032 -0.00012 -0.00077 -0.00090 2.02016 A9 1.90408 0.00006 -0.00019 0.00040 0.00021 1.90429 A10 1.91520 0.00008 -0.00016 0.00029 0.00013 1.91533 A11 1.85493 -0.00003 -0.00014 0.00069 0.00055 1.85549 A12 1.82263 0.00017 0.00059 -0.00038 0.00021 1.82284 A13 1.90641 -0.00003 0.00001 -0.00007 -0.00005 1.90635 A14 1.95836 0.00020 0.00021 0.00024 0.00045 1.95881 A15 1.92664 -0.00027 -0.00022 -0.00054 -0.00076 1.92588 A16 1.92543 -0.00004 0.00011 0.00021 0.00032 1.92575 A17 1.89706 0.00003 -0.00051 0.00050 -0.00001 1.89705 A18 1.84859 0.00011 0.00037 -0.00034 0.00004 1.84863 A19 1.88794 0.00003 -0.00014 0.00021 0.00006 1.88800 A20 1.88252 0.00008 0.00033 -0.00002 0.00030 1.88283 A21 1.97596 -0.00011 0.00001 -0.00051 -0.00050 1.97546 A22 1.86282 -0.00001 -0.00004 0.00033 0.00030 1.86312 A23 1.92696 0.00001 -0.00003 -0.00021 -0.00023 1.92673 A24 1.92351 0.00000 -0.00013 0.00026 0.00013 1.92364 A25 1.93605 0.00000 -0.00009 0.00018 0.00008 1.93614 A26 1.93977 -0.00002 -0.00004 0.00000 -0.00005 1.93973 A27 1.93403 -0.00004 0.00008 -0.00045 -0.00037 1.93366 A28 1.88867 0.00002 -0.00002 0.00024 0.00022 1.88889 A29 1.88043 0.00002 0.00004 0.00002 0.00006 1.88049 A30 1.88271 0.00002 0.00005 0.00002 0.00007 1.88278 A31 1.95932 -0.00008 0.00044 -0.00122 -0.00078 1.95854 A32 1.91140 0.00016 0.00010 0.00032 0.00042 1.91182 A33 1.76124 0.00022 0.00017 0.00054 0.00071 1.76194 D1 -1.06915 0.00002 -0.00053 0.00024 -0.00029 -1.06944 D2 1.12773 -0.00007 -0.00081 -0.00009 -0.00090 1.12683 D3 -3.10640 -0.00003 -0.00027 -0.00078 -0.00106 -3.10746 D4 3.12096 0.00006 -0.00041 0.00043 0.00002 3.12098 D5 -0.96535 -0.00003 -0.00069 0.00010 -0.00059 -0.96594 D6 1.08370 0.00001 -0.00015 -0.00059 -0.00075 1.08296 D7 1.01590 0.00004 -0.00041 0.00027 -0.00014 1.01576 D8 -3.07040 -0.00005 -0.00070 -0.00006 -0.00076 -3.07116 D9 -1.02135 -0.00001 -0.00016 -0.00075 -0.00091 -1.02227 D10 1.13135 -0.00002 0.00189 0.00019 0.00208 1.13344 D11 -3.01106 0.00003 0.00219 0.00057 0.00276 -3.00831 D12 -0.95356 0.00012 0.00264 -0.00006 0.00259 -0.95097 D13 -2.94466 -0.00011 0.00172 -0.00033 0.00139 -2.94327 D14 -0.80389 -0.00005 0.00201 0.00005 0.00206 -0.80182 D15 1.25362 0.00004 0.00247 -0.00057 0.00189 1.25551 D16 -0.96255 -0.00003 0.00179 0.00040 0.00219 -0.96036 D17 1.17822 0.00003 0.00208 0.00078 0.00286 1.18108 D18 -3.04746 0.00012 0.00254 0.00015 0.00269 -3.04477 D19 1.33621 0.00010 0.00098 -0.00377 -0.00280 1.33342 D20 -0.75166 -0.00002 0.00110 -0.00425 -0.00315 -0.75481 D21 -2.77621 -0.00016 0.00107 -0.00470 -0.00362 -2.77983 D22 1.16799 -0.00005 0.00012 -0.00234 -0.00222 1.16577 D23 -0.84079 -0.00010 0.00007 -0.00282 -0.00276 -0.84354 D24 -2.97386 -0.00009 -0.00001 -0.00280 -0.00281 -2.97667 D25 -2.98523 0.00002 0.00036 -0.00211 -0.00175 -2.98698 D26 1.28918 -0.00003 0.00031 -0.00260 -0.00229 1.28690 D27 -0.84389 -0.00002 0.00023 -0.00257 -0.00234 -0.84623 D28 -0.93532 0.00009 0.00003 -0.00160 -0.00157 -0.93689 D29 -2.94410 0.00004 -0.00002 -0.00208 -0.00211 -2.94620 D30 1.20601 0.00006 -0.00010 -0.00206 -0.00216 1.20385 D31 1.49444 -0.00020 -0.00183 -0.00107 -0.00290 1.49154 D32 -0.59612 -0.00002 -0.00140 -0.00097 -0.00237 -0.59849 D33 -2.66493 -0.00005 -0.00147 -0.00129 -0.00276 -2.66770 D34 1.06252 0.00003 0.00005 0.00045 0.00050 1.06302 D35 -1.03957 0.00001 0.00017 0.00002 0.00020 -1.03937 D36 -3.13277 0.00002 0.00009 0.00030 0.00039 -3.13239 D37 -3.10114 0.00000 -0.00015 0.00020 0.00006 -3.10108 D38 1.07996 -0.00002 -0.00002 -0.00022 -0.00024 1.07972 D39 -1.01324 -0.00001 -0.00011 0.00005 -0.00005 -1.01330 D40 -1.04753 0.00000 -0.00029 0.00065 0.00036 -1.04717 D41 3.13357 -0.00002 -0.00016 0.00022 0.00006 3.13363 D42 1.04036 -0.00001 -0.00025 0.00050 0.00025 1.04061 D43 1.91967 0.00009 0.00411 0.01081 0.01492 1.93459 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.017308 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-2.980331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.022639 2.276488 -0.660817 2 6 0 -1.534489 1.541347 -0.044000 3 1 0 -1.415156 1.825844 1.000614 4 1 0 -2.592818 1.541551 -0.299279 5 6 0 -0.961399 0.166667 -0.298403 6 1 0 -1.100002 -0.125982 -1.340297 7 6 0 0.504158 -0.028135 0.103217 8 1 0 0.596338 0.070521 1.188669 9 6 0 1.052787 -1.371877 -0.354215 10 1 0 1.091184 -1.370449 -1.446445 11 1 0 0.336352 -2.141564 -0.066012 12 6 0 2.424647 -1.687247 0.224243 13 1 0 2.387532 -1.731265 1.313976 14 1 0 3.154882 -0.930893 -0.061552 15 1 0 2.783438 -2.650933 -0.134885 16 8 0 -1.691128 -0.810712 0.502338 17 8 0 -2.857127 -1.086530 -0.001420 18 8 0 1.321718 0.958053 -0.515267 19 8 0 1.329263 2.139569 0.282163 20 1 0 2.236035 2.136135 0.605632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087605 0.000000 3 H 1.765645 1.089219 0.000000 4 H 1.770961 1.088682 1.776917 0.000000 5 C 2.141597 1.510926 2.155507 2.133503 0.000000 6 H 2.497907 2.156189 3.064117 2.468377 1.091054 7 C 2.868126 2.577020 2.815373 3.495308 1.532026 8 H 3.302723 2.867617 2.676310 3.814268 2.155730 9 C 4.208559 3.908594 4.260484 4.667067 2.535188 10 H 4.287845 4.164081 4.741954 4.834005 2.809595 11 H 4.660454 4.130904 4.466072 4.711665 2.658213 12 C 5.327130 5.115714 5.262000 5.989505 3.895570 13 H 5.620602 5.285484 5.216479 6.173962 4.173398 14 H 5.300764 5.301177 5.441786 6.261434 4.266674 15 H 6.248385 6.018968 6.241721 6.819684 4.689287 16 O 3.366098 2.419753 2.697382 2.643630 1.459096 17 O 3.887163 2.942264 3.400776 2.658080 2.291830 18 O 2.693598 2.953006 3.246758 3.963675 2.426097 19 O 2.537598 2.943693 2.854195 4.009791 3.078397 20 H 3.498936 3.872034 3.685578 4.948760 3.862599 6 7 8 9 10 6 H 0.000000 7 C 2.160240 0.000000 8 H 3.051533 1.093818 0.000000 9 C 2.675652 1.521801 2.160867 0.000000 10 H 2.522154 2.132570 3.043861 1.092906 0.000000 11 H 2.783790 2.126823 2.556391 1.090302 1.752137 12 C 4.160347 2.540783 2.713407 1.521865 2.160945 13 H 4.667440 2.813128 2.543719 2.166464 3.070933 14 H 4.515208 2.805077 3.018613 2.167699 2.523883 15 H 4.786388 3.482941 3.733833 2.163156 2.494705 16 O 2.052703 2.364531 2.545609 2.928764 3.442720 17 O 2.408886 3.525533 3.831644 3.936154 4.214008 18 O 2.778585 1.422496 2.053604 2.350922 2.518364 19 O 3.696812 2.326319 2.374846 3.579338 3.919820 20 H 4.475819 2.817071 2.700982 3.824596 4.221118 11 12 13 14 15 11 H 0.000000 12 C 2.156763 0.000000 13 H 2.506003 1.091253 0.000000 14 H 3.067548 1.089492 1.766776 0.000000 15 H 2.500486 1.089218 1.761173 1.761217 0.000000 16 O 2.490957 4.217257 4.259301 4.880187 4.879981 17 O 3.363863 5.320612 5.445401 6.014323 5.855010 18 O 3.283353 2.959888 3.422649 2.671041 3.912301 19 O 4.408536 3.980922 4.143420 3.588699 5.023690 20 H 4.728490 3.846984 3.934652 3.270486 4.874838 16 17 18 19 20 16 O 0.000000 17 O 1.299769 0.000000 18 O 3.638859 4.680503 0.000000 19 O 4.227931 5.292824 1.425458 0.000000 20 H 4.910926 6.057589 1.865548 0.962746 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 1.031272 2.273189 0.652429 2 6 0 1.543521 1.531828 0.043438 3 1 0 1.431569 1.810012 -1.003691 4 1 0 2.600324 1.529120 0.304952 5 6 0 0.962951 0.161332 0.303389 6 1 0 1.094153 -0.125105 1.347965 7 6 0 -0.501058 -0.029746 -0.105598 8 1 0 -0.586429 0.062219 -1.192194 9 6 0 -1.058225 -1.368085 0.357318 10 1 0 -1.103031 -1.359359 1.449270 11 1 0 -0.343477 -2.142730 0.078361 12 6 0 -2.428027 -1.681286 -0.227164 13 1 0 -2.384705 -1.732579 -1.316349 14 1 0 -3.156620 -0.919929 0.049391 15 1 0 -2.793126 -2.641045 0.136101 16 8 0 1.693098 -0.824404 -0.486656 17 8 0 2.854901 -1.101969 0.025758 18 8 0 -1.317924 0.963989 0.501623 19 8 0 -1.315626 2.140294 -0.303505 20 1 0 -2.220489 2.138672 -0.632292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9788267 1.1917235 0.7946354 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 501.2097535762 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 = 501.1980270270 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.41D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000073 0.000525 Ang= -0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861067876 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000025632 -0.000035156 0.000014020 2 6 -0.000009096 0.000036320 -0.000024113 3 1 0.000004624 -0.000018670 -0.000032307 4 1 0.000042491 0.000003729 0.000016275 5 6 -0.000039249 0.000013360 0.000076439 6 1 0.000022368 0.000002309 0.000057689 7 6 -0.000004403 0.000014096 0.000026606 8 1 0.000008791 0.000030673 -0.000065211 9 6 0.000005987 0.000007605 -0.000022399 10 1 -0.000000958 -0.000006028 0.000042195 11 1 0.000032913 0.000024250 -0.000005786 12 6 0.000036264 -0.000018183 0.000012846 13 1 0.000002453 0.000003528 -0.000046248 14 1 -0.000044824 -0.000038583 0.000014578 15 1 -0.000004925 0.000021820 0.000016301 16 8 0.000109099 0.000035411 -0.000076084 17 8 -0.000120632 -0.000039800 -0.000004434 18 8 0.000050474 -0.000021364 -0.000023750 19 8 0.000075888 0.000052137 0.000096702 20 1 -0.000141634 -0.000067452 -0.000073318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141634 RMS 0.000045499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157638 RMS 0.000035229 Search for a local minimum. Step number 6 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.52D-06 DEPred=-2.98D-06 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 6.9713D-01 5.8620D-02 Trust test= 8.47D-01 RLast= 1.95D-02 DXMaxT set to 4.15D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00253 0.00324 0.00340 0.00497 0.00570 Eigenvalues --- 0.00626 0.01557 0.03492 0.03792 0.04260 Eigenvalues --- 0.04799 0.05085 0.05188 0.05489 0.05542 Eigenvalues --- 0.05733 0.05866 0.07888 0.07991 0.08453 Eigenvalues --- 0.12262 0.15581 0.15902 0.16000 0.16001 Eigenvalues --- 0.16005 0.16024 0.16120 0.17537 0.17603 Eigenvalues --- 0.19466 0.22053 0.23358 0.25885 0.27134 Eigenvalues --- 0.29100 0.29882 0.31635 0.32658 0.33863 Eigenvalues --- 0.33976 0.34036 0.34112 0.34149 0.34247 Eigenvalues --- 0.34271 0.34300 0.34641 0.34832 0.36316 Eigenvalues --- 0.37121 0.44337 0.52157 0.55140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.22283838D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84443 0.12369 0.03158 0.00031 Iteration 1 RMS(Cart)= 0.00083287 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 -0.00004 -0.00003 -0.00007 -0.00010 2.05518 R2 2.05832 -0.00004 -0.00002 -0.00006 -0.00008 2.05824 R3 2.05731 -0.00005 -0.00003 -0.00006 -0.00010 2.05721 R4 2.85524 -0.00002 0.00002 -0.00010 -0.00009 2.85515 R5 2.06179 -0.00006 -0.00002 -0.00013 -0.00015 2.06164 R6 2.89511 0.00001 -0.00003 0.00008 0.00005 2.89516 R7 2.75729 -0.00004 0.00000 -0.00008 -0.00008 2.75721 R8 2.06702 -0.00006 -0.00003 -0.00012 -0.00015 2.06687 R9 2.87579 0.00001 0.00004 -0.00002 0.00002 2.87581 R10 2.68813 -0.00003 -0.00011 0.00012 0.00001 2.68814 R11 2.06529 -0.00004 -0.00002 -0.00009 -0.00011 2.06519 R12 2.06037 -0.00004 -0.00004 -0.00005 -0.00009 2.06028 R13 2.87591 0.00000 0.00003 -0.00007 -0.00004 2.87587 R14 2.06217 -0.00005 -0.00003 -0.00007 -0.00010 2.06207 R15 2.05884 -0.00006 -0.00004 -0.00010 -0.00014 2.05871 R16 2.05832 -0.00003 -0.00003 -0.00002 -0.00005 2.05827 R17 2.45621 0.00012 -0.00022 0.00052 0.00030 2.45651 R18 2.69373 0.00000 -0.00014 0.00024 0.00011 2.69383 R19 1.81933 -0.00016 -0.00011 -0.00010 -0.00020 1.81912 A1 1.89210 0.00001 -0.00002 0.00009 0.00007 1.89217 A2 1.90116 0.00000 -0.00006 0.00009 0.00003 1.90120 A3 1.91875 -0.00001 0.00009 -0.00018 -0.00010 1.91866 A4 1.90852 0.00000 -0.00002 0.00006 0.00004 1.90855 A5 1.93646 -0.00002 -0.00001 -0.00009 -0.00010 1.93636 A6 1.90648 0.00001 0.00003 0.00003 0.00006 1.90653 A7 1.93547 0.00001 0.00001 -0.00005 -0.00003 1.93544 A8 2.02016 -0.00001 0.00008 -0.00014 -0.00006 2.02009 A9 1.90429 0.00002 -0.00003 0.00029 0.00026 1.90455 A10 1.91533 0.00000 -0.00004 -0.00011 -0.00015 1.91518 A11 1.85549 -0.00002 -0.00008 -0.00008 -0.00016 1.85533 A12 1.82284 0.00001 0.00005 0.00010 0.00015 1.82299 A13 1.90635 -0.00001 -0.00001 -0.00008 -0.00009 1.90626 A14 1.95881 0.00001 -0.00001 0.00019 0.00017 1.95898 A15 1.92588 0.00001 0.00004 0.00003 0.00007 1.92595 A16 1.92575 0.00000 -0.00002 0.00006 0.00004 1.92579 A17 1.89705 -0.00002 -0.00006 -0.00027 -0.00033 1.89672 A18 1.84863 0.00001 0.00007 0.00005 0.00012 1.84875 A19 1.88800 -0.00001 -0.00003 0.00011 0.00009 1.88809 A20 1.88283 -0.00001 0.00000 -0.00003 -0.00003 1.88279 A21 1.97546 0.00004 0.00009 0.00002 0.00010 1.97556 A22 1.86312 0.00001 -0.00006 0.00006 0.00001 1.86313 A23 1.92673 -0.00001 0.00003 -0.00002 0.00001 1.92674 A24 1.92364 -0.00002 -0.00004 -0.00013 -0.00017 1.92347 A25 1.93614 0.00000 -0.00002 0.00002 -0.00001 1.93613 A26 1.93973 -0.00001 0.00000 -0.00006 -0.00006 1.93967 A27 1.93366 0.00001 0.00008 -0.00004 0.00004 1.93370 A28 1.88889 0.00000 -0.00004 0.00005 0.00001 1.88890 A29 1.88049 -0.00001 -0.00001 -0.00001 -0.00002 1.88047 A30 1.88278 0.00000 -0.00001 0.00004 0.00003 1.88281 A31 1.95854 0.00010 0.00020 0.00011 0.00030 1.95884 A32 1.91182 -0.00013 -0.00006 -0.00023 -0.00029 1.91153 A33 1.76194 -0.00013 -0.00008 -0.00041 -0.00049 1.76146 D1 -1.06944 0.00001 -0.00002 0.00077 0.00075 -1.06869 D2 1.12683 0.00000 0.00000 0.00047 0.00046 1.12729 D3 -3.10746 0.00001 0.00009 0.00072 0.00080 -3.10666 D4 3.12098 0.00001 -0.00005 0.00083 0.00079 3.12176 D5 -0.96594 0.00000 -0.00003 0.00053 0.00050 -0.96544 D6 1.08296 0.00001 0.00006 0.00078 0.00084 1.08380 D7 1.01576 0.00001 -0.00003 0.00079 0.00076 1.01652 D8 -3.07116 0.00000 -0.00001 0.00049 0.00048 -3.07068 D9 -1.02227 0.00001 0.00008 0.00074 0.00082 -1.02145 D10 1.13344 0.00000 0.00002 -0.00101 -0.00098 1.13245 D11 -3.00831 0.00000 -0.00002 -0.00085 -0.00087 -3.00918 D12 -0.95097 0.00002 0.00009 -0.00065 -0.00056 -0.95153 D13 -2.94327 -0.00001 0.00007 -0.00128 -0.00121 -2.94447 D14 -0.80182 0.00000 0.00003 -0.00112 -0.00110 -0.80292 D15 1.25551 0.00002 0.00013 -0.00092 -0.00079 1.25473 D16 -0.96036 -0.00003 -0.00001 -0.00136 -0.00137 -0.96174 D17 1.18108 -0.00002 -0.00006 -0.00121 -0.00126 1.17982 D18 -3.04477 0.00000 0.00005 -0.00100 -0.00095 -3.04572 D19 1.33342 -0.00001 0.00053 -0.00270 -0.00217 1.33125 D20 -0.75481 -0.00002 0.00058 -0.00275 -0.00218 -0.75699 D21 -2.77983 -0.00001 0.00063 -0.00264 -0.00201 -2.78184 D22 1.16577 0.00000 0.00034 0.00000 0.00034 1.16611 D23 -0.84354 0.00001 0.00042 -0.00012 0.00031 -0.84324 D24 -2.97667 0.00001 0.00042 0.00006 0.00048 -2.97619 D25 -2.98698 0.00000 0.00030 0.00008 0.00038 -2.98659 D26 1.28690 0.00001 0.00039 -0.00004 0.00035 1.28725 D27 -0.84623 0.00001 0.00038 0.00014 0.00052 -0.84571 D28 -0.93689 -0.00001 0.00026 -0.00018 0.00008 -0.93681 D29 -2.94620 -0.00001 0.00034 -0.00029 0.00005 -2.94616 D30 1.20385 0.00000 0.00034 -0.00011 0.00022 1.20408 D31 1.49154 -0.00001 0.00003 -0.00006 -0.00003 1.49151 D32 -0.59849 0.00001 0.00006 0.00018 0.00024 -0.59825 D33 -2.66770 0.00001 0.00008 0.00021 0.00030 -2.66740 D34 1.06302 -0.00001 -0.00007 -0.00029 -0.00036 1.06266 D35 -1.03937 0.00000 -0.00001 -0.00032 -0.00033 -1.03970 D36 -3.13239 -0.00001 -0.00005 -0.00031 -0.00035 -3.13274 D37 -3.10108 0.00000 -0.00002 -0.00015 -0.00017 -3.10125 D38 1.07972 0.00001 0.00004 -0.00018 -0.00014 1.07958 D39 -1.01330 0.00001 0.00000 -0.00017 -0.00017 -1.01346 D40 -1.04717 -0.00001 -0.00009 -0.00017 -0.00026 -1.04743 D41 3.13363 0.00000 -0.00003 -0.00020 -0.00023 3.13340 D42 1.04061 0.00000 -0.00007 -0.00019 -0.00026 1.04036 D43 1.93459 -0.00003 -0.00232 -0.00103 -0.00336 1.93123 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003450 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-3.061087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.023244 2.276479 -0.660640 2 6 0 -1.534579 1.541206 -0.043643 3 1 0 -1.414576 1.825421 1.000925 4 1 0 -2.593026 1.541281 -0.298213 5 6 0 -0.961359 0.166748 -0.298686 6 1 0 -1.099885 -0.125347 -1.340663 7 6 0 0.504337 -0.027908 0.102592 8 1 0 0.596762 0.071373 1.187887 9 6 0 1.053034 -1.371826 -0.354272 10 1 0 1.091548 -1.370916 -1.446442 11 1 0 0.336620 -2.141360 -0.065787 12 6 0 2.424753 -1.687154 0.224487 13 1 0 2.387534 -1.730483 1.314189 14 1 0 3.155090 -0.931153 -0.061706 15 1 0 2.783377 -2.651117 -0.133982 16 8 0 -1.690845 -0.811352 0.501315 17 8 0 -2.858001 -1.085509 -0.001079 18 8 0 1.321764 0.958188 -0.516231 19 8 0 1.329199 2.139709 0.281292 20 1 0 2.235074 2.134310 0.606919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087555 0.000000 3 H 1.765614 1.089174 0.000000 4 H 1.770899 1.088630 1.776862 0.000000 5 C 2.141450 1.510881 2.155363 2.133466 0.000000 6 H 2.497414 2.156065 3.063912 2.468567 1.090974 7 C 2.868140 2.576951 2.814969 3.495233 1.532051 8 H 3.302115 2.867000 2.675279 3.813642 2.155629 9 C 4.208910 3.908707 4.260052 4.667236 2.535366 10 H 4.288744 4.164714 4.742028 4.834812 2.810015 11 H 4.660514 4.130759 4.465413 4.711549 2.658262 12 C 5.327525 5.115712 5.261320 5.989501 3.895692 13 H 5.620419 5.284943 5.215230 6.173351 4.173240 14 H 5.301519 5.301498 5.441482 6.261765 4.266931 15 H 6.248915 6.019009 6.241010 6.819742 4.689407 16 O 3.366086 2.419902 2.697871 2.643494 1.459052 17 O 3.886428 2.941580 3.400148 2.656790 2.292154 18 O 2.694032 2.953293 3.246753 3.963976 2.426180 19 O 2.537702 2.943639 2.853936 4.009712 3.078247 20 H 3.499079 3.871083 3.683829 4.947877 3.861166 6 7 8 9 10 6 H 0.000000 7 C 2.160095 0.000000 8 H 3.051373 1.093739 0.000000 9 C 2.676143 1.521812 2.160848 0.000000 10 H 2.522898 2.132603 3.043797 1.092850 0.000000 11 H 2.784451 2.126773 2.556475 1.090255 1.752059 12 C 4.160771 2.540857 2.713321 1.521842 2.160890 13 H 4.667633 2.813034 2.543522 2.166399 3.070822 14 H 4.515514 2.805234 3.018541 2.167585 2.523705 15 H 4.786995 3.482990 3.733708 2.163145 2.494744 16 O 2.052491 2.364654 2.546317 2.928316 3.442177 17 O 2.409848 3.526271 3.832415 3.937375 4.215385 18 O 2.778151 1.422503 2.053311 2.351045 2.518534 19 O 3.696169 2.326133 2.374109 3.579258 3.919952 20 H 4.474492 2.815134 2.697646 3.822838 4.220254 11 12 13 14 15 11 H 0.000000 12 C 2.156586 0.000000 13 H 2.505874 1.091198 0.000000 14 H 3.067310 1.089420 1.766680 0.000000 15 H 2.500225 1.089190 1.761096 1.761156 0.000000 16 O 2.490209 4.216849 4.258960 4.880003 4.879242 17 O 3.365206 5.321686 5.446243 6.015377 5.856102 18 O 3.283384 2.960251 3.422756 2.671570 3.912737 19 O 4.408314 3.980998 4.143107 3.589111 5.023853 20 H 4.726311 3.845233 3.931933 3.269641 4.873385 16 17 18 19 20 16 O 0.000000 17 O 1.299929 0.000000 18 O 3.639022 4.681081 0.000000 19 O 4.228219 5.292864 1.425514 0.000000 20 H 4.909268 6.056097 1.865171 0.962638 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 1.032181 2.273024 0.651704 2 6 0 1.543830 1.531359 0.042669 3 1 0 1.431305 1.809126 -1.004463 4 1 0 2.600739 1.528388 0.303531 5 6 0 0.962895 0.161221 0.303432 6 1 0 1.093923 -0.124526 1.348136 7 6 0 -0.501263 -0.029535 -0.105263 8 1 0 -0.586806 0.062908 -1.191726 9 6 0 -1.058733 -1.367897 0.357256 10 1 0 -1.103713 -1.359518 1.449148 11 1 0 -0.344111 -2.142547 0.078169 12 6 0 -2.428411 -1.680928 -0.227550 13 1 0 -2.384933 -1.731702 -1.316699 14 1 0 -3.157003 -0.919764 0.049253 15 1 0 -2.793511 -2.640857 0.135183 16 8 0 1.692676 -0.825463 -0.485685 17 8 0 2.855582 -1.101491 0.025463 18 8 0 -1.317872 0.964329 0.502107 19 8 0 -1.315235 2.140518 -0.303289 20 1 0 -2.219180 2.137007 -0.634262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9790403 1.1915379 0.7945681 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 501.2052693058 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 = 501.1935419170 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000000 0.000067 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861068203 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000007389 -0.000007035 0.000002856 2 6 -0.000002283 0.000013759 -0.000005654 3 1 0.000001320 0.000000551 -0.000005837 4 1 0.000014884 0.000002800 0.000004675 5 6 -0.000052674 -0.000009247 0.000017868 6 1 0.000018891 -0.000001612 -0.000008642 7 6 -0.000010442 -0.000022593 0.000012258 8 1 0.000002934 0.000001644 -0.000007721 9 6 -0.000013453 0.000004607 0.000002528 10 1 -0.000002675 -0.000000153 0.000007684 11 1 0.000006372 0.000006662 -0.000005465 12 6 0.000017354 -0.000005094 0.000000593 13 1 0.000000521 0.000001162 -0.000009895 14 1 -0.000003976 -0.000008121 0.000004493 15 1 -0.000001621 0.000008414 0.000005406 16 8 -0.000005195 -0.000014233 -0.000033536 17 8 0.000052724 0.000026666 0.000018841 18 8 -0.000022439 0.000001922 -0.000002163 19 8 0.000046528 -0.000003690 0.000014783 20 1 -0.000039379 0.000003593 -0.000013075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052724 RMS 0.000016302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060189 RMS 0.000011120 Search for a local minimum. Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.26D-07 DEPred=-3.06D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.47D-03 DXMaxT set to 4.15D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00245 0.00323 0.00339 0.00426 0.00527 Eigenvalues --- 0.00635 0.01547 0.03486 0.03772 0.04233 Eigenvalues --- 0.04806 0.05070 0.05294 0.05487 0.05542 Eigenvalues --- 0.05733 0.05868 0.07835 0.07967 0.08477 Eigenvalues --- 0.12261 0.15755 0.15974 0.15997 0.16000 Eigenvalues --- 0.16006 0.16078 0.16329 0.17211 0.17932 Eigenvalues --- 0.19491 0.21974 0.23676 0.25859 0.28199 Eigenvalues --- 0.29367 0.30013 0.31362 0.32531 0.33861 Eigenvalues --- 0.33965 0.33977 0.34074 0.34116 0.34214 Eigenvalues --- 0.34271 0.34278 0.34543 0.35057 0.35677 Eigenvalues --- 0.37214 0.44269 0.51719 0.60428 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.30804079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09024 -0.07828 -0.00742 -0.00231 -0.00222 Iteration 1 RMS(Cart)= 0.00035428 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 -0.00001 0.00000 -0.00003 -0.00004 2.05515 R2 2.05824 -0.00001 0.00000 -0.00002 -0.00002 2.05822 R3 2.05721 -0.00002 0.00000 -0.00005 -0.00006 2.05716 R4 2.85515 0.00001 0.00000 0.00002 0.00002 2.85517 R5 2.06164 0.00001 -0.00001 0.00002 0.00001 2.06165 R6 2.89516 -0.00002 0.00001 -0.00004 -0.00003 2.89513 R7 2.75721 -0.00004 -0.00001 -0.00017 -0.00018 2.75703 R8 2.06687 -0.00001 -0.00001 -0.00002 -0.00003 2.06684 R9 2.87581 -0.00001 0.00000 -0.00003 -0.00002 2.87578 R10 2.68814 -0.00001 0.00001 -0.00002 -0.00001 2.68813 R11 2.06519 -0.00001 0.00000 -0.00003 -0.00003 2.06515 R12 2.06028 -0.00001 0.00000 -0.00004 -0.00004 2.06025 R13 2.87587 0.00001 0.00000 0.00004 0.00004 2.87591 R14 2.06207 -0.00001 0.00000 -0.00003 -0.00004 2.06203 R15 2.05871 -0.00001 -0.00001 -0.00004 -0.00004 2.05867 R16 2.05827 -0.00001 0.00000 -0.00003 -0.00003 2.05824 R17 2.45651 -0.00006 0.00005 -0.00007 -0.00003 2.45648 R18 2.69383 0.00000 0.00001 -0.00004 -0.00004 2.69380 R19 1.81912 -0.00004 0.00000 -0.00009 -0.00009 1.81903 A1 1.89217 0.00000 0.00001 0.00000 0.00001 1.89218 A2 1.90120 0.00000 0.00001 -0.00002 -0.00002 1.90118 A3 1.91866 0.00000 -0.00002 -0.00004 -0.00005 1.91860 A4 1.90855 0.00000 0.00000 0.00001 0.00001 1.90857 A5 1.93636 0.00000 -0.00001 0.00001 0.00000 1.93636 A6 1.90653 0.00000 0.00000 0.00004 0.00004 1.90658 A7 1.93544 0.00000 0.00000 0.00003 0.00002 1.93546 A8 2.02009 0.00000 -0.00002 -0.00008 -0.00010 2.01999 A9 1.90455 0.00002 0.00003 0.00022 0.00025 1.90480 A10 1.91518 0.00000 -0.00001 -0.00014 -0.00015 1.91503 A11 1.85533 0.00000 0.00000 0.00011 0.00010 1.85543 A12 1.82299 -0.00002 0.00001 -0.00011 -0.00011 1.82289 A13 1.90626 0.00001 -0.00001 0.00004 0.00003 1.90630 A14 1.95898 0.00001 0.00002 0.00006 0.00008 1.95906 A15 1.92595 -0.00002 -0.00001 -0.00014 -0.00014 1.92580 A16 1.92579 0.00000 0.00001 0.00001 0.00002 1.92581 A17 1.89672 0.00000 -0.00002 -0.00002 -0.00004 1.89668 A18 1.84875 0.00001 0.00001 0.00003 0.00004 1.84879 A19 1.88809 0.00000 0.00001 0.00000 0.00001 1.88810 A20 1.88279 0.00000 -0.00001 0.00000 0.00000 1.88279 A21 1.97556 0.00000 0.00000 0.00003 0.00003 1.97559 A22 1.86313 0.00000 0.00000 -0.00003 -0.00002 1.86310 A23 1.92674 0.00000 0.00000 0.00000 0.00000 1.92674 A24 1.92347 0.00000 -0.00001 -0.00001 -0.00002 1.92345 A25 1.93613 0.00000 0.00000 -0.00002 -0.00001 1.93612 A26 1.93967 0.00000 0.00000 0.00003 0.00003 1.93970 A27 1.93370 0.00000 0.00000 0.00003 0.00002 1.93373 A28 1.88890 0.00000 0.00000 -0.00001 -0.00001 1.88889 A29 1.88047 0.00000 0.00000 -0.00002 -0.00002 1.88045 A30 1.88281 0.00000 0.00000 -0.00001 -0.00001 1.88280 A31 1.95884 -0.00003 0.00001 -0.00010 -0.00009 1.95875 A32 1.91153 0.00001 -0.00002 0.00007 0.00004 1.91157 A33 1.76146 0.00001 -0.00004 0.00008 0.00005 1.76150 D1 -1.06869 0.00001 0.00007 0.00056 0.00064 -1.06805 D2 1.12729 0.00000 0.00004 0.00032 0.00036 1.12766 D3 -3.10666 -0.00001 0.00006 0.00029 0.00035 -3.10631 D4 3.12176 0.00001 0.00008 0.00058 0.00066 3.12242 D5 -0.96544 0.00000 0.00005 0.00034 0.00039 -0.96505 D6 1.08380 -0.00001 0.00007 0.00030 0.00037 1.08416 D7 1.01652 0.00001 0.00008 0.00054 0.00061 1.01713 D8 -3.07068 0.00000 0.00004 0.00029 0.00034 -3.07034 D9 -1.02145 -0.00001 0.00006 0.00026 0.00032 -1.02113 D10 1.13245 0.00000 -0.00009 -0.00024 -0.00033 1.13213 D11 -3.00918 0.00000 -0.00007 -0.00015 -0.00023 -3.00940 D12 -0.95153 0.00001 -0.00005 -0.00016 -0.00022 -0.95175 D13 -2.94447 0.00000 -0.00012 -0.00039 -0.00051 -2.94498 D14 -0.80292 0.00000 -0.00010 -0.00031 -0.00041 -0.80333 D15 1.25473 0.00000 -0.00008 -0.00031 -0.00040 1.25433 D16 -0.96174 -0.00001 -0.00012 -0.00039 -0.00051 -0.96225 D17 1.17982 -0.00001 -0.00011 -0.00030 -0.00041 1.17941 D18 -3.04572 0.00000 -0.00009 -0.00031 -0.00040 -3.04612 D19 1.33125 0.00000 -0.00025 -0.00140 -0.00165 1.32960 D20 -0.75699 -0.00001 -0.00026 -0.00161 -0.00187 -0.75886 D21 -2.78184 0.00000 -0.00026 -0.00144 -0.00170 -2.78354 D22 1.16611 -0.00001 0.00000 -0.00016 -0.00016 1.16596 D23 -0.84324 0.00000 -0.00001 -0.00012 -0.00013 -0.84337 D24 -2.97619 -0.00001 0.00001 -0.00014 -0.00013 -2.97632 D25 -2.98659 0.00000 0.00000 -0.00005 -0.00005 -2.98664 D26 1.28725 0.00000 0.00000 -0.00002 -0.00002 1.28722 D27 -0.84571 0.00000 0.00001 -0.00003 -0.00002 -0.84572 D28 -0.93681 0.00000 -0.00001 -0.00004 -0.00005 -0.93687 D29 -2.94616 0.00001 -0.00002 -0.00001 -0.00003 -2.94619 D30 1.20408 0.00000 0.00000 -0.00002 -0.00003 1.20405 D31 1.49151 0.00000 -0.00003 0.00034 0.00031 1.49183 D32 -0.59825 0.00000 0.00000 0.00038 0.00038 -0.59786 D33 -2.66740 0.00001 0.00000 0.00035 0.00036 -2.66704 D34 1.06266 0.00000 -0.00003 -0.00013 -0.00015 1.06250 D35 -1.03970 0.00000 -0.00003 -0.00012 -0.00015 -1.03985 D36 -3.13274 0.00000 -0.00003 -0.00015 -0.00018 -3.13292 D37 -3.10125 0.00000 -0.00001 -0.00011 -0.00012 -3.10137 D38 1.07958 0.00000 -0.00001 -0.00010 -0.00011 1.07947 D39 -1.01346 0.00000 -0.00001 -0.00013 -0.00014 -1.01360 D40 -1.04743 0.00000 -0.00001 -0.00014 -0.00016 -1.04759 D41 3.13340 0.00000 -0.00002 -0.00014 -0.00015 3.13325 D42 1.04036 0.00000 -0.00002 -0.00016 -0.00018 1.04018 D43 1.93123 0.00000 -0.00028 0.00019 -0.00008 1.93115 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002043 0.001800 NO RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-4.574798D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.023435 2.276364 -0.660598 2 6 0 -1.534614 1.541069 -0.043531 3 1 0 -1.414338 1.825196 1.001017 4 1 0 -2.593094 1.541187 -0.297838 5 6 0 -0.961409 0.166645 -0.298856 6 1 0 -1.099607 -0.125109 -1.340978 7 6 0 0.504241 -0.027996 0.102535 8 1 0 0.596630 0.071392 1.187806 9 6 0 1.053087 -1.371877 -0.354220 10 1 0 1.091576 -1.371070 -1.446373 11 1 0 0.336773 -2.141454 -0.065672 12 6 0 2.424862 -1.687049 0.224546 13 1 0 2.387681 -1.730153 1.314239 14 1 0 3.155167 -0.931110 -0.061812 15 1 0 2.783506 -2.651067 -0.133707 16 8 0 -1.690711 -0.811826 0.500690 17 8 0 -2.858577 -1.084428 -0.000857 18 8 0 1.321541 0.958183 -0.516311 19 8 0 1.329210 2.139586 0.281350 20 1 0 2.235087 2.134107 0.606830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087536 0.000000 3 H 1.765594 1.089163 0.000000 4 H 1.770850 1.088601 1.776837 0.000000 5 C 2.141406 1.510892 2.155367 2.133486 0.000000 6 H 2.497156 2.156095 3.063933 2.468843 1.090979 7 C 2.868143 2.576864 2.814700 3.495156 1.532035 8 H 3.301986 2.866765 2.674829 3.813367 2.155626 9 C 4.208976 3.908706 4.259828 4.667308 2.535412 10 H 4.288879 4.164780 4.741882 4.834994 2.810002 11 H 4.660603 4.130805 4.465258 4.711673 2.658378 12 C 5.327559 5.115668 5.261011 5.989514 3.895763 13 H 5.620309 5.284774 5.214784 6.173214 4.173287 14 H 5.301618 5.301514 5.441251 6.261826 4.267020 15 H 6.248999 6.018995 6.240708 6.819806 4.689474 16 O 3.366120 2.420053 2.698257 2.643598 1.458958 17 O 3.885606 2.940737 3.399337 2.655661 2.291994 18 O 2.693944 2.953117 3.246388 3.963836 2.426043 19 O 2.537896 2.943681 2.853738 4.009739 3.078323 20 H 3.499225 3.871086 3.683628 4.947859 3.861186 6 7 8 9 10 6 H 0.000000 7 C 2.159974 0.000000 8 H 3.051324 1.093722 0.000000 9 C 2.676232 1.521800 2.160839 0.000000 10 H 2.522857 2.132586 3.043775 1.092832 0.000000 11 H 2.784823 2.126745 2.556447 1.090236 1.752014 12 C 4.160818 2.540892 2.713378 1.521864 2.160895 13 H 4.667710 2.812990 2.543505 2.166392 3.070799 14 H 4.515419 2.805358 3.018720 2.167606 2.523684 15 H 4.787122 3.483010 3.733713 2.163169 2.494817 16 O 2.052492 2.364472 2.546395 2.927961 3.441646 17 O 2.410435 3.526370 3.832401 3.938098 4.216087 18 O 2.777689 1.422498 2.053269 2.351069 2.518594 19 O 3.695936 2.326147 2.373976 3.579185 3.919975 20 H 4.474169 2.815108 2.697567 3.822651 4.220133 11 12 13 14 15 11 H 0.000000 12 C 2.156577 0.000000 13 H 2.505902 1.091179 0.000000 14 H 3.067293 1.089399 1.766641 0.000000 15 H 2.500167 1.089174 1.761053 1.761122 0.000000 16 O 2.489853 4.216659 4.258928 4.879874 4.878923 17 O 3.366270 5.322471 5.446987 6.016007 5.857057 18 O 3.283381 2.960311 3.422677 2.671738 3.912852 19 O 4.408249 3.980806 4.142717 3.589019 5.023705 20 H 4.726127 3.844918 3.931440 3.269432 4.873094 16 17 18 19 20 16 O 0.000000 17 O 1.299913 0.000000 18 O 3.638803 4.680956 0.000000 19 O 4.228340 5.292587 1.425495 0.000000 20 H 4.909345 6.055879 1.865156 0.962590 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 1.032754 2.272685 0.651599 2 6 0 1.544091 1.530903 0.042478 3 1 0 1.431319 1.808606 -1.004631 4 1 0 2.601042 1.527772 0.303050 5 6 0 0.962919 0.160909 0.303537 6 1 0 1.093591 -0.124520 1.348377 7 6 0 -0.501240 -0.029556 -0.105233 8 1 0 -0.586757 0.063012 -1.191670 9 6 0 -1.059099 -1.367776 0.357189 10 1 0 -1.104024 -1.359493 1.449065 11 1 0 -0.344731 -2.142602 0.078019 12 6 0 -2.428907 -1.680391 -0.227591 13 1 0 -2.385504 -1.730946 -1.316733 14 1 0 -3.157317 -0.919151 0.049398 15 1 0 -2.794198 -2.640307 0.134934 16 8 0 1.692303 -0.826278 -0.485144 17 8 0 2.855893 -1.100981 0.025120 18 8 0 -1.317518 0.964545 0.502183 19 8 0 -1.314914 2.140616 -0.303351 20 1 0 -2.218871 2.137197 -0.634152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9793728 1.1914532 0.7945674 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 501.2132666148 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 = 501.2015392432 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000009 0.000072 Ang= 0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861068258 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002950 0.000001289 -0.000001313 2 6 0.000000843 -0.000005492 0.000000178 3 1 0.000000742 0.000001909 0.000002228 4 1 -0.000001304 0.000000175 -0.000000495 5 6 -0.000003922 0.000002927 0.000008544 6 1 0.000003854 -0.000001579 -0.000008611 7 6 -0.000001151 -0.000004091 0.000008233 8 1 0.000001438 -0.000001714 0.000002286 9 6 -0.000001396 0.000001357 0.000007145 10 1 -0.000000463 0.000000855 -0.000004306 11 1 -0.000000881 -0.000002431 -0.000001049 12 6 -0.000001330 0.000000543 -0.000002636 13 1 -0.000000432 0.000001023 0.000003292 14 1 0.000003361 0.000003312 -0.000000409 15 1 -0.000001277 -0.000000262 -0.000001259 16 8 -0.000031562 -0.000007973 -0.000020892 17 8 0.000026569 0.000005649 0.000017695 18 8 0.000004268 0.000000396 -0.000013402 19 8 -0.000006187 0.000004614 0.000004336 20 1 0.000005880 -0.000000505 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031562 RMS 0.000007445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031868 RMS 0.000004339 Search for a local minimum. Step number 8 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -5.56D-08 DEPred=-4.57D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.65D-03 DXMaxT set to 4.15D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.00316 0.00338 0.00381 0.00519 Eigenvalues --- 0.00630 0.01505 0.03503 0.03728 0.04202 Eigenvalues --- 0.04811 0.05106 0.05336 0.05487 0.05542 Eigenvalues --- 0.05727 0.05869 0.07845 0.07957 0.08478 Eigenvalues --- 0.12259 0.15822 0.15962 0.15995 0.16001 Eigenvalues --- 0.16051 0.16101 0.16334 0.17318 0.18054 Eigenvalues --- 0.19517 0.22232 0.23636 0.25961 0.28130 Eigenvalues --- 0.29610 0.30230 0.31622 0.32339 0.33857 Eigenvalues --- 0.33971 0.34008 0.34082 0.34121 0.34250 Eigenvalues --- 0.34275 0.34293 0.34634 0.35126 0.37055 Eigenvalues --- 0.37516 0.44403 0.52154 0.61554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.31791356D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19979 -0.17790 -0.01107 -0.00888 -0.00193 Iteration 1 RMS(Cart)= 0.00023188 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05515 0.00000 -0.00001 0.00001 0.00000 2.05515 R2 2.05822 0.00000 0.00000 0.00001 0.00000 2.05822 R3 2.05716 0.00000 -0.00001 0.00001 -0.00001 2.05715 R4 2.85517 0.00000 0.00000 -0.00001 -0.00001 2.85516 R5 2.06165 0.00001 0.00000 0.00003 0.00003 2.06168 R6 2.89513 0.00000 0.00000 0.00001 0.00001 2.89514 R7 2.75703 0.00000 -0.00004 0.00001 -0.00003 2.75700 R8 2.06684 0.00000 -0.00001 0.00001 0.00000 2.06684 R9 2.87578 0.00000 -0.00001 -0.00002 -0.00002 2.87576 R10 2.68813 0.00001 0.00001 0.00002 0.00003 2.68816 R11 2.06515 0.00000 -0.00001 0.00001 0.00001 2.06516 R12 2.06025 0.00000 -0.00001 0.00001 0.00000 2.06025 R13 2.87591 0.00000 0.00000 -0.00001 0.00000 2.87590 R14 2.06203 0.00000 -0.00001 0.00001 0.00000 2.06203 R15 2.05867 0.00000 -0.00001 0.00001 0.00001 2.05867 R16 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R17 2.45648 -0.00003 0.00002 -0.00006 -0.00004 2.45644 R18 2.69380 0.00001 0.00000 0.00000 0.00001 2.69380 R19 1.81903 0.00001 -0.00002 0.00001 0.00000 1.81903 A1 1.89218 0.00000 0.00000 -0.00001 -0.00001 1.89217 A2 1.90118 0.00000 0.00000 0.00001 0.00001 1.90119 A3 1.91860 0.00000 -0.00002 -0.00002 -0.00004 1.91856 A4 1.90857 0.00000 0.00001 0.00001 0.00001 1.90858 A5 1.93636 0.00000 0.00000 0.00001 0.00001 1.93637 A6 1.90658 0.00000 0.00001 0.00001 0.00002 1.90659 A7 1.93546 0.00000 0.00000 0.00000 0.00000 1.93546 A8 2.01999 -0.00001 -0.00003 -0.00004 -0.00007 2.01992 A9 1.90480 0.00000 0.00006 0.00002 0.00008 1.90489 A10 1.91503 0.00000 -0.00003 -0.00004 -0.00007 1.91496 A11 1.85543 0.00000 0.00002 0.00002 0.00004 1.85548 A12 1.82289 0.00000 -0.00002 0.00005 0.00003 1.82292 A13 1.90630 0.00000 0.00000 0.00004 0.00004 1.90634 A14 1.95906 0.00000 0.00002 0.00000 0.00003 1.95909 A15 1.92580 0.00000 -0.00003 -0.00004 -0.00007 1.92574 A16 1.92581 0.00000 0.00001 -0.00001 0.00000 1.92581 A17 1.89668 0.00000 -0.00001 0.00002 0.00001 1.89670 A18 1.84879 0.00000 0.00001 -0.00003 -0.00002 1.84877 A19 1.88810 0.00000 0.00001 -0.00001 -0.00001 1.88809 A20 1.88279 0.00000 0.00000 0.00003 0.00003 1.88282 A21 1.97559 -0.00001 0.00000 -0.00003 -0.00002 1.97556 A22 1.86310 0.00000 0.00000 0.00000 0.00000 1.86310 A23 1.92674 0.00000 0.00000 0.00000 -0.00001 1.92673 A24 1.92345 0.00000 0.00000 0.00002 0.00001 1.92347 A25 1.93612 0.00000 0.00000 -0.00001 -0.00001 1.93611 A26 1.93970 0.00000 0.00000 0.00001 0.00001 1.93971 A27 1.93373 0.00000 0.00000 -0.00001 -0.00001 1.93371 A28 1.88889 0.00000 0.00000 -0.00001 0.00000 1.88888 A29 1.88045 0.00000 0.00000 0.00001 0.00001 1.88046 A30 1.88280 0.00000 0.00000 0.00001 0.00001 1.88281 A31 1.95875 0.00001 -0.00002 0.00008 0.00005 1.95881 A32 1.91157 0.00000 0.00001 -0.00003 -0.00002 1.91155 A33 1.76150 0.00000 0.00000 -0.00004 -0.00003 1.76147 D1 -1.06805 0.00000 0.00014 0.00001 0.00015 -1.06790 D2 1.12766 0.00000 0.00008 -0.00008 0.00000 1.12766 D3 -3.10631 0.00000 0.00008 -0.00003 0.00005 -3.10626 D4 3.12242 0.00000 0.00015 0.00003 0.00018 3.12261 D5 -0.96505 0.00000 0.00009 -0.00006 0.00003 -0.96502 D6 1.08416 0.00000 0.00009 -0.00001 0.00008 1.08424 D7 1.01713 0.00000 0.00014 0.00001 0.00015 1.01728 D8 -3.07034 0.00000 0.00008 -0.00008 0.00000 -3.07035 D9 -1.02113 0.00000 0.00008 -0.00003 0.00005 -1.02108 D10 1.13213 0.00000 -0.00009 -0.00012 -0.00021 1.13192 D11 -3.00940 0.00000 -0.00006 -0.00010 -0.00016 -3.00956 D12 -0.95175 0.00000 -0.00006 -0.00016 -0.00021 -0.95196 D13 -2.94498 0.00000 -0.00013 -0.00019 -0.00032 -2.94531 D14 -0.80333 0.00000 -0.00010 -0.00017 -0.00028 -0.80360 D15 1.25433 0.00000 -0.00010 -0.00023 -0.00033 1.25400 D16 -0.96225 0.00000 -0.00013 -0.00016 -0.00029 -0.96254 D17 1.17941 0.00000 -0.00010 -0.00014 -0.00024 1.17917 D18 -3.04612 0.00000 -0.00010 -0.00019 -0.00029 -3.04641 D19 1.32960 0.00000 -0.00041 -0.00038 -0.00080 1.32880 D20 -0.75886 0.00000 -0.00046 -0.00040 -0.00086 -0.75972 D21 -2.78354 0.00000 -0.00043 -0.00039 -0.00082 -2.78436 D22 1.16596 0.00000 -0.00005 -0.00014 -0.00019 1.16577 D23 -0.84337 0.00000 -0.00005 -0.00014 -0.00019 -0.84356 D24 -2.97632 0.00000 -0.00004 -0.00017 -0.00022 -2.97653 D25 -2.98664 0.00000 -0.00002 -0.00009 -0.00011 -2.98675 D26 1.28722 0.00000 -0.00002 -0.00010 -0.00012 1.28710 D27 -0.84572 0.00000 -0.00002 -0.00012 -0.00014 -0.84587 D28 -0.93687 0.00000 -0.00003 -0.00008 -0.00011 -0.93697 D29 -2.94619 0.00000 -0.00003 -0.00009 -0.00011 -2.94630 D30 1.20405 0.00000 -0.00002 -0.00011 -0.00014 1.20391 D31 1.49183 0.00000 0.00006 0.00015 0.00021 1.49203 D32 -0.59786 0.00000 0.00008 0.00011 0.00018 -0.59768 D33 -2.66704 0.00000 0.00007 0.00012 0.00019 -2.66686 D34 1.06250 0.00000 -0.00003 0.00001 -0.00003 1.06248 D35 -1.03985 0.00000 -0.00004 0.00001 -0.00002 -1.03987 D36 -3.13292 0.00000 -0.00004 0.00001 -0.00003 -3.13295 D37 -3.10137 0.00000 -0.00003 -0.00003 -0.00006 -3.10143 D38 1.07947 0.00000 -0.00003 -0.00003 -0.00006 1.07941 D39 -1.01360 0.00000 -0.00003 -0.00003 -0.00006 -1.01367 D40 -1.04759 0.00000 -0.00003 -0.00003 -0.00006 -1.04765 D41 3.13325 0.00000 -0.00003 -0.00002 -0.00006 3.13319 D42 1.04018 0.00000 -0.00004 -0.00003 -0.00006 1.04011 D43 1.93115 0.00000 0.00007 0.00016 0.00023 1.93138 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-7.477518D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5109 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.532 -DE/DX = 0.0 ! ! R7 R(5,16) 1.459 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5218 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4225 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5219 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2999 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4255 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4137 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9296 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9278 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.3529 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9454 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2388 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8936 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.7369 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.1373 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.723 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.3086 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.4438 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2227 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2461 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.3405 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3408 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.6719 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.9281 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.18 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.8759 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1929 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.748 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3939 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2057 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9314 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1365 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7944 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2253 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.742 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8765 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.2284 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.5249 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.9266 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.195 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.6099 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.9786 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.9017 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.2934 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.118 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.2774 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.9177 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.5062 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 64.866 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -172.4262 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -54.5312 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.735 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -46.0272 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 71.8678 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -55.1326 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 67.5752 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -174.5298 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 76.1804 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -43.4795 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -159.4851 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 66.8043 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.3214 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.5303 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -171.1218 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 73.7525 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.4564 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.6785 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.8042 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 68.987 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 85.4755 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -34.2551 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -152.8104 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.877 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.5788 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.5029 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.6952 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8489 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.0751 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.0224 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.5218 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5977 -DE/DX = 0.0 ! ! D43 D(7,18,19,20) 110.6468 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.023435 2.276364 -0.660598 2 6 0 -1.534614 1.541069 -0.043531 3 1 0 -1.414338 1.825196 1.001017 4 1 0 -2.593094 1.541187 -0.297838 5 6 0 -0.961409 0.166645 -0.298856 6 1 0 -1.099607 -0.125109 -1.340978 7 6 0 0.504241 -0.027996 0.102535 8 1 0 0.596630 0.071392 1.187806 9 6 0 1.053087 -1.371877 -0.354220 10 1 0 1.091576 -1.371070 -1.446373 11 1 0 0.336773 -2.141454 -0.065672 12 6 0 2.424862 -1.687049 0.224546 13 1 0 2.387681 -1.730153 1.314239 14 1 0 3.155167 -0.931110 -0.061812 15 1 0 2.783506 -2.651067 -0.133707 16 8 0 -1.690711 -0.811826 0.500690 17 8 0 -2.858577 -1.084428 -0.000857 18 8 0 1.321541 0.958183 -0.516311 19 8 0 1.329210 2.139586 0.281350 20 1 0 2.235087 2.134107 0.606830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087536 0.000000 3 H 1.765594 1.089163 0.000000 4 H 1.770850 1.088601 1.776837 0.000000 5 C 2.141406 1.510892 2.155367 2.133486 0.000000 6 H 2.497156 2.156095 3.063933 2.468843 1.090979 7 C 2.868143 2.576864 2.814700 3.495156 1.532035 8 H 3.301986 2.866765 2.674829 3.813367 2.155626 9 C 4.208976 3.908706 4.259828 4.667308 2.535412 10 H 4.288879 4.164780 4.741882 4.834994 2.810002 11 H 4.660603 4.130805 4.465258 4.711673 2.658378 12 C 5.327559 5.115668 5.261011 5.989514 3.895763 13 H 5.620309 5.284774 5.214784 6.173214 4.173287 14 H 5.301618 5.301514 5.441251 6.261826 4.267020 15 H 6.248999 6.018995 6.240708 6.819806 4.689474 16 O 3.366120 2.420053 2.698257 2.643598 1.458958 17 O 3.885606 2.940737 3.399337 2.655661 2.291994 18 O 2.693944 2.953117 3.246388 3.963836 2.426043 19 O 2.537896 2.943681 2.853738 4.009739 3.078323 20 H 3.499225 3.871086 3.683628 4.947859 3.861186 6 7 8 9 10 6 H 0.000000 7 C 2.159974 0.000000 8 H 3.051324 1.093722 0.000000 9 C 2.676232 1.521800 2.160839 0.000000 10 H 2.522857 2.132586 3.043775 1.092832 0.000000 11 H 2.784823 2.126745 2.556447 1.090236 1.752014 12 C 4.160818 2.540892 2.713378 1.521864 2.160895 13 H 4.667710 2.812990 2.543505 2.166392 3.070799 14 H 4.515419 2.805358 3.018720 2.167606 2.523684 15 H 4.787122 3.483010 3.733713 2.163169 2.494817 16 O 2.052492 2.364472 2.546395 2.927961 3.441646 17 O 2.410435 3.526370 3.832401 3.938098 4.216087 18 O 2.777689 1.422498 2.053269 2.351069 2.518594 19 O 3.695936 2.326147 2.373976 3.579185 3.919975 20 H 4.474169 2.815108 2.697567 3.822651 4.220133 11 12 13 14 15 11 H 0.000000 12 C 2.156577 0.000000 13 H 2.505902 1.091179 0.000000 14 H 3.067293 1.089399 1.766641 0.000000 15 H 2.500167 1.089174 1.761053 1.761122 0.000000 16 O 2.489853 4.216659 4.258928 4.879874 4.878923 17 O 3.366270 5.322471 5.446987 6.016007 5.857057 18 O 3.283381 2.960311 3.422677 2.671738 3.912852 19 O 4.408249 3.980806 4.142717 3.589019 5.023705 20 H 4.726127 3.844918 3.931440 3.269432 4.873094 16 17 18 19 20 16 O 0.000000 17 O 1.299913 0.000000 18 O 3.638803 4.680956 0.000000 19 O 4.228340 5.292587 1.425495 0.000000 20 H 4.909345 6.055879 1.865156 0.962590 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 1.032754 2.272685 0.651599 2 6 0 1.544091 1.530903 0.042478 3 1 0 1.431319 1.808606 -1.004631 4 1 0 2.601042 1.527772 0.303050 5 6 0 0.962919 0.160909 0.303537 6 1 0 1.093591 -0.124520 1.348377 7 6 0 -0.501240 -0.029556 -0.105233 8 1 0 -0.586757 0.063012 -1.191670 9 6 0 -1.059099 -1.367776 0.357189 10 1 0 -1.104024 -1.359493 1.449065 11 1 0 -0.344731 -2.142602 0.078019 12 6 0 -2.428907 -1.680391 -0.227591 13 1 0 -2.385504 -1.730946 -1.316733 14 1 0 -3.157317 -0.919151 0.049398 15 1 0 -2.794198 -2.640307 0.134934 16 8 0 1.692303 -0.826278 -0.485144 17 8 0 2.855893 -1.100981 0.025120 18 8 0 -1.317518 0.964545 0.502183 19 8 0 -1.314914 2.140616 -0.303351 20 1 0 -2.218871 2.137197 -0.634152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9793728 1.1914532 0.7945674 ********************************************************************** 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 -- -19.37388 -19.32827 -19.32416 -19.32244 -10.35733 Alpha occ. eigenvalues -- -10.35647 -10.29736 -10.28323 -10.28270 -1.30906 Alpha occ. eigenvalues -- -1.25118 -1.04123 -0.98987 -0.88860 -0.85613 Alpha occ. eigenvalues -- -0.79155 -0.71504 -0.69823 -0.65285 -0.62945 Alpha occ. eigenvalues -- -0.59991 -0.59225 -0.57203 -0.54635 -0.53271 Alpha occ. eigenvalues -- -0.52650 -0.50562 -0.48580 -0.48147 -0.45617 Alpha occ. eigenvalues -- -0.44886 -0.44122 -0.43025 -0.40271 -0.37731 Alpha occ. eigenvalues -- -0.36513 -0.35956 Alpha virt. eigenvalues -- 0.02654 0.03401 0.03853 0.04254 0.05354 Alpha virt. eigenvalues -- 0.05495 0.05870 0.06331 0.06998 0.07796 Alpha virt. eigenvalues -- 0.08031 0.09264 0.09849 0.10590 0.11116 Alpha virt. eigenvalues -- 0.11671 0.11796 0.12742 0.13021 0.13359 Alpha virt. eigenvalues -- 0.13585 0.13951 0.14380 0.14684 0.15352 Alpha virt. eigenvalues -- 0.15864 0.16469 0.16810 0.17435 0.17531 Alpha virt. eigenvalues -- 0.18526 0.18840 0.19891 0.20114 0.20337 Alpha virt. eigenvalues -- 0.20710 0.21644 0.21972 0.22650 0.23061 Alpha virt. eigenvalues -- 0.23784 0.24079 0.24311 0.24892 0.25348 Alpha virt. eigenvalues -- 0.25532 0.25827 0.26521 0.27454 0.28230 Alpha virt. eigenvalues -- 0.28409 0.29374 0.29800 0.30330 0.30802 Alpha virt. eigenvalues -- 0.30835 0.32062 0.32379 0.32892 0.33544 Alpha virt. eigenvalues -- 0.33923 0.34128 0.34649 0.35375 0.36015 Alpha virt. eigenvalues -- 0.36116 0.36504 0.36978 0.37729 0.37976 Alpha virt. eigenvalues -- 0.38138 0.38800 0.39174 0.39858 0.40460 Alpha virt. eigenvalues -- 0.40690 0.41164 0.41801 0.41941 0.42513 Alpha virt. eigenvalues -- 0.42878 0.43181 0.43326 0.43789 0.44397 Alpha virt. eigenvalues -- 0.44991 0.45442 0.45935 0.46286 0.46867 Alpha virt. eigenvalues -- 0.47051 0.48086 0.48503 0.49131 0.50114 Alpha virt. eigenvalues -- 0.50382 0.50446 0.51687 0.52307 0.52728 Alpha virt. eigenvalues -- 0.53047 0.53958 0.54385 0.55041 0.55594 Alpha virt. eigenvalues -- 0.56218 0.56670 0.57042 0.57408 0.58045 Alpha virt. eigenvalues -- 0.59051 0.59809 0.59968 0.60263 0.61225 Alpha virt. eigenvalues -- 0.61433 0.63136 0.63232 0.63435 0.64725 Alpha virt. eigenvalues -- 0.65820 0.66386 0.67199 0.68139 0.69649 Alpha virt. eigenvalues -- 0.70488 0.71372 0.72038 0.72852 0.73526 Alpha virt. eigenvalues -- 0.73756 0.74679 0.75031 0.75647 0.75940 Alpha virt. eigenvalues -- 0.76622 0.77470 0.78453 0.78652 0.79148 Alpha virt. eigenvalues -- 0.80743 0.80865 0.81654 0.81976 0.82469 Alpha virt. eigenvalues -- 0.82836 0.83819 0.84243 0.84964 0.86246 Alpha virt. eigenvalues -- 0.86316 0.87076 0.87499 0.88289 0.88901 Alpha virt. eigenvalues -- 0.89633 0.89976 0.90700 0.92000 0.92116 Alpha virt. eigenvalues -- 0.92658 0.93075 0.94091 0.94204 0.94609 Alpha virt. eigenvalues -- 0.95225 0.95568 0.96507 0.97039 0.97311 Alpha virt. eigenvalues -- 0.98114 0.98512 0.99375 1.00079 1.00637 Alpha virt. eigenvalues -- 1.01542 1.02663 1.03338 1.04217 1.04407 Alpha virt. eigenvalues -- 1.04910 1.05668 1.05869 1.06186 1.06991 Alpha virt. eigenvalues -- 1.08065 1.08667 1.09286 1.09489 1.10333 Alpha virt. eigenvalues -- 1.10626 1.11740 1.12783 1.13460 1.14231 Alpha virt. eigenvalues -- 1.15653 1.15795 1.16575 1.17474 1.18214 Alpha virt. eigenvalues -- 1.18503 1.19150 1.20297 1.20842 1.21691 Alpha virt. eigenvalues -- 1.21736 1.22908 1.23780 1.24744 1.25087 Alpha virt. eigenvalues -- 1.25804 1.26650 1.28248 1.29012 1.30432 Alpha virt. eigenvalues -- 1.30766 1.32297 1.33056 1.33610 1.34613 Alpha virt. eigenvalues -- 1.35624 1.35842 1.36792 1.37246 1.38090 Alpha virt. eigenvalues -- 1.38721 1.39446 1.40559 1.41056 1.41435 Alpha virt. eigenvalues -- 1.41930 1.43106 1.43804 1.44326 1.45516 Alpha virt. eigenvalues -- 1.46723 1.47537 1.48786 1.49072 1.50378 Alpha virt. eigenvalues -- 1.50841 1.51501 1.52016 1.53155 1.53514 Alpha virt. eigenvalues -- 1.54311 1.55342 1.55947 1.56550 1.57348 Alpha virt. eigenvalues -- 1.57724 1.58523 1.58799 1.59840 1.60781 Alpha virt. eigenvalues -- 1.62417 1.62513 1.62730 1.63222 1.64263 Alpha virt. eigenvalues -- 1.64586 1.65102 1.66933 1.67745 1.68390 Alpha virt. eigenvalues -- 1.68901 1.69424 1.70211 1.71543 1.72091 Alpha virt. eigenvalues -- 1.73060 1.74349 1.74666 1.75180 1.76258 Alpha virt. eigenvalues -- 1.77228 1.78140 1.78543 1.79507 1.80348 Alpha virt. eigenvalues -- 1.81779 1.82912 1.83216 1.84617 1.85553 Alpha virt. eigenvalues -- 1.85836 1.86606 1.87222 1.88293 1.88984 Alpha virt. eigenvalues -- 1.89399 1.90708 1.91386 1.92740 1.94567 Alpha virt. eigenvalues -- 1.94710 1.96088 1.97454 1.99494 2.00347 Alpha virt. eigenvalues -- 2.01770 2.01921 2.02609 2.04536 2.05607 Alpha virt. eigenvalues -- 2.06636 2.07448 2.08779 2.09642 2.10126 Alpha virt. eigenvalues -- 2.10935 2.12297 2.13473 2.13811 2.14749 Alpha virt. eigenvalues -- 2.15681 2.16298 2.16968 2.17262 2.19046 Alpha virt. eigenvalues -- 2.19576 2.20108 2.21823 2.22789 2.23382 Alpha virt. eigenvalues -- 2.23891 2.25017 2.27179 2.28158 2.28588 Alpha virt. eigenvalues -- 2.29474 2.31948 2.32077 2.34684 2.35823 Alpha virt. eigenvalues -- 2.36284 2.38803 2.39678 2.41409 2.41907 Alpha virt. eigenvalues -- 2.42607 2.43771 2.45327 2.46562 2.47769 Alpha virt. eigenvalues -- 2.49974 2.51326 2.53262 2.55127 2.55404 Alpha virt. eigenvalues -- 2.55891 2.57936 2.59839 2.62937 2.64297 Alpha virt. eigenvalues -- 2.65447 2.66785 2.68214 2.69451 2.71244 Alpha virt. eigenvalues -- 2.73644 2.73997 2.75611 2.78433 2.80342 Alpha virt. eigenvalues -- 2.81371 2.83424 2.85650 2.87502 2.89211 Alpha virt. eigenvalues -- 2.90980 2.92991 2.94007 2.96356 3.00336 Alpha virt. eigenvalues -- 3.01865 3.04946 3.05309 3.07995 3.11279 Alpha virt. eigenvalues -- 3.12160 3.15502 3.16759 3.17693 3.22498 Alpha virt. eigenvalues -- 3.22619 3.23286 3.24715 3.25819 3.26932 Alpha virt. eigenvalues -- 3.28720 3.31546 3.32714 3.34036 3.35079 Alpha virt. eigenvalues -- 3.37341 3.38691 3.39791 3.40065 3.44144 Alpha virt. eigenvalues -- 3.44591 3.45432 3.45924 3.47210 3.48053 Alpha virt. eigenvalues -- 3.49752 3.50443 3.51416 3.53863 3.54804 Alpha virt. eigenvalues -- 3.55509 3.56793 3.58410 3.59726 3.59945 Alpha virt. eigenvalues -- 3.61610 3.62549 3.64749 3.65592 3.66109 Alpha virt. eigenvalues -- 3.68878 3.69250 3.70833 3.72459 3.73837 Alpha virt. eigenvalues -- 3.74433 3.75204 3.75746 3.77515 3.79650 Alpha virt. eigenvalues -- 3.80850 3.81459 3.83131 3.84209 3.87065 Alpha virt. eigenvalues -- 3.87950 3.90338 3.90766 3.92052 3.95336 Alpha virt. eigenvalues -- 3.96162 3.97129 3.97842 3.99533 4.02507 Alpha virt. eigenvalues -- 4.04359 4.04882 4.05586 4.05995 4.07136 Alpha virt. eigenvalues -- 4.07438 4.08944 4.10226 4.10976 4.12146 Alpha virt. eigenvalues -- 4.13931 4.15266 4.17601 4.18220 4.20526 Alpha virt. eigenvalues -- 4.22660 4.23888 4.24454 4.26332 4.26673 Alpha virt. eigenvalues -- 4.30161 4.30852 4.33228 4.34393 4.34833 Alpha virt. eigenvalues -- 4.36407 4.37520 4.39811 4.40430 4.41348 Alpha virt. eigenvalues -- 4.43144 4.45855 4.46172 4.47141 4.48955 Alpha virt. eigenvalues -- 4.51768 4.52931 4.54092 4.54737 4.56134 Alpha virt. eigenvalues -- 4.58494 4.59719 4.60470 4.61637 4.62789 Alpha virt. eigenvalues -- 4.63210 4.64054 4.66333 4.68625 4.70651 Alpha virt. eigenvalues -- 4.71214 4.73105 4.76133 4.77179 4.79789 Alpha virt. eigenvalues -- 4.81206 4.83726 4.85831 4.86926 4.89206 Alpha virt. eigenvalues -- 4.91548 4.92828 4.95223 4.96608 4.96937 Alpha virt. eigenvalues -- 4.99127 4.99779 5.01424 5.03095 5.03868 Alpha virt. eigenvalues -- 5.05964 5.07675 5.08000 5.08390 5.11990 Alpha virt. eigenvalues -- 5.14088 5.15256 5.16941 5.18606 5.19809 Alpha virt. eigenvalues -- 5.20406 5.21809 5.23067 5.24319 5.26541 Alpha virt. eigenvalues -- 5.27701 5.29188 5.31277 5.33979 5.35683 Alpha virt. eigenvalues -- 5.39797 5.41260 5.44047 5.47234 5.48119 Alpha virt. eigenvalues -- 5.52143 5.53866 5.54867 5.56113 5.58406 Alpha virt. eigenvalues -- 5.63026 5.63575 5.67007 5.68683 5.71626 Alpha virt. eigenvalues -- 5.77193 5.77697 5.80625 5.85200 5.88215 Alpha virt. eigenvalues -- 5.90720 5.91774 5.95060 5.97401 5.99442 Alpha virt. eigenvalues -- 5.99755 6.03724 6.05324 6.08042 6.12596 Alpha virt. eigenvalues -- 6.18740 6.21293 6.21956 6.24603 6.25461 Alpha virt. eigenvalues -- 6.28509 6.32565 6.36220 6.39021 6.42220 Alpha virt. eigenvalues -- 6.44374 6.47738 6.49527 6.50057 6.53837 Alpha virt. eigenvalues -- 6.56646 6.57561 6.61042 6.63803 6.65452 Alpha virt. eigenvalues -- 6.66101 6.68822 6.70422 6.72273 6.76848 Alpha virt. eigenvalues -- 6.77846 6.77883 6.82689 6.88473 6.92048 Alpha virt. eigenvalues -- 6.92805 6.98707 6.99291 7.00579 7.03244 Alpha virt. eigenvalues -- 7.04602 7.10196 7.12849 7.16576 7.18907 Alpha virt. eigenvalues -- 7.19943 7.24616 7.26156 7.29409 7.34323 Alpha virt. eigenvalues -- 7.40291 7.47041 7.52497 7.62914 7.72412 Alpha virt. eigenvalues -- 7.82642 7.83942 7.96417 8.23179 8.32444 Alpha virt. eigenvalues -- 8.34634 13.46227 15.19201 15.36828 15.69694 Alpha virt. eigenvalues -- 17.28248 17.56570 17.78984 18.13166 19.09696 Beta occ. eigenvalues -- -19.36496 -19.32829 -19.32416 -19.30561 -10.35732 Beta occ. eigenvalues -- -10.35679 -10.29733 -10.28323 -10.28244 -1.28070 Beta occ. eigenvalues -- -1.25115 -1.04018 -0.96344 -0.88617 -0.84349 Beta occ. eigenvalues -- -0.78971 -0.71095 -0.69609 -0.65191 -0.61804 Beta occ. eigenvalues -- -0.58351 -0.57572 -0.55520 -0.53674 -0.53110 Beta occ. eigenvalues -- -0.51799 -0.49448 -0.48548 -0.46805 -0.44948 Beta occ. eigenvalues -- -0.44852 -0.43640 -0.42472 -0.40190 -0.37114 Beta occ. eigenvalues -- -0.34696 Beta virt. eigenvalues -- -0.03151 0.02655 0.03417 0.03904 0.04276 Beta virt. eigenvalues -- 0.05426 0.05508 0.05880 0.06394 0.06997 Beta virt. eigenvalues -- 0.07880 0.08054 0.09285 0.09873 0.10656 Beta virt. eigenvalues -- 0.11152 0.11694 0.11964 0.12801 0.13079 Beta virt. eigenvalues -- 0.13401 0.13682 0.13988 0.14424 0.14733 Beta virt. eigenvalues -- 0.15460 0.15891 0.16506 0.16993 0.17518 Beta virt. eigenvalues -- 0.17622 0.18569 0.18986 0.19918 0.20168 Beta virt. eigenvalues -- 0.20387 0.20820 0.21735 0.22539 0.22791 Beta virt. eigenvalues -- 0.23175 0.23814 0.24159 0.24406 0.24998 Beta virt. eigenvalues -- 0.25421 0.25822 0.25987 0.26558 0.27560 Beta virt. eigenvalues -- 0.28392 0.28481 0.29505 0.29891 0.30370 Beta virt. eigenvalues -- 0.30887 0.31018 0.32117 0.32421 0.33157 Beta virt. eigenvalues -- 0.33582 0.33942 0.34209 0.34659 0.35432 Beta virt. eigenvalues -- 0.36088 0.36167 0.36568 0.37003 0.37761 Beta virt. eigenvalues -- 0.38029 0.38170 0.38814 0.39251 0.39898 Beta virt. eigenvalues -- 0.40466 0.40726 0.41204 0.41825 0.41956 Beta virt. eigenvalues -- 0.42582 0.42901 0.43215 0.43331 0.43839 Beta virt. eigenvalues -- 0.44436 0.45009 0.45507 0.45952 0.46316 Beta virt. eigenvalues -- 0.46895 0.47073 0.48132 0.48585 0.49154 Beta virt. eigenvalues -- 0.50168 0.50410 0.50473 0.51708 0.52366 Beta virt. eigenvalues -- 0.52780 0.53075 0.53995 0.54410 0.55063 Beta virt. eigenvalues -- 0.55613 0.56254 0.56700 0.57079 0.57451 Beta virt. eigenvalues -- 0.58079 0.59092 0.59841 0.59998 0.60361 Beta virt. eigenvalues -- 0.61298 0.61477 0.63185 0.63401 0.63487 Beta virt. eigenvalues -- 0.64772 0.65877 0.66426 0.67246 0.68316 Beta virt. eigenvalues -- 0.69691 0.70533 0.71546 0.72080 0.72977 Beta virt. eigenvalues -- 0.73594 0.73797 0.74707 0.75098 0.75716 Beta virt. eigenvalues -- 0.75979 0.76768 0.77681 0.78535 0.78800 Beta virt. eigenvalues -- 0.79209 0.80852 0.80919 0.81822 0.82031 Beta virt. eigenvalues -- 0.82615 0.82967 0.83883 0.84447 0.85054 Beta virt. eigenvalues -- 0.86298 0.86403 0.87174 0.87556 0.88408 Beta virt. eigenvalues -- 0.88998 0.89691 0.90006 0.90748 0.92079 Beta virt. eigenvalues -- 0.92236 0.92727 0.93204 0.94164 0.94279 Beta virt. eigenvalues -- 0.94728 0.95280 0.95639 0.96563 0.97169 Beta virt. eigenvalues -- 0.97449 0.98184 0.98551 0.99445 1.00171 Beta virt. eigenvalues -- 1.00688 1.01570 1.02727 1.03426 1.04244 Beta virt. eigenvalues -- 1.04456 1.04939 1.05758 1.05889 1.06251 Beta virt. eigenvalues -- 1.07105 1.08192 1.08787 1.09320 1.09520 Beta virt. eigenvalues -- 1.10440 1.10651 1.11804 1.12850 1.13492 Beta virt. eigenvalues -- 1.14243 1.15699 1.15971 1.16606 1.17568 Beta virt. eigenvalues -- 1.18285 1.18549 1.19241 1.20341 1.20887 Beta virt. eigenvalues -- 1.21723 1.21804 1.22932 1.23856 1.24780 Beta virt. eigenvalues -- 1.25125 1.25837 1.26667 1.28290 1.29042 Beta virt. eigenvalues -- 1.30464 1.30784 1.32342 1.33119 1.33683 Beta virt. eigenvalues -- 1.34638 1.35658 1.35951 1.37036 1.37273 Beta virt. eigenvalues -- 1.38206 1.38808 1.39489 1.40664 1.41144 Beta virt. eigenvalues -- 1.41669 1.42023 1.43151 1.44003 1.44600 Beta virt. eigenvalues -- 1.45558 1.46766 1.47714 1.48969 1.49114 Beta virt. eigenvalues -- 1.50439 1.50875 1.51571 1.52181 1.53192 Beta virt. eigenvalues -- 1.53544 1.54364 1.55357 1.55996 1.56735 Beta virt. eigenvalues -- 1.57410 1.57783 1.58586 1.58864 1.59911 Beta virt. eigenvalues -- 1.60816 1.62447 1.62550 1.62825 1.63287 Beta virt. eigenvalues -- 1.64313 1.64666 1.65234 1.66992 1.67842 Beta virt. eigenvalues -- 1.68444 1.68964 1.69489 1.70264 1.71641 Beta virt. eigenvalues -- 1.72156 1.73165 1.74430 1.74736 1.75292 Beta virt. eigenvalues -- 1.76291 1.77317 1.78249 1.78633 1.79548 Beta virt. eigenvalues -- 1.80436 1.81833 1.82999 1.83357 1.84699 Beta virt. eigenvalues -- 1.85605 1.85913 1.86713 1.87343 1.88356 Beta virt. eigenvalues -- 1.89058 1.89511 1.90806 1.91486 1.92826 Beta virt. eigenvalues -- 1.94669 1.94749 1.96149 1.97562 1.99702 Beta virt. eigenvalues -- 2.00520 2.01908 2.02247 2.02694 2.04644 Beta virt. eigenvalues -- 2.05904 2.06914 2.07748 2.09161 2.09759 Beta virt. eigenvalues -- 2.10231 2.11432 2.12610 2.13827 2.14039 Beta virt. eigenvalues -- 2.14901 2.15790 2.16781 2.17410 2.17956 Beta virt. eigenvalues -- 2.19536 2.19799 2.20647 2.22195 2.22987 Beta virt. eigenvalues -- 2.23569 2.24072 2.25418 2.27724 2.28292 Beta virt. eigenvalues -- 2.29255 2.29855 2.32124 2.32326 2.35088 Beta virt. eigenvalues -- 2.36104 2.36535 2.38968 2.39932 2.41617 Beta virt. eigenvalues -- 2.42108 2.42785 2.44096 2.45674 2.46849 Beta virt. eigenvalues -- 2.47987 2.50156 2.51515 2.53398 2.55351 Beta virt. eigenvalues -- 2.55795 2.55946 2.58274 2.60079 2.63091 Beta virt. eigenvalues -- 2.64477 2.65584 2.66945 2.68428 2.69658 Beta virt. eigenvalues -- 2.71587 2.73865 2.74258 2.75798 2.78594 Beta virt. eigenvalues -- 2.80427 2.81536 2.83723 2.85926 2.87689 Beta virt. eigenvalues -- 2.89582 2.91190 2.93202 2.94292 2.96613 Beta virt. eigenvalues -- 3.00598 3.02108 3.05273 3.05508 3.08213 Beta virt. eigenvalues -- 3.11395 3.12410 3.15613 3.17134 3.17819 Beta virt. eigenvalues -- 3.22532 3.22943 3.23344 3.24821 3.26408 Beta virt. eigenvalues -- 3.27083 3.28811 3.32178 3.32833 3.34148 Beta virt. eigenvalues -- 3.35295 3.37535 3.38825 3.39886 3.40525 Beta virt. eigenvalues -- 3.44263 3.44645 3.45538 3.45980 3.47339 Beta virt. eigenvalues -- 3.48160 3.49886 3.50545 3.51492 3.54032 Beta virt. eigenvalues -- 3.54887 3.55580 3.56847 3.58445 3.59844 Beta virt. eigenvalues -- 3.60013 3.61640 3.62633 3.64775 3.65638 Beta virt. eigenvalues -- 3.66190 3.68955 3.69291 3.70881 3.72563 Beta virt. eigenvalues -- 3.73873 3.74454 3.75269 3.75802 3.77557 Beta virt. eigenvalues -- 3.79798 3.80922 3.81520 3.83215 3.84242 Beta virt. eigenvalues -- 3.87130 3.88001 3.90403 3.90796 3.92103 Beta virt. eigenvalues -- 3.95396 3.96257 3.97159 3.97889 3.99582 Beta virt. eigenvalues -- 4.02565 4.04397 4.04977 4.05653 4.06021 Beta virt. eigenvalues -- 4.07318 4.07485 4.09010 4.10295 4.11043 Beta virt. eigenvalues -- 4.12398 4.13962 4.15363 4.17695 4.18281 Beta virt. eigenvalues -- 4.20556 4.22829 4.24052 4.24530 4.26523 Beta virt. eigenvalues -- 4.26826 4.30731 4.30900 4.33437 4.34443 Beta virt. eigenvalues -- 4.35182 4.36562 4.37721 4.40036 4.40809 Beta virt. eigenvalues -- 4.41498 4.43274 4.45923 4.46713 4.47263 Beta virt. eigenvalues -- 4.49643 4.51853 4.53207 4.54763 4.55378 Beta virt. eigenvalues -- 4.56911 4.58663 4.59877 4.60565 4.62155 Beta virt. eigenvalues -- 4.62927 4.63292 4.64504 4.66402 4.68885 Beta virt. eigenvalues -- 4.70745 4.71443 4.73137 4.76285 4.77577 Beta virt. eigenvalues -- 4.79936 4.81388 4.83891 4.86105 4.86966 Beta virt. eigenvalues -- 4.89446 4.91781 4.92908 4.95346 4.96650 Beta virt. eigenvalues -- 4.97395 4.99254 4.99806 5.01474 5.03152 Beta virt. eigenvalues -- 5.03971 5.06069 5.07752 5.08099 5.08436 Beta virt. eigenvalues -- 5.12032 5.14135 5.15294 5.17053 5.18732 Beta virt. eigenvalues -- 5.19906 5.20462 5.21857 5.23106 5.24341 Beta virt. eigenvalues -- 5.26630 5.27748 5.29284 5.31319 5.34027 Beta virt. eigenvalues -- 5.35747 5.39845 5.41280 5.44081 5.47258 Beta virt. eigenvalues -- 5.48162 5.52209 5.53947 5.54912 5.56143 Beta virt. eigenvalues -- 5.58446 5.63097 5.63690 5.67185 5.68762 Beta virt. eigenvalues -- 5.71830 5.77299 5.77801 5.81442 5.85449 Beta virt. eigenvalues -- 5.88336 5.90775 5.92192 5.95663 5.97926 Beta virt. eigenvalues -- 5.99626 6.00709 6.04196 6.05963 6.08723 Beta virt. eigenvalues -- 6.12730 6.18979 6.22158 6.25125 6.25736 Beta virt. eigenvalues -- 6.29081 6.29625 6.33563 6.36423 6.39438 Beta virt. eigenvalues -- 6.43423 6.45028 6.47868 6.50351 6.51694 Beta virt. eigenvalues -- 6.54286 6.57332 6.57764 6.62031 6.64708 Beta virt. eigenvalues -- 6.66167 6.67665 6.69263 6.71785 6.72730 Beta virt. eigenvalues -- 6.77193 6.81137 6.83278 6.84444 6.88737 Beta virt. eigenvalues -- 6.92772 6.93549 6.99033 7.00188 7.03195 Beta virt. eigenvalues -- 7.04092 7.07057 7.10482 7.13274 7.18755 Beta virt. eigenvalues -- 7.19316 7.22719 7.24974 7.27071 7.31582 Beta virt. eigenvalues -- 7.35048 7.41580 7.48706 7.53701 7.63021 Beta virt. eigenvalues -- 7.72456 7.83579 7.83991 7.97630 8.23199 Beta virt. eigenvalues -- 8.33349 8.34751 13.49119 15.20186 15.37207 Beta virt. eigenvalues -- 15.69717 17.28254 17.56581 17.78983 18.13177 Beta virt. eigenvalues -- 19.09702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344010 0.324977 -0.006693 -0.022270 0.030822 0.016886 2 C 0.324977 6.298837 0.366356 0.529767 -0.255288 -0.174543 3 H -0.006693 0.366356 0.417815 -0.013500 -0.022581 -0.014866 4 H -0.022270 0.529767 -0.013500 0.464589 -0.111697 -0.062033 5 C 0.030822 -0.255288 -0.022581 -0.111697 6.110984 0.462196 6 H 0.016886 -0.174543 -0.014866 -0.062033 0.462196 0.649512 7 C 0.009687 -0.011532 -0.023530 -0.004462 -0.271041 -0.119756 8 H 0.004887 -0.057778 -0.032563 -0.007134 -0.036130 0.019027 9 C -0.001539 0.011013 0.007346 0.006601 0.008974 -0.017318 10 H -0.000348 0.008507 0.000437 0.002154 -0.032415 -0.038045 11 H -0.000520 0.003132 0.001637 0.000095 -0.013128 0.006720 12 C 0.001036 -0.002637 -0.000421 0.000113 -0.041023 -0.000609 13 H -0.000146 0.000194 0.000060 0.000220 0.005478 0.000448 14 H 0.000060 0.000466 -0.000181 0.000031 0.002910 0.001296 15 H 0.000179 -0.000109 0.000021 -0.000082 -0.002956 -0.001281 16 O -0.004356 0.051423 0.026421 0.013607 -0.034738 -0.054025 17 O -0.001599 0.011943 0.012026 -0.017224 -0.133320 0.077823 18 O 0.010844 -0.008341 0.001844 -0.003817 0.008114 0.021517 19 O -0.025050 -0.008301 0.008734 0.000007 0.043850 0.002140 20 H 0.002779 -0.000361 0.000471 -0.000712 -0.020251 -0.000012 7 8 9 10 11 12 1 H 0.009687 0.004887 -0.001539 -0.000348 -0.000520 0.001036 2 C -0.011532 -0.057778 0.011013 0.008507 0.003132 -0.002637 3 H -0.023530 -0.032563 0.007346 0.000437 0.001637 -0.000421 4 H -0.004462 -0.007134 0.006601 0.002154 0.000095 0.000113 5 C -0.271041 -0.036130 0.008974 -0.032415 -0.013128 -0.041023 6 H -0.119756 0.019027 -0.017318 -0.038045 0.006720 -0.000609 7 C 5.658923 0.204865 -0.107937 -0.063583 0.003006 0.025417 8 H 0.204865 0.748550 -0.131969 0.015800 -0.010964 -0.020723 9 C -0.107937 -0.131969 5.932534 0.443207 0.402822 -0.028603 10 H -0.063583 0.015800 0.443207 0.508519 -0.034126 -0.019708 11 H 0.003006 -0.010964 0.402822 -0.034126 0.393688 -0.034833 12 C 0.025417 -0.020723 -0.028603 -0.019708 -0.034833 5.960981 13 H -0.001657 -0.009311 0.011654 -0.004324 -0.000140 0.380770 14 H -0.020055 -0.010883 0.031231 -0.017051 0.006898 0.371813 15 H 0.003040 -0.000406 -0.044154 0.009653 -0.011560 0.430898 16 O 0.010299 0.002888 -0.006661 -0.008379 -0.031346 0.002734 17 O -0.020501 -0.002623 -0.008045 -0.002336 0.009876 -0.001060 18 O -0.075999 -0.068537 0.027423 0.016590 -0.006704 -0.005177 19 O -0.152754 0.034762 0.003020 0.002771 -0.003912 0.001076 20 H 0.012410 0.016135 -0.002465 -0.002064 0.000632 0.003213 13 14 15 16 17 18 1 H -0.000146 0.000060 0.000179 -0.004356 -0.001599 0.010844 2 C 0.000194 0.000466 -0.000109 0.051423 0.011943 -0.008341 3 H 0.000060 -0.000181 0.000021 0.026421 0.012026 0.001844 4 H 0.000220 0.000031 -0.000082 0.013607 -0.017224 -0.003817 5 C 0.005478 0.002910 -0.002956 -0.034738 -0.133320 0.008114 6 H 0.000448 0.001296 -0.001281 -0.054025 0.077823 0.021517 7 C -0.001657 -0.020055 0.003040 0.010299 -0.020501 -0.075999 8 H -0.009311 -0.010883 -0.000406 0.002888 -0.002623 -0.068537 9 C 0.011654 0.031231 -0.044154 -0.006661 -0.008045 0.027423 10 H -0.004324 -0.017051 0.009653 -0.008379 -0.002336 0.016590 11 H -0.000140 0.006898 -0.011560 -0.031346 0.009876 -0.006704 12 C 0.380770 0.371813 0.430898 0.002734 -0.001060 -0.005177 13 H 0.369021 0.014325 -0.010157 -0.000571 0.000354 -0.002085 14 H 0.014325 0.366825 -0.017655 0.000497 -0.000123 -0.012026 15 H -0.010157 -0.017655 0.383778 -0.000133 -0.000157 0.003058 16 O -0.000571 0.000497 -0.000133 8.554240 -0.303364 0.005541 17 O 0.000354 -0.000123 -0.000157 -0.303364 8.793462 -0.001266 18 O -0.002085 -0.012026 0.003058 0.005541 -0.001266 8.786166 19 O -0.000200 -0.000465 -0.000134 0.000580 -0.000071 -0.200360 20 H -0.001380 0.001834 0.000024 0.000411 0.000065 0.011136 19 20 1 H -0.025050 0.002779 2 C -0.008301 -0.000361 3 H 0.008734 0.000471 4 H 0.000007 -0.000712 5 C 0.043850 -0.020251 6 H 0.002140 -0.000012 7 C -0.152754 0.012410 8 H 0.034762 0.016135 9 C 0.003020 -0.002465 10 H 0.002771 -0.002064 11 H -0.003912 0.000632 12 C 0.001076 0.003213 13 H -0.000200 -0.001380 14 H -0.000465 0.001834 15 H -0.000134 0.000024 16 O 0.000580 0.000411 17 O -0.000071 0.000065 18 O -0.200360 0.011136 19 O 8.473766 0.102938 20 H 0.102938 0.743837 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003405 0.013157 0.002206 0.004391 -0.013518 -0.003630 2 C 0.013157 -0.028501 -0.010455 -0.015773 0.036730 0.021789 3 H 0.002206 -0.010455 -0.000399 -0.002733 0.007325 0.002615 4 H 0.004391 -0.015773 -0.002733 -0.010844 0.021040 0.006056 5 C -0.013518 0.036730 0.007325 0.021040 -0.029224 -0.007139 6 H -0.003630 0.021789 0.002615 0.006056 -0.007139 -0.007051 7 C 0.001071 0.001387 0.002473 -0.002804 -0.032930 -0.004955 8 H -0.000819 0.013279 0.001718 0.001074 -0.002765 -0.002582 9 C 0.000063 -0.005498 -0.000717 -0.000177 0.002140 0.001897 10 H 0.000164 -0.000767 -0.000058 -0.000279 -0.002197 0.000331 11 H -0.000069 -0.001487 -0.000213 -0.000046 0.008073 0.004139 12 C -0.000019 0.001101 0.000293 0.000143 -0.005982 -0.001646 13 H 0.000021 -0.000054 0.000007 -0.000032 -0.000273 -0.000004 14 H 0.000033 -0.000212 -0.000025 -0.000013 -0.001693 0.000036 15 H -0.000008 0.000078 0.000017 0.000015 0.000084 -0.000085 16 O 0.001761 -0.022521 0.000513 -0.008936 0.013318 -0.011569 17 O 0.000081 0.004279 -0.002143 0.004769 -0.003777 0.003092 18 O -0.000253 0.000983 0.000212 0.000189 -0.000107 -0.000365 19 O 0.000149 -0.000739 -0.000134 -0.000099 0.000992 0.000251 20 H 0.000011 -0.000004 -0.000012 -0.000015 -0.000078 0.000023 7 8 9 10 11 12 1 H 0.001071 -0.000819 0.000063 0.000164 -0.000069 -0.000019 2 C 0.001387 0.013279 -0.005498 -0.000767 -0.001487 0.001101 3 H 0.002473 0.001718 -0.000717 -0.000058 -0.000213 0.000293 4 H -0.002804 0.001074 -0.000177 -0.000279 -0.000046 0.000143 5 C -0.032930 -0.002765 0.002140 -0.002197 0.008073 -0.005982 6 H -0.004955 -0.002582 0.001897 0.000331 0.004139 -0.001646 7 C 0.039534 -0.008700 0.000554 0.002768 -0.009789 0.001423 8 H -0.008700 -0.000632 0.005960 0.000985 0.006148 -0.009074 9 C 0.000554 0.005960 -0.001929 -0.000558 -0.002476 0.001040 10 H 0.002768 0.000985 -0.000558 0.001566 -0.003029 0.000317 11 H -0.009789 0.006148 -0.002476 -0.003029 0.013038 -0.006593 12 C 0.001423 -0.009074 0.001040 0.000317 -0.006593 0.011934 13 H -0.000814 -0.000609 0.001178 0.000006 -0.000345 0.000365 14 H 0.000531 -0.000242 -0.003264 -0.000092 -0.002077 0.005436 15 H 0.000374 -0.000509 0.000129 0.000017 -0.000108 -0.000308 16 O 0.024171 -0.004866 0.003396 0.002283 -0.009842 0.002302 17 O -0.002286 0.000672 -0.003022 -0.000303 0.004456 -0.001165 18 O 0.000393 -0.000882 0.000004 -0.000290 0.000158 0.000187 19 O -0.000630 0.000187 -0.000290 -0.000078 -0.000133 0.000262 20 H 0.000060 0.000329 -0.000108 0.000022 0.000025 -0.000099 13 14 15 16 17 18 1 H 0.000021 0.000033 -0.000008 0.001761 0.000081 -0.000253 2 C -0.000054 -0.000212 0.000078 -0.022521 0.004279 0.000983 3 H 0.000007 -0.000025 0.000017 0.000513 -0.002143 0.000212 4 H -0.000032 -0.000013 0.000015 -0.008936 0.004769 0.000189 5 C -0.000273 -0.001693 0.000084 0.013318 -0.003777 -0.000107 6 H -0.000004 0.000036 -0.000085 -0.011569 0.003092 -0.000365 7 C -0.000814 0.000531 0.000374 0.024171 -0.002286 0.000393 8 H -0.000609 -0.000242 -0.000509 -0.004866 0.000672 -0.000882 9 C 0.001178 -0.003264 0.000129 0.003396 -0.003022 0.000004 10 H 0.000006 -0.000092 0.000017 0.002283 -0.000303 -0.000290 11 H -0.000345 -0.002077 -0.000108 -0.009842 0.004456 0.000158 12 C 0.000365 0.005436 -0.000308 0.002302 -0.001165 0.000187 13 H -0.000558 0.000721 0.000262 0.000112 0.000013 -0.000051 14 H 0.000721 0.000772 0.000025 0.000539 -0.000117 -0.000348 15 H 0.000262 0.000025 -0.000120 0.000074 -0.000090 0.000086 16 O 0.000112 0.000539 0.000074 0.455403 -0.159128 0.000426 17 O 0.000013 -0.000117 -0.000090 -0.159128 0.862965 -0.000237 18 O -0.000051 -0.000348 0.000086 0.000426 -0.000237 -0.000770 19 O 0.000025 0.000007 0.000002 -0.000012 0.000069 0.000127 20 H 0.000008 -0.000091 -0.000001 -0.000006 -0.000002 -0.000077 19 20 1 H 0.000149 0.000011 2 C -0.000739 -0.000004 3 H -0.000134 -0.000012 4 H -0.000099 -0.000015 5 C 0.000992 -0.000078 6 H 0.000251 0.000023 7 C -0.000630 0.000060 8 H 0.000187 0.000329 9 C -0.000290 -0.000108 10 H -0.000078 0.000022 11 H -0.000133 0.000025 12 C 0.000262 -0.000099 13 H 0.000025 0.000008 14 H 0.000007 -0.000091 15 H 0.000002 -0.000001 16 O -0.000012 -0.000006 17 O 0.000069 -0.000002 18 O 0.000127 -0.000077 19 O 0.000091 -0.000011 20 H -0.000011 0.000051 Mulliken charges and spin densities: 1 2 1 H 0.316354 0.001388 2 C -1.087726 0.006770 3 H 0.271168 0.000491 4 H 0.225747 -0.004074 5 C 0.301240 -0.009980 6 H 0.224925 0.001204 7 C 0.945161 0.011831 8 H 0.342106 -0.001329 9 C -0.537134 -0.001677 10 H 0.214742 0.000808 11 H 0.318728 -0.000172 12 C -1.023258 -0.000082 13 H 0.247447 -0.000022 14 H 0.280253 -0.000074 15 H 0.258132 -0.000066 16 O -0.225070 0.287418 17 O -0.413858 0.708124 18 O -0.507919 -0.000617 19 O -0.282395 0.000036 20 H 0.131358 0.000023 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.274457 0.004574 5 C 0.526165 -0.008776 7 C 1.287267 0.010502 9 C -0.003664 -0.001040 12 C -0.237426 -0.000244 16 O -0.225070 0.287418 17 O -0.413858 0.708124 18 O -0.507919 -0.000617 19 O -0.151037 0.000059 Electronic spatial extent (au): = 1445.9889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8698 Y= 0.5644 Z= -0.4685 Tot= 2.9621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4020 YY= -55.4885 ZZ= -54.0412 XY= 3.3260 XZ= 3.5680 YZ= -2.7029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7581 YY= 0.1554 ZZ= 1.6027 XY= 3.3260 XZ= 3.5680 YZ= -2.7029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0171 YYY= 3.0196 ZZZ= -1.6174 XYY= -8.2225 XXY= 23.9253 XXZ= -4.9044 XZZ= 0.7348 YZZ= 2.4793 YYZ= -2.2108 XYZ= 4.6507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1052.6262 YYYY= -651.4193 ZZZZ= -116.4155 XXXY= -33.3847 XXXZ= 11.0304 YYYX= -35.8873 YYYZ= -9.6855 ZZZX= -0.1901 ZZZY= -2.9861 XXYY= -264.2338 XXZZ= -191.6249 YYZZ= -126.3771 XXYZ= -17.1768 YYXZ= 9.7897 ZZXY= -11.3132 N-N= 5.012015392432D+02 E-N=-2.169265812265D+03 KE= 4.950141571984D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08454 -0.03017 -0.02820 2 C(13) 0.00580 6.52302 2.32758 2.17585 3 H(1) -0.00015 -0.67447 -0.24067 -0.22498 4 H(1) -0.00028 -1.26427 -0.45112 -0.42172 5 C(13) -0.00985 -11.07094 -3.95039 -3.69287 6 H(1) 0.00251 11.23528 4.00903 3.74769 7 C(13) 0.00025 0.28191 0.10059 0.09403 8 H(1) -0.00008 -0.33652 -0.12008 -0.11225 9 C(13) 0.00015 0.16543 0.05903 0.05518 10 H(1) 0.00016 0.71069 0.25359 0.23706 11 H(1) 0.00017 0.77993 0.27830 0.26016 12 C(13) -0.00005 -0.05856 -0.02090 -0.01953 13 H(1) 0.00002 0.07654 0.02731 0.02553 14 H(1) 0.00006 0.27672 0.09874 0.09230 15 H(1) 0.00001 0.02873 0.01025 0.00958 16 O(17) 0.04044 -24.51666 -8.74815 -8.17788 17 O(17) 0.03943 -23.90330 -8.52929 -7.97328 18 O(17) -0.00040 0.24061 0.08586 0.08026 19 O(17) 0.00007 -0.04299 -0.01534 -0.01434 20 H(1) 0.00001 0.04013 0.01432 0.01339 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001286 0.003922 -0.002636 2 Atom -0.005384 0.021386 -0.016002 3 Atom -0.004381 0.007301 -0.002920 4 Atom -0.005449 0.013054 -0.007605 5 Atom 0.003006 0.004237 -0.007243 6 Atom 0.000818 -0.004839 0.004020 7 Atom 0.009470 -0.004391 -0.005080 8 Atom 0.006404 -0.003001 -0.003404 9 Atom 0.006741 -0.003444 -0.003297 10 Atom 0.003330 -0.002586 -0.000744 11 Atom 0.008579 -0.002595 -0.005984 12 Atom 0.002559 -0.001225 -0.001334 13 Atom 0.002162 -0.001137 -0.001025 14 Atom 0.001748 -0.000876 -0.000872 15 Atom 0.001565 -0.000647 -0.000918 16 Atom -0.412831 0.540537 -0.127706 17 Atom -0.751453 1.011512 -0.260058 18 Atom 0.000002 0.000582 -0.000584 19 Atom 0.001053 0.000371 -0.001423 20 Atom 0.000901 -0.000044 -0.000857 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003054 -0.001509 0.002694 2 Atom 0.010233 0.001234 0.004693 3 Atom -0.003194 0.000808 -0.004095 4 Atom -0.000592 0.000951 0.004203 5 Atom -0.009952 -0.005467 0.008651 6 Atom -0.007249 -0.010693 0.009279 7 Atom -0.005940 0.000494 0.000216 8 Atom -0.003830 0.003355 -0.001498 9 Atom -0.000231 -0.003103 0.000952 10 Atom 0.000559 -0.002800 -0.000401 11 Atom 0.006372 -0.001973 -0.001107 12 Atom 0.000543 0.000013 -0.000032 13 Atom 0.000580 0.000849 0.000125 14 Atom -0.000039 -0.000121 -0.000006 15 Atom 0.000829 -0.000147 -0.000056 16 Atom 0.734021 -0.570408 -0.945933 17 Atom 1.402555 -0.989334 -1.753492 18 Atom -0.000583 0.001123 0.000250 19 Atom -0.002128 -0.000045 0.000002 20 Atom -0.001161 0.000155 -0.000086 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.994 -0.711 -0.665 0.3259 -0.1954 0.9250 1 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.8546 0.4793 -0.1998 Bcc 0.0064 3.405 1.215 1.136 -0.4043 0.8556 0.3232 Baa -0.0166 -2.225 -0.794 -0.742 0.0036 -0.1236 0.9923 2 C(13) Bbb -0.0088 -1.185 -0.423 -0.395 0.9483 -0.3145 -0.0426 Bcc 0.0254 3.411 1.217 1.138 0.3174 0.9412 0.1161 Baa -0.0052 -2.801 -0.999 -0.934 0.9265 0.3069 0.2180 3 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 -0.2980 0.2444 0.9227 Bcc 0.0095 5.077 1.811 1.693 -0.2299 0.9198 -0.3179 Baa -0.0088 -4.673 -1.668 -1.559 -0.3022 -0.1882 0.9345 4 H(1) Bbb -0.0051 -2.735 -0.976 -0.912 0.9530 -0.0384 0.3005 Bcc 0.0139 7.408 2.643 2.471 -0.0206 0.9814 0.1910 Baa -0.0119 -1.595 -0.569 -0.532 0.0129 -0.4666 0.8844 5 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.7906 0.5463 0.2767 Bcc 0.0177 2.371 0.846 0.791 -0.6122 0.6956 0.3759 Baa -0.0107 -5.732 -2.045 -1.912 0.1217 0.8777 -0.4635 6 H(1) Bbb -0.0083 -4.421 -1.578 -1.475 0.8066 0.1847 0.5615 Bcc 0.0190 10.153 3.623 3.387 -0.5785 0.4422 0.6855 Baa -0.0067 -0.896 -0.320 -0.299 0.3423 0.9112 -0.2291 7 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.0582 0.2228 0.9731 Bcc 0.0117 1.567 0.559 0.523 0.9378 -0.3464 0.0232 Baa -0.0047 -2.515 -0.897 -0.839 -0.0019 0.6559 0.7549 8 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.4346 0.6804 -0.5901 Bcc 0.0089 4.728 1.687 1.577 0.9006 -0.3269 0.2863 Baa -0.0047 -0.637 -0.227 -0.212 0.2068 -0.5535 0.8068 9 C(13) Bbb -0.0029 -0.389 -0.139 -0.130 0.1881 0.8317 0.5224 Bcc 0.0076 1.026 0.366 0.342 0.9601 -0.0437 -0.2761 Baa -0.0027 -1.424 -0.508 -0.475 0.0119 0.9754 0.2201 10 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 0.4620 -0.2006 0.8639 Bcc 0.0048 2.571 0.917 0.857 0.8868 0.0914 -0.4530 Baa -0.0063 -3.369 -1.202 -1.124 0.0188 0.2554 0.9666 11 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 -0.4293 0.8752 -0.2230 Bcc 0.0118 6.271 2.238 2.092 0.9030 0.4108 -0.1261 Baa -0.0014 -0.182 -0.065 -0.061 -0.0755 0.5236 0.8486 12 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 -0.1171 0.8405 -0.5290 Bcc 0.0026 0.354 0.126 0.118 0.9902 0.1393 0.0022 Baa -0.0013 -0.670 -0.239 -0.223 -0.2844 0.6677 0.6880 13 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 0.0476 0.7265 -0.6855 Bcc 0.0025 1.319 0.471 0.440 0.9575 0.1622 0.2384 Baa -0.0009 -0.472 -0.169 -0.158 0.0436 0.6782 0.7336 14 H(1) Bbb -0.0009 -0.464 -0.165 -0.155 -0.0205 0.7347 -0.6781 Bcc 0.0018 0.936 0.334 0.312 0.9988 -0.0146 -0.0459 Baa -0.0009 -0.497 -0.177 -0.166 -0.1442 0.5773 0.8037 15 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 -0.2865 0.7530 -0.5923 Bcc 0.0019 0.987 0.352 0.329 0.9472 0.3157 -0.0568 Baa -0.8583 62.106 22.161 20.716 0.7753 0.0201 0.6313 16 O(17) Bbb -0.7733 55.956 19.966 18.665 -0.4773 0.6732 0.5647 Bcc 1.6316 -118.062 -42.127 -39.381 0.4137 0.7391 -0.5315 Baa -1.5327 110.903 39.573 36.993 0.9055 -0.2784 0.3204 17 O(17) Bbb -1.4890 107.744 38.446 35.939 -0.0931 0.6061 0.7899 Bcc 3.0217 -218.647 -78.019 -72.933 0.4141 0.7451 -0.5229 Baa -0.0016 0.115 0.041 0.038 -0.6164 -0.2509 0.7464 18 O(17) Bbb 0.0005 -0.035 -0.013 -0.012 0.3550 0.7575 0.5478 Bcc 0.0011 -0.080 -0.029 -0.027 0.7029 -0.6027 0.3778 Baa -0.0015 0.106 0.038 0.035 0.5351 0.6203 0.5734 19 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.3668 -0.4409 0.8192 Bcc 0.0029 -0.207 -0.074 -0.069 0.7610 -0.6487 -0.0084 Baa -0.0009 -0.466 -0.166 -0.156 -0.2137 -0.1994 0.9563 20 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 0.5184 0.8066 0.2840 Bcc 0.0017 0.904 0.323 0.302 0.8280 -0.5565 0.0690 --------------------------------------------------------------------------------- 1\1\GINC-NODE234\FOpt\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\14-Nov-2017\ 0\\# opt freq int=ultrafine wb97xd/aug-cc-pvtz\\Titel\\0,2\H,-1.023435 0932,2.2763640689,-0.6605984439\C,-1.5346139683,1.5410687419,-0.043531 3697\H,-1.4143384611,1.8251962842,1.0010168314\H,-2.5930938384,1.54118 69284,-0.2978379279\C,-0.9614093249,0.1666451264,-0.2988561763\H,-1.09 96068286,-0.1251088361,-1.3409776594\C,0.5042408061,-0.0279961097,0.10 25346094\H,0.5966295023,0.071392035,1.1878063099\C,1.0530874671,-1.371 877333,-0.3542195055\H,1.0915761346,-1.3710695899,-1.4463729606\H,0.33 67734307,-2.1414538132,-0.0656718641\C,2.4248621729,-1.6870493869,0.22 45463314\H,2.3876808747,-1.7301531488,1.3142394096\H,3.1551670736,-0.9 311103871,-0.0618116513\H,2.783506243,-2.6510669401,-0.1337067249\O,-1 .6907108541,-0.8118255637,0.5006895652\O,-2.8585774131,-1.0844283745,- 0.0008567045\O,1.3215414836,0.958183146,-0.5163112684\O,1.3292098719,2 .1395861714,0.2813503049\H,2.2350867213,2.1341069808,0.6068298946\\Ver sion=EM64L-G09RevD.01\State=2-A\HF=-497.8610683\S2=0.754601\S2-1=0.\S2 A=0.750014\RMSD=3.040e-09\RMSF=7.445e-06\Dipole=1.1311791,0.2179487,0. 1761726\Quadrupole=-1.2985274,0.1654453,1.1330821,-2.4362832,2.6931506 ,2.0182853\PG=C01 [X(C5H11O4)]\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 2 days 19 hours 12 minutes 4.3 seconds. File lengths (MBytes): RWF= 472 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 20:00:50 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: "23-hp-rs-avtz-16ooh-p14.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. H,0,-1.0234350932,2.2763640689,-0.6605984439 C,0,-1.5346139683,1.5410687419,-0.0435313697 H,0,-1.4143384611,1.8251962842,1.0010168314 H,0,-2.5930938384,1.5411869284,-0.2978379279 C,0,-0.9614093249,0.1666451264,-0.2988561763 H,0,-1.0996068286,-0.1251088361,-1.3409776594 C,0,0.5042408061,-0.0279961097,0.1025346094 H,0,0.5966295023,0.071392035,1.1878063099 C,0,1.0530874671,-1.371877333,-0.3542195055 H,0,1.0915761346,-1.3710695899,-1.4463729606 H,0,0.3367734307,-2.1414538132,-0.0656718641 C,0,2.4248621729,-1.6870493869,0.2245463314 H,0,2.3876808747,-1.7301531488,1.3142394096 H,0,3.1551670736,-0.9311103871,-0.0618116513 H,0,2.783506243,-2.6510669401,-0.1337067249 O,0,-1.6907108541,-0.8118255637,0.5006895652 O,0,-2.8585774131,-1.0844283745,-0.0008567045 O,0,1.3215414836,0.958183146,-0.5163112684 O,0,1.3292098719,2.1395861714,0.2813503049 H,0,2.2350867213,2.1341069808,0.6068298946 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0892 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.5109 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.091 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.532 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.459 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0937 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5218 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.4225 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.5219 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0912 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0894 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.2999 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.4255 calculate D2E/DX2 analytically ! ! R19 R(19,20) 0.9626 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 108.4137 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 108.9296 calculate D2E/DX2 analytically ! ! A3 A(1,2,5) 109.9278 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 109.3529 calculate D2E/DX2 analytically ! ! A5 A(3,2,5) 110.9454 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 109.2388 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.8936 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 115.7369 calculate D2E/DX2 analytically ! ! A9 A(2,5,16) 109.1373 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.723 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 106.3086 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 104.4438 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.2227 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 112.2461 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 110.3405 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.3408 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 108.6719 calculate D2E/DX2 analytically ! ! A18 A(9,7,18) 105.9281 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 108.18 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.8759 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.1929 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.748 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.3939 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.2057 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 110.9314 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 111.1365 calculate D2E/DX2 analytically ! ! A27 A(9,12,15) 110.7944 calculate D2E/DX2 analytically ! ! A28 A(13,12,14) 108.2253 calculate D2E/DX2 analytically ! ! A29 A(13,12,15) 107.742 calculate D2E/DX2 analytically ! ! A30 A(14,12,15) 107.8765 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 112.2284 calculate D2E/DX2 analytically ! ! A32 A(7,18,19) 109.5249 calculate D2E/DX2 analytically ! ! A33 A(18,19,20) 100.9266 calculate D2E/DX2 analytically ! ! D1 D(1,2,5,6) -61.195 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,7) 64.6099 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,16) -177.9786 calculate D2E/DX2 analytically ! ! D4 D(3,2,5,6) 178.9017 calculate D2E/DX2 analytically ! ! D5 D(3,2,5,7) -55.2934 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,16) 62.118 calculate D2E/DX2 analytically ! ! D7 D(4,2,5,6) 58.2774 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) -175.9177 calculate D2E/DX2 analytically ! ! D9 D(4,2,5,16) -58.5062 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) 64.866 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) -172.4262 calculate D2E/DX2 analytically ! ! D12 D(2,5,7,18) -54.5312 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -168.735 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -46.0272 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,18) 71.8678 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) -55.1326 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 67.5752 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,18) -174.5298 calculate D2E/DX2 analytically ! ! D19 D(2,5,16,17) 76.1804 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) -43.4795 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -159.4851 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,10) 66.8043 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,11) -48.3214 calculate D2E/DX2 analytically ! ! D24 D(5,7,9,12) -170.5303 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -171.1218 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) 73.7525 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,12) -48.4564 calculate D2E/DX2 analytically ! ! D28 D(18,7,9,10) -53.6785 calculate D2E/DX2 analytically ! ! D29 D(18,7,9,11) -168.8042 calculate D2E/DX2 analytically ! ! D30 D(18,7,9,12) 68.987 calculate D2E/DX2 analytically ! ! D31 D(5,7,18,19) 85.4755 calculate D2E/DX2 analytically ! ! D32 D(8,7,18,19) -34.2551 calculate D2E/DX2 analytically ! ! D33 D(9,7,18,19) -152.8104 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,13) 60.877 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,14) -59.5788 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,15) -179.5029 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.6952 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 61.8489 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,15) -58.0751 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) -60.0224 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 179.5218 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,15) 59.5977 calculate D2E/DX2 analytically ! ! D43 D(7,18,19,20) 110.6468 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 -1.023435 2.276364 -0.660598 2 6 0 -1.534614 1.541069 -0.043531 3 1 0 -1.414338 1.825196 1.001017 4 1 0 -2.593094 1.541187 -0.297838 5 6 0 -0.961409 0.166645 -0.298856 6 1 0 -1.099607 -0.125109 -1.340978 7 6 0 0.504241 -0.027996 0.102535 8 1 0 0.596630 0.071392 1.187806 9 6 0 1.053087 -1.371877 -0.354220 10 1 0 1.091576 -1.371070 -1.446373 11 1 0 0.336773 -2.141454 -0.065672 12 6 0 2.424862 -1.687049 0.224546 13 1 0 2.387681 -1.730153 1.314239 14 1 0 3.155167 -0.931110 -0.061812 15 1 0 2.783506 -2.651067 -0.133707 16 8 0 -1.690711 -0.811826 0.500690 17 8 0 -2.858577 -1.084428 -0.000857 18 8 0 1.321541 0.958183 -0.516311 19 8 0 1.329210 2.139586 0.281350 20 1 0 2.235087 2.134107 0.606830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.087536 0.000000 3 H 1.765594 1.089163 0.000000 4 H 1.770850 1.088601 1.776837 0.000000 5 C 2.141406 1.510892 2.155367 2.133486 0.000000 6 H 2.497156 2.156095 3.063933 2.468843 1.090979 7 C 2.868143 2.576864 2.814700 3.495156 1.532035 8 H 3.301986 2.866765 2.674829 3.813367 2.155626 9 C 4.208976 3.908706 4.259828 4.667308 2.535412 10 H 4.288879 4.164780 4.741882 4.834994 2.810002 11 H 4.660603 4.130805 4.465258 4.711673 2.658378 12 C 5.327559 5.115668 5.261011 5.989514 3.895763 13 H 5.620309 5.284774 5.214784 6.173214 4.173287 14 H 5.301618 5.301514 5.441251 6.261826 4.267020 15 H 6.248999 6.018995 6.240708 6.819806 4.689474 16 O 3.366120 2.420053 2.698257 2.643598 1.458958 17 O 3.885606 2.940737 3.399337 2.655661 2.291994 18 O 2.693944 2.953117 3.246388 3.963836 2.426043 19 O 2.537896 2.943681 2.853738 4.009739 3.078323 20 H 3.499225 3.871086 3.683628 4.947859 3.861186 6 7 8 9 10 6 H 0.000000 7 C 2.159974 0.000000 8 H 3.051324 1.093722 0.000000 9 C 2.676232 1.521800 2.160839 0.000000 10 H 2.522857 2.132586 3.043775 1.092832 0.000000 11 H 2.784823 2.126745 2.556447 1.090236 1.752014 12 C 4.160818 2.540892 2.713378 1.521864 2.160895 13 H 4.667710 2.812990 2.543505 2.166392 3.070799 14 H 4.515419 2.805358 3.018720 2.167606 2.523684 15 H 4.787122 3.483010 3.733713 2.163169 2.494817 16 O 2.052492 2.364472 2.546395 2.927961 3.441646 17 O 2.410435 3.526370 3.832401 3.938098 4.216087 18 O 2.777689 1.422498 2.053269 2.351069 2.518594 19 O 3.695936 2.326147 2.373976 3.579185 3.919975 20 H 4.474169 2.815108 2.697567 3.822651 4.220133 11 12 13 14 15 11 H 0.000000 12 C 2.156577 0.000000 13 H 2.505902 1.091179 0.000000 14 H 3.067293 1.089399 1.766641 0.000000 15 H 2.500167 1.089174 1.761053 1.761122 0.000000 16 O 2.489853 4.216659 4.258928 4.879874 4.878923 17 O 3.366270 5.322471 5.446987 6.016007 5.857057 18 O 3.283381 2.960311 3.422677 2.671738 3.912852 19 O 4.408249 3.980806 4.142717 3.589019 5.023705 20 H 4.726127 3.844918 3.931440 3.269432 4.873094 16 17 18 19 20 16 O 0.000000 17 O 1.299913 0.000000 18 O 3.638803 4.680956 0.000000 19 O 4.228340 5.292587 1.425495 0.000000 20 H 4.909345 6.055879 1.865156 0.962590 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 1.032754 2.272685 0.651599 2 6 0 1.544091 1.530903 0.042478 3 1 0 1.431319 1.808606 -1.004631 4 1 0 2.601042 1.527772 0.303050 5 6 0 0.962919 0.160909 0.303537 6 1 0 1.093591 -0.124520 1.348377 7 6 0 -0.501240 -0.029556 -0.105233 8 1 0 -0.586757 0.063012 -1.191670 9 6 0 -1.059099 -1.367776 0.357189 10 1 0 -1.104024 -1.359493 1.449065 11 1 0 -0.344731 -2.142602 0.078019 12 6 0 -2.428907 -1.680391 -0.227591 13 1 0 -2.385504 -1.730946 -1.316733 14 1 0 -3.157317 -0.919151 0.049398 15 1 0 -2.794198 -2.640307 0.134934 16 8 0 1.692303 -0.826278 -0.485144 17 8 0 2.855893 -1.100981 0.025120 18 8 0 -1.317518 0.964545 0.502183 19 8 0 -1.314914 2.140616 -0.303351 20 1 0 -2.218871 2.137197 -0.634152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9793728 1.1914532 0.7945674 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 501.2132666148 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 = 501.2015392432 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.40D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-rs-avtz-16ooh-p14.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.861068258 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7546 S= 0.5023 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7546, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.10519109D+03 **** Warning!!: The largest beta MO coefficient is 0.97852507D+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= 6.27D+01 1.16D+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= 8.45D+00 3.24D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 7.06D-01 1.38D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.57D-02 1.13D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-04 1.59D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.41D-06 2.18D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.58D-08 1.45D-05. 39 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.40D-10 1.39D-06. 3 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 2.17D-12 1.00D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.02D-14 1.26D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 7.55D-15 1.08D-08. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.29D-15 8.82D-09. 3 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.21D-15 4.89D-09. 3 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 4.23D-15 4.83D-09. 1 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 478 with 63 vectors. Isotropic polarizability for W= 0.000000 83.80 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 -- -19.37388 -19.32827 -19.32416 -19.32244 -10.35733 Alpha occ. eigenvalues -- -10.35647 -10.29736 -10.28323 -10.28270 -1.30906 Alpha occ. eigenvalues -- -1.25118 -1.04123 -0.98987 -0.88860 -0.85613 Alpha occ. eigenvalues -- -0.79155 -0.71504 -0.69823 -0.65285 -0.62945 Alpha occ. eigenvalues -- -0.59991 -0.59225 -0.57203 -0.54635 -0.53271 Alpha occ. eigenvalues -- -0.52650 -0.50562 -0.48580 -0.48147 -0.45617 Alpha occ. eigenvalues -- -0.44886 -0.44122 -0.43025 -0.40271 -0.37731 Alpha occ. eigenvalues -- -0.36513 -0.35956 Alpha virt. eigenvalues -- 0.02654 0.03401 0.03853 0.04254 0.05354 Alpha virt. eigenvalues -- 0.05495 0.05870 0.06331 0.06998 0.07796 Alpha virt. eigenvalues -- 0.08031 0.09264 0.09849 0.10590 0.11116 Alpha virt. eigenvalues -- 0.11671 0.11796 0.12742 0.13021 0.13359 Alpha virt. eigenvalues -- 0.13585 0.13951 0.14380 0.14684 0.15352 Alpha virt. eigenvalues -- 0.15864 0.16469 0.16810 0.17435 0.17531 Alpha virt. eigenvalues -- 0.18526 0.18840 0.19891 0.20114 0.20337 Alpha virt. eigenvalues -- 0.20710 0.21644 0.21972 0.22650 0.23061 Alpha virt. eigenvalues -- 0.23784 0.24079 0.24311 0.24892 0.25348 Alpha virt. eigenvalues -- 0.25532 0.25827 0.26521 0.27454 0.28230 Alpha virt. eigenvalues -- 0.28409 0.29374 0.29800 0.30330 0.30802 Alpha virt. eigenvalues -- 0.30835 0.32062 0.32379 0.32892 0.33544 Alpha virt. eigenvalues -- 0.33923 0.34128 0.34649 0.35375 0.36015 Alpha virt. eigenvalues -- 0.36116 0.36504 0.36978 0.37729 0.37976 Alpha virt. eigenvalues -- 0.38138 0.38800 0.39174 0.39858 0.40460 Alpha virt. eigenvalues -- 0.40690 0.41164 0.41801 0.41941 0.42513 Alpha virt. eigenvalues -- 0.42878 0.43181 0.43326 0.43789 0.44397 Alpha virt. eigenvalues -- 0.44991 0.45442 0.45935 0.46286 0.46867 Alpha virt. eigenvalues -- 0.47051 0.48086 0.48503 0.49131 0.50114 Alpha virt. eigenvalues -- 0.50382 0.50446 0.51687 0.52307 0.52728 Alpha virt. eigenvalues -- 0.53047 0.53958 0.54386 0.55041 0.55594 Alpha virt. eigenvalues -- 0.56218 0.56670 0.57042 0.57408 0.58045 Alpha virt. eigenvalues -- 0.59051 0.59809 0.59968 0.60263 0.61225 Alpha virt. eigenvalues -- 0.61433 0.63136 0.63232 0.63435 0.64725 Alpha virt. eigenvalues -- 0.65820 0.66386 0.67199 0.68139 0.69649 Alpha virt. eigenvalues -- 0.70488 0.71372 0.72038 0.72852 0.73526 Alpha virt. eigenvalues -- 0.73756 0.74679 0.75031 0.75647 0.75940 Alpha virt. eigenvalues -- 0.76622 0.77470 0.78453 0.78652 0.79148 Alpha virt. eigenvalues -- 0.80743 0.80865 0.81654 0.81976 0.82469 Alpha virt. eigenvalues -- 0.82836 0.83819 0.84243 0.84964 0.86246 Alpha virt. eigenvalues -- 0.86316 0.87076 0.87499 0.88289 0.88901 Alpha virt. eigenvalues -- 0.89633 0.89976 0.90700 0.92000 0.92116 Alpha virt. eigenvalues -- 0.92658 0.93075 0.94091 0.94204 0.94609 Alpha virt. eigenvalues -- 0.95225 0.95568 0.96507 0.97039 0.97311 Alpha virt. eigenvalues -- 0.98114 0.98512 0.99375 1.00079 1.00637 Alpha virt. eigenvalues -- 1.01542 1.02663 1.03338 1.04217 1.04407 Alpha virt. eigenvalues -- 1.04910 1.05668 1.05869 1.06186 1.06991 Alpha virt. eigenvalues -- 1.08065 1.08667 1.09286 1.09489 1.10333 Alpha virt. eigenvalues -- 1.10626 1.11740 1.12783 1.13460 1.14231 Alpha virt. eigenvalues -- 1.15653 1.15795 1.16575 1.17474 1.18214 Alpha virt. eigenvalues -- 1.18503 1.19150 1.20297 1.20842 1.21691 Alpha virt. eigenvalues -- 1.21736 1.22908 1.23780 1.24744 1.25087 Alpha virt. eigenvalues -- 1.25804 1.26650 1.28248 1.29012 1.30432 Alpha virt. eigenvalues -- 1.30766 1.32297 1.33056 1.33610 1.34613 Alpha virt. eigenvalues -- 1.35624 1.35842 1.36792 1.37246 1.38090 Alpha virt. eigenvalues -- 1.38721 1.39446 1.40559 1.41056 1.41435 Alpha virt. eigenvalues -- 1.41930 1.43106 1.43804 1.44326 1.45516 Alpha virt. eigenvalues -- 1.46723 1.47537 1.48786 1.49072 1.50378 Alpha virt. eigenvalues -- 1.50841 1.51501 1.52016 1.53155 1.53514 Alpha virt. eigenvalues -- 1.54311 1.55342 1.55947 1.56550 1.57348 Alpha virt. eigenvalues -- 1.57724 1.58523 1.58799 1.59840 1.60781 Alpha virt. eigenvalues -- 1.62417 1.62513 1.62730 1.63222 1.64263 Alpha virt. eigenvalues -- 1.64586 1.65102 1.66933 1.67745 1.68390 Alpha virt. eigenvalues -- 1.68901 1.69424 1.70211 1.71543 1.72091 Alpha virt. eigenvalues -- 1.73060 1.74349 1.74666 1.75180 1.76258 Alpha virt. eigenvalues -- 1.77228 1.78140 1.78543 1.79507 1.80348 Alpha virt. eigenvalues -- 1.81779 1.82912 1.83216 1.84617 1.85553 Alpha virt. eigenvalues -- 1.85836 1.86606 1.87222 1.88293 1.88984 Alpha virt. eigenvalues -- 1.89399 1.90708 1.91386 1.92740 1.94567 Alpha virt. eigenvalues -- 1.94710 1.96088 1.97454 1.99494 2.00347 Alpha virt. eigenvalues -- 2.01770 2.01921 2.02609 2.04536 2.05607 Alpha virt. eigenvalues -- 2.06636 2.07448 2.08779 2.09642 2.10126 Alpha virt. eigenvalues -- 2.10935 2.12297 2.13473 2.13811 2.14749 Alpha virt. eigenvalues -- 2.15681 2.16298 2.16968 2.17262 2.19046 Alpha virt. eigenvalues -- 2.19576 2.20108 2.21823 2.22789 2.23382 Alpha virt. eigenvalues -- 2.23891 2.25017 2.27179 2.28158 2.28588 Alpha virt. eigenvalues -- 2.29474 2.31948 2.32077 2.34684 2.35823 Alpha virt. eigenvalues -- 2.36284 2.38803 2.39678 2.41409 2.41907 Alpha virt. eigenvalues -- 2.42607 2.43771 2.45327 2.46562 2.47769 Alpha virt. eigenvalues -- 2.49974 2.51326 2.53262 2.55127 2.55404 Alpha virt. eigenvalues -- 2.55891 2.57936 2.59839 2.62937 2.64297 Alpha virt. eigenvalues -- 2.65447 2.66785 2.68214 2.69451 2.71244 Alpha virt. eigenvalues -- 2.73644 2.73997 2.75611 2.78433 2.80342 Alpha virt. eigenvalues -- 2.81371 2.83424 2.85650 2.87502 2.89211 Alpha virt. eigenvalues -- 2.90980 2.92991 2.94007 2.96356 3.00336 Alpha virt. eigenvalues -- 3.01865 3.04946 3.05309 3.07995 3.11279 Alpha virt. eigenvalues -- 3.12160 3.15502 3.16759 3.17693 3.22498 Alpha virt. eigenvalues -- 3.22619 3.23286 3.24715 3.25819 3.26932 Alpha virt. eigenvalues -- 3.28720 3.31546 3.32714 3.34036 3.35079 Alpha virt. eigenvalues -- 3.37341 3.38691 3.39791 3.40065 3.44144 Alpha virt. eigenvalues -- 3.44591 3.45432 3.45924 3.47210 3.48053 Alpha virt. eigenvalues -- 3.49752 3.50443 3.51416 3.53863 3.54804 Alpha virt. eigenvalues -- 3.55509 3.56793 3.58410 3.59726 3.59945 Alpha virt. eigenvalues -- 3.61610 3.62549 3.64749 3.65592 3.66109 Alpha virt. eigenvalues -- 3.68878 3.69250 3.70833 3.72459 3.73837 Alpha virt. eigenvalues -- 3.74433 3.75204 3.75746 3.77515 3.79650 Alpha virt. eigenvalues -- 3.80850 3.81459 3.83131 3.84209 3.87065 Alpha virt. eigenvalues -- 3.87950 3.90338 3.90766 3.92052 3.95336 Alpha virt. eigenvalues -- 3.96162 3.97129 3.97842 3.99533 4.02507 Alpha virt. eigenvalues -- 4.04359 4.04882 4.05586 4.05995 4.07136 Alpha virt. eigenvalues -- 4.07438 4.08944 4.10226 4.10976 4.12146 Alpha virt. eigenvalues -- 4.13931 4.15266 4.17601 4.18220 4.20526 Alpha virt. eigenvalues -- 4.22660 4.23888 4.24454 4.26332 4.26673 Alpha virt. eigenvalues -- 4.30161 4.30852 4.33228 4.34393 4.34833 Alpha virt. eigenvalues -- 4.36407 4.37520 4.39811 4.40430 4.41348 Alpha virt. eigenvalues -- 4.43144 4.45855 4.46172 4.47141 4.48955 Alpha virt. eigenvalues -- 4.51768 4.52931 4.54092 4.54737 4.56134 Alpha virt. eigenvalues -- 4.58494 4.59719 4.60470 4.61637 4.62789 Alpha virt. eigenvalues -- 4.63210 4.64054 4.66333 4.68625 4.70651 Alpha virt. eigenvalues -- 4.71214 4.73105 4.76133 4.77179 4.79789 Alpha virt. eigenvalues -- 4.81206 4.83726 4.85831 4.86926 4.89206 Alpha virt. eigenvalues -- 4.91548 4.92828 4.95223 4.96608 4.96937 Alpha virt. eigenvalues -- 4.99127 4.99779 5.01424 5.03095 5.03868 Alpha virt. eigenvalues -- 5.05964 5.07675 5.08000 5.08390 5.11990 Alpha virt. eigenvalues -- 5.14088 5.15256 5.16941 5.18606 5.19809 Alpha virt. eigenvalues -- 5.20406 5.21809 5.23067 5.24319 5.26541 Alpha virt. eigenvalues -- 5.27701 5.29188 5.31277 5.33979 5.35683 Alpha virt. eigenvalues -- 5.39797 5.41260 5.44047 5.47234 5.48119 Alpha virt. eigenvalues -- 5.52143 5.53866 5.54867 5.56113 5.58406 Alpha virt. eigenvalues -- 5.63026 5.63575 5.67007 5.68683 5.71626 Alpha virt. eigenvalues -- 5.77193 5.77697 5.80625 5.85200 5.88215 Alpha virt. eigenvalues -- 5.90720 5.91774 5.95060 5.97401 5.99442 Alpha virt. eigenvalues -- 5.99755 6.03724 6.05324 6.08042 6.12596 Alpha virt. eigenvalues -- 6.18740 6.21293 6.21956 6.24603 6.25461 Alpha virt. eigenvalues -- 6.28509 6.32565 6.36220 6.39021 6.42220 Alpha virt. eigenvalues -- 6.44374 6.47738 6.49527 6.50057 6.53837 Alpha virt. eigenvalues -- 6.56646 6.57561 6.61042 6.63803 6.65452 Alpha virt. eigenvalues -- 6.66101 6.68822 6.70422 6.72273 6.76848 Alpha virt. eigenvalues -- 6.77846 6.77883 6.82689 6.88473 6.92048 Alpha virt. eigenvalues -- 6.92805 6.98707 6.99291 7.00579 7.03244 Alpha virt. eigenvalues -- 7.04602 7.10196 7.12849 7.16576 7.18907 Alpha virt. eigenvalues -- 7.19943 7.24616 7.26156 7.29409 7.34323 Alpha virt. eigenvalues -- 7.40291 7.47041 7.52497 7.62914 7.72412 Alpha virt. eigenvalues -- 7.82642 7.83942 7.96417 8.23179 8.32444 Alpha virt. eigenvalues -- 8.34634 13.46227 15.19201 15.36828 15.69694 Alpha virt. eigenvalues -- 17.28248 17.56570 17.78984 18.13166 19.09696 Beta occ. eigenvalues -- -19.36496 -19.32829 -19.32416 -19.30561 -10.35732 Beta occ. eigenvalues -- -10.35679 -10.29733 -10.28323 -10.28244 -1.28070 Beta occ. eigenvalues -- -1.25115 -1.04018 -0.96344 -0.88617 -0.84349 Beta occ. eigenvalues -- -0.78971 -0.71095 -0.69609 -0.65191 -0.61804 Beta occ. eigenvalues -- -0.58351 -0.57572 -0.55520 -0.53674 -0.53110 Beta occ. eigenvalues -- -0.51799 -0.49448 -0.48548 -0.46805 -0.44948 Beta occ. eigenvalues -- -0.44852 -0.43640 -0.42472 -0.40190 -0.37114 Beta occ. eigenvalues -- -0.34696 Beta virt. eigenvalues -- -0.03151 0.02655 0.03417 0.03904 0.04276 Beta virt. eigenvalues -- 0.05426 0.05508 0.05880 0.06394 0.06997 Beta virt. eigenvalues -- 0.07880 0.08054 0.09285 0.09873 0.10656 Beta virt. eigenvalues -- 0.11152 0.11694 0.11964 0.12801 0.13079 Beta virt. eigenvalues -- 0.13401 0.13682 0.13988 0.14424 0.14733 Beta virt. eigenvalues -- 0.15460 0.15891 0.16506 0.16993 0.17518 Beta virt. eigenvalues -- 0.17622 0.18569 0.18986 0.19918 0.20168 Beta virt. eigenvalues -- 0.20387 0.20820 0.21735 0.22539 0.22791 Beta virt. eigenvalues -- 0.23175 0.23814 0.24159 0.24406 0.24998 Beta virt. eigenvalues -- 0.25421 0.25822 0.25987 0.26558 0.27560 Beta virt. eigenvalues -- 0.28392 0.28481 0.29505 0.29891 0.30370 Beta virt. eigenvalues -- 0.30887 0.31018 0.32117 0.32421 0.33157 Beta virt. eigenvalues -- 0.33582 0.33942 0.34209 0.34659 0.35432 Beta virt. eigenvalues -- 0.36088 0.36167 0.36568 0.37003 0.37761 Beta virt. eigenvalues -- 0.38029 0.38170 0.38814 0.39251 0.39898 Beta virt. eigenvalues -- 0.40466 0.40726 0.41204 0.41825 0.41956 Beta virt. eigenvalues -- 0.42582 0.42901 0.43215 0.43331 0.43839 Beta virt. eigenvalues -- 0.44436 0.45009 0.45507 0.45952 0.46316 Beta virt. eigenvalues -- 0.46895 0.47073 0.48132 0.48585 0.49154 Beta virt. eigenvalues -- 0.50168 0.50410 0.50473 0.51708 0.52366 Beta virt. eigenvalues -- 0.52780 0.53075 0.53995 0.54410 0.55063 Beta virt. eigenvalues -- 0.55613 0.56254 0.56700 0.57079 0.57451 Beta virt. eigenvalues -- 0.58079 0.59092 0.59841 0.59998 0.60361 Beta virt. eigenvalues -- 0.61298 0.61477 0.63185 0.63401 0.63487 Beta virt. eigenvalues -- 0.64772 0.65877 0.66426 0.67246 0.68316 Beta virt. eigenvalues -- 0.69691 0.70533 0.71546 0.72080 0.72977 Beta virt. eigenvalues -- 0.73594 0.73797 0.74707 0.75098 0.75716 Beta virt. eigenvalues -- 0.75979 0.76768 0.77681 0.78535 0.78800 Beta virt. eigenvalues -- 0.79209 0.80852 0.80919 0.81822 0.82031 Beta virt. eigenvalues -- 0.82615 0.82967 0.83883 0.84447 0.85054 Beta virt. eigenvalues -- 0.86298 0.86403 0.87174 0.87556 0.88408 Beta virt. eigenvalues -- 0.88998 0.89691 0.90006 0.90748 0.92079 Beta virt. eigenvalues -- 0.92236 0.92727 0.93204 0.94164 0.94279 Beta virt. eigenvalues -- 0.94728 0.95280 0.95639 0.96563 0.97169 Beta virt. eigenvalues -- 0.97449 0.98184 0.98551 0.99445 1.00171 Beta virt. eigenvalues -- 1.00688 1.01570 1.02727 1.03426 1.04244 Beta virt. eigenvalues -- 1.04456 1.04939 1.05758 1.05889 1.06251 Beta virt. eigenvalues -- 1.07105 1.08192 1.08787 1.09320 1.09520 Beta virt. eigenvalues -- 1.10440 1.10651 1.11804 1.12850 1.13492 Beta virt. eigenvalues -- 1.14243 1.15699 1.15971 1.16606 1.17568 Beta virt. eigenvalues -- 1.18285 1.18549 1.19241 1.20341 1.20887 Beta virt. eigenvalues -- 1.21723 1.21804 1.22932 1.23856 1.24780 Beta virt. eigenvalues -- 1.25125 1.25837 1.26667 1.28290 1.29042 Beta virt. eigenvalues -- 1.30464 1.30784 1.32342 1.33119 1.33683 Beta virt. eigenvalues -- 1.34638 1.35658 1.35951 1.37036 1.37273 Beta virt. eigenvalues -- 1.38206 1.38808 1.39489 1.40664 1.41144 Beta virt. eigenvalues -- 1.41669 1.42023 1.43151 1.44003 1.44600 Beta virt. eigenvalues -- 1.45558 1.46766 1.47714 1.48969 1.49114 Beta virt. eigenvalues -- 1.50439 1.50875 1.51571 1.52181 1.53192 Beta virt. eigenvalues -- 1.53544 1.54364 1.55357 1.55996 1.56735 Beta virt. eigenvalues -- 1.57410 1.57783 1.58586 1.58864 1.59911 Beta virt. eigenvalues -- 1.60816 1.62447 1.62550 1.62825 1.63287 Beta virt. eigenvalues -- 1.64313 1.64666 1.65234 1.66992 1.67842 Beta virt. eigenvalues -- 1.68444 1.68964 1.69489 1.70264 1.71641 Beta virt. eigenvalues -- 1.72156 1.73165 1.74430 1.74736 1.75292 Beta virt. eigenvalues -- 1.76291 1.77317 1.78249 1.78633 1.79548 Beta virt. eigenvalues -- 1.80436 1.81833 1.82999 1.83357 1.84699 Beta virt. eigenvalues -- 1.85605 1.85913 1.86713 1.87343 1.88356 Beta virt. eigenvalues -- 1.89058 1.89511 1.90806 1.91486 1.92826 Beta virt. eigenvalues -- 1.94669 1.94749 1.96149 1.97562 1.99702 Beta virt. eigenvalues -- 2.00520 2.01908 2.02247 2.02694 2.04644 Beta virt. eigenvalues -- 2.05904 2.06914 2.07748 2.09161 2.09759 Beta virt. eigenvalues -- 2.10231 2.11432 2.12610 2.13827 2.14039 Beta virt. eigenvalues -- 2.14901 2.15790 2.16781 2.17410 2.17956 Beta virt. eigenvalues -- 2.19536 2.19799 2.20647 2.22195 2.22987 Beta virt. eigenvalues -- 2.23569 2.24072 2.25418 2.27724 2.28292 Beta virt. eigenvalues -- 2.29255 2.29855 2.32124 2.32326 2.35088 Beta virt. eigenvalues -- 2.36104 2.36535 2.38968 2.39932 2.41617 Beta virt. eigenvalues -- 2.42108 2.42785 2.44096 2.45674 2.46849 Beta virt. eigenvalues -- 2.47987 2.50156 2.51515 2.53398 2.55351 Beta virt. eigenvalues -- 2.55795 2.55946 2.58274 2.60079 2.63091 Beta virt. eigenvalues -- 2.64477 2.65584 2.66945 2.68428 2.69658 Beta virt. eigenvalues -- 2.71587 2.73865 2.74258 2.75798 2.78594 Beta virt. eigenvalues -- 2.80427 2.81536 2.83723 2.85926 2.87689 Beta virt. eigenvalues -- 2.89582 2.91190 2.93202 2.94292 2.96613 Beta virt. eigenvalues -- 3.00598 3.02108 3.05273 3.05508 3.08213 Beta virt. eigenvalues -- 3.11395 3.12410 3.15613 3.17134 3.17819 Beta virt. eigenvalues -- 3.22532 3.22943 3.23344 3.24821 3.26408 Beta virt. eigenvalues -- 3.27083 3.28811 3.32178 3.32833 3.34148 Beta virt. eigenvalues -- 3.35295 3.37535 3.38825 3.39886 3.40525 Beta virt. eigenvalues -- 3.44263 3.44645 3.45538 3.45980 3.47339 Beta virt. eigenvalues -- 3.48160 3.49886 3.50545 3.51492 3.54032 Beta virt. eigenvalues -- 3.54887 3.55580 3.56847 3.58445 3.59844 Beta virt. eigenvalues -- 3.60013 3.61640 3.62633 3.64775 3.65638 Beta virt. eigenvalues -- 3.66190 3.68955 3.69291 3.70881 3.72563 Beta virt. eigenvalues -- 3.73873 3.74454 3.75269 3.75802 3.77557 Beta virt. eigenvalues -- 3.79798 3.80922 3.81520 3.83215 3.84242 Beta virt. eigenvalues -- 3.87130 3.88001 3.90403 3.90796 3.92103 Beta virt. eigenvalues -- 3.95396 3.96257 3.97159 3.97889 3.99582 Beta virt. eigenvalues -- 4.02565 4.04397 4.04977 4.05653 4.06021 Beta virt. eigenvalues -- 4.07318 4.07485 4.09010 4.10295 4.11043 Beta virt. eigenvalues -- 4.12398 4.13962 4.15363 4.17695 4.18281 Beta virt. eigenvalues -- 4.20556 4.22829 4.24052 4.24530 4.26523 Beta virt. eigenvalues -- 4.26826 4.30731 4.30900 4.33437 4.34443 Beta virt. eigenvalues -- 4.35182 4.36562 4.37721 4.40036 4.40809 Beta virt. eigenvalues -- 4.41498 4.43274 4.45923 4.46713 4.47263 Beta virt. eigenvalues -- 4.49643 4.51853 4.53207 4.54763 4.55378 Beta virt. eigenvalues -- 4.56911 4.58663 4.59877 4.60565 4.62155 Beta virt. eigenvalues -- 4.62927 4.63292 4.64504 4.66402 4.68885 Beta virt. eigenvalues -- 4.70745 4.71443 4.73137 4.76285 4.77577 Beta virt. eigenvalues -- 4.79936 4.81388 4.83891 4.86105 4.86966 Beta virt. eigenvalues -- 4.89446 4.91781 4.92908 4.95346 4.96650 Beta virt. eigenvalues -- 4.97395 4.99254 4.99806 5.01474 5.03152 Beta virt. eigenvalues -- 5.03971 5.06069 5.07752 5.08099 5.08436 Beta virt. eigenvalues -- 5.12032 5.14135 5.15294 5.17053 5.18732 Beta virt. eigenvalues -- 5.19906 5.20462 5.21857 5.23106 5.24341 Beta virt. eigenvalues -- 5.26630 5.27748 5.29284 5.31319 5.34027 Beta virt. eigenvalues -- 5.35747 5.39845 5.41280 5.44081 5.47258 Beta virt. eigenvalues -- 5.48162 5.52209 5.53947 5.54912 5.56143 Beta virt. eigenvalues -- 5.58446 5.63097 5.63690 5.67185 5.68762 Beta virt. eigenvalues -- 5.71830 5.77299 5.77801 5.81442 5.85449 Beta virt. eigenvalues -- 5.88336 5.90775 5.92192 5.95663 5.97926 Beta virt. eigenvalues -- 5.99626 6.00709 6.04196 6.05963 6.08723 Beta virt. eigenvalues -- 6.12730 6.18979 6.22158 6.25125 6.25736 Beta virt. eigenvalues -- 6.29081 6.29625 6.33563 6.36423 6.39438 Beta virt. eigenvalues -- 6.43423 6.45028 6.47868 6.50351 6.51694 Beta virt. eigenvalues -- 6.54286 6.57332 6.57764 6.62031 6.64708 Beta virt. eigenvalues -- 6.66167 6.67665 6.69263 6.71785 6.72730 Beta virt. eigenvalues -- 6.77193 6.81137 6.83278 6.84444 6.88737 Beta virt. eigenvalues -- 6.92772 6.93549 6.99033 7.00188 7.03195 Beta virt. eigenvalues -- 7.04092 7.07057 7.10482 7.13274 7.18755 Beta virt. eigenvalues -- 7.19316 7.22719 7.24974 7.27071 7.31582 Beta virt. eigenvalues -- 7.35048 7.41580 7.48706 7.53701 7.63021 Beta virt. eigenvalues -- 7.72456 7.83579 7.83991 7.97630 8.23199 Beta virt. eigenvalues -- 8.33349 8.34751 13.49119 15.20186 15.37207 Beta virt. eigenvalues -- 15.69717 17.28254 17.56581 17.78983 18.13177 Beta virt. eigenvalues -- 19.09702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.344010 0.324977 -0.006693 -0.022270 0.030822 0.016886 2 C 0.324977 6.298838 0.366356 0.529767 -0.255289 -0.174543 3 H -0.006693 0.366356 0.417815 -0.013500 -0.022581 -0.014866 4 H -0.022270 0.529767 -0.013500 0.464589 -0.111697 -0.062033 5 C 0.030822 -0.255289 -0.022581 -0.111697 6.110985 0.462196 6 H 0.016886 -0.174543 -0.014866 -0.062033 0.462196 0.649512 7 C 0.009687 -0.011531 -0.023530 -0.004462 -0.271042 -0.119756 8 H 0.004887 -0.057778 -0.032563 -0.007134 -0.036130 0.019027 9 C -0.001539 0.011013 0.007346 0.006601 0.008975 -0.017318 10 H -0.000348 0.008507 0.000437 0.002154 -0.032415 -0.038045 11 H -0.000520 0.003132 0.001637 0.000095 -0.013128 0.006720 12 C 0.001036 -0.002637 -0.000421 0.000113 -0.041023 -0.000609 13 H -0.000146 0.000194 0.000060 0.000220 0.005478 0.000448 14 H 0.000060 0.000466 -0.000181 0.000031 0.002910 0.001296 15 H 0.000179 -0.000109 0.000021 -0.000082 -0.002956 -0.001281 16 O -0.004356 0.051423 0.026421 0.013607 -0.034738 -0.054025 17 O -0.001599 0.011943 0.012026 -0.017224 -0.133319 0.077823 18 O 0.010844 -0.008341 0.001844 -0.003817 0.008114 0.021517 19 O -0.025050 -0.008301 0.008734 0.000007 0.043850 0.002140 20 H 0.002779 -0.000361 0.000471 -0.000712 -0.020251 -0.000012 7 8 9 10 11 12 1 H 0.009687 0.004887 -0.001539 -0.000348 -0.000520 0.001036 2 C -0.011531 -0.057778 0.011013 0.008507 0.003132 -0.002637 3 H -0.023530 -0.032563 0.007346 0.000437 0.001637 -0.000421 4 H -0.004462 -0.007134 0.006601 0.002154 0.000095 0.000113 5 C -0.271042 -0.036130 0.008975 -0.032415 -0.013128 -0.041023 6 H -0.119756 0.019027 -0.017318 -0.038045 0.006720 -0.000609 7 C 5.658923 0.204865 -0.107936 -0.063583 0.003006 0.025417 8 H 0.204865 0.748550 -0.131969 0.015800 -0.010964 -0.020723 9 C -0.107936 -0.131969 5.932534 0.443208 0.402822 -0.028603 10 H -0.063583 0.015800 0.443208 0.508519 -0.034126 -0.019708 11 H 0.003006 -0.010964 0.402822 -0.034126 0.393688 -0.034833 12 C 0.025417 -0.020723 -0.028603 -0.019708 -0.034833 5.960982 13 H -0.001657 -0.009311 0.011654 -0.004324 -0.000140 0.380770 14 H -0.020055 -0.010883 0.031231 -0.017051 0.006898 0.371813 15 H 0.003040 -0.000406 -0.044154 0.009653 -0.011560 0.430898 16 O 0.010299 0.002888 -0.006661 -0.008379 -0.031346 0.002734 17 O -0.020501 -0.002623 -0.008045 -0.002336 0.009876 -0.001060 18 O -0.075999 -0.068537 0.027423 0.016590 -0.006704 -0.005177 19 O -0.152754 0.034762 0.003020 0.002771 -0.003912 0.001076 20 H 0.012410 0.016135 -0.002465 -0.002064 0.000632 0.003213 13 14 15 16 17 18 1 H -0.000146 0.000060 0.000179 -0.004356 -0.001599 0.010844 2 C 0.000194 0.000466 -0.000109 0.051423 0.011943 -0.008341 3 H 0.000060 -0.000181 0.000021 0.026421 0.012026 0.001844 4 H 0.000220 0.000031 -0.000082 0.013607 -0.017224 -0.003817 5 C 0.005478 0.002910 -0.002956 -0.034738 -0.133319 0.008114 6 H 0.000448 0.001296 -0.001281 -0.054025 0.077823 0.021517 7 C -0.001657 -0.020055 0.003040 0.010299 -0.020501 -0.075999 8 H -0.009311 -0.010883 -0.000406 0.002888 -0.002623 -0.068537 9 C 0.011654 0.031231 -0.044154 -0.006661 -0.008045 0.027423 10 H -0.004324 -0.017051 0.009653 -0.008379 -0.002336 0.016590 11 H -0.000140 0.006898 -0.011560 -0.031346 0.009876 -0.006704 12 C 0.380770 0.371813 0.430898 0.002734 -0.001060 -0.005177 13 H 0.369021 0.014325 -0.010157 -0.000571 0.000354 -0.002085 14 H 0.014325 0.366825 -0.017655 0.000497 -0.000123 -0.012026 15 H -0.010157 -0.017655 0.383778 -0.000133 -0.000157 0.003058 16 O -0.000571 0.000497 -0.000133 8.554240 -0.303364 0.005541 17 O 0.000354 -0.000123 -0.000157 -0.303364 8.793461 -0.001266 18 O -0.002085 -0.012026 0.003058 0.005541 -0.001266 8.786166 19 O -0.000200 -0.000465 -0.000134 0.000580 -0.000071 -0.200360 20 H -0.001380 0.001834 0.000024 0.000411 0.000065 0.011136 19 20 1 H -0.025050 0.002779 2 C -0.008301 -0.000361 3 H 0.008734 0.000471 4 H 0.000007 -0.000712 5 C 0.043850 -0.020251 6 H 0.002140 -0.000012 7 C -0.152754 0.012410 8 H 0.034762 0.016135 9 C 0.003020 -0.002465 10 H 0.002771 -0.002064 11 H -0.003912 0.000632 12 C 0.001076 0.003213 13 H -0.000200 -0.001380 14 H -0.000465 0.001834 15 H -0.000134 0.000024 16 O 0.000580 0.000411 17 O -0.000071 0.000065 18 O -0.200360 0.011136 19 O 8.473766 0.102938 20 H 0.102938 0.743837 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H -0.003405 0.013157 0.002206 0.004391 -0.013518 -0.003630 2 C 0.013157 -0.028501 -0.010455 -0.015773 0.036730 0.021789 3 H 0.002206 -0.010455 -0.000399 -0.002733 0.007325 0.002615 4 H 0.004391 -0.015773 -0.002733 -0.010844 0.021040 0.006056 5 C -0.013518 0.036730 0.007325 0.021040 -0.029224 -0.007139 6 H -0.003630 0.021789 0.002615 0.006056 -0.007139 -0.007051 7 C 0.001071 0.001387 0.002473 -0.002804 -0.032930 -0.004955 8 H -0.000819 0.013279 0.001718 0.001074 -0.002765 -0.002582 9 C 0.000063 -0.005498 -0.000717 -0.000177 0.002140 0.001897 10 H 0.000164 -0.000767 -0.000058 -0.000279 -0.002197 0.000331 11 H -0.000069 -0.001487 -0.000213 -0.000046 0.008073 0.004139 12 C -0.000019 0.001101 0.000293 0.000143 -0.005982 -0.001646 13 H 0.000021 -0.000054 0.000007 -0.000032 -0.000273 -0.000004 14 H 0.000033 -0.000212 -0.000025 -0.000013 -0.001693 0.000036 15 H -0.000008 0.000078 0.000017 0.000015 0.000084 -0.000085 16 O 0.001761 -0.022521 0.000513 -0.008936 0.013318 -0.011569 17 O 0.000081 0.004279 -0.002143 0.004769 -0.003777 0.003092 18 O -0.000253 0.000983 0.000211 0.000189 -0.000107 -0.000365 19 O 0.000149 -0.000739 -0.000134 -0.000099 0.000992 0.000251 20 H 0.000011 -0.000004 -0.000012 -0.000015 -0.000078 0.000023 7 8 9 10 11 12 1 H 0.001071 -0.000819 0.000063 0.000164 -0.000069 -0.000019 2 C 0.001387 0.013279 -0.005498 -0.000767 -0.001487 0.001101 3 H 0.002473 0.001718 -0.000717 -0.000058 -0.000213 0.000293 4 H -0.002804 0.001074 -0.000177 -0.000279 -0.000046 0.000143 5 C -0.032930 -0.002765 0.002140 -0.002197 0.008073 -0.005982 6 H -0.004955 -0.002582 0.001897 0.000331 0.004139 -0.001646 7 C 0.039534 -0.008700 0.000554 0.002768 -0.009789 0.001423 8 H -0.008700 -0.000632 0.005960 0.000985 0.006148 -0.009074 9 C 0.000554 0.005960 -0.001929 -0.000558 -0.002476 0.001040 10 H 0.002768 0.000985 -0.000558 0.001566 -0.003029 0.000317 11 H -0.009789 0.006148 -0.002476 -0.003029 0.013038 -0.006593 12 C 0.001423 -0.009074 0.001040 0.000317 -0.006593 0.011934 13 H -0.000814 -0.000609 0.001178 0.000006 -0.000345 0.000365 14 H 0.000531 -0.000242 -0.003264 -0.000092 -0.002077 0.005436 15 H 0.000374 -0.000509 0.000129 0.000017 -0.000108 -0.000308 16 O 0.024171 -0.004866 0.003396 0.002283 -0.009842 0.002302 17 O -0.002286 0.000672 -0.003022 -0.000303 0.004456 -0.001165 18 O 0.000393 -0.000882 0.000004 -0.000290 0.000158 0.000187 19 O -0.000630 0.000187 -0.000290 -0.000078 -0.000133 0.000262 20 H 0.000060 0.000329 -0.000108 0.000022 0.000025 -0.000099 13 14 15 16 17 18 1 H 0.000021 0.000033 -0.000008 0.001761 0.000081 -0.000253 2 C -0.000054 -0.000212 0.000078 -0.022521 0.004279 0.000983 3 H 0.000007 -0.000025 0.000017 0.000513 -0.002143 0.000211 4 H -0.000032 -0.000013 0.000015 -0.008936 0.004769 0.000189 5 C -0.000273 -0.001693 0.000084 0.013318 -0.003777 -0.000107 6 H -0.000004 0.000036 -0.000085 -0.011569 0.003092 -0.000365 7 C -0.000814 0.000531 0.000374 0.024171 -0.002286 0.000393 8 H -0.000609 -0.000242 -0.000509 -0.004866 0.000672 -0.000882 9 C 0.001178 -0.003264 0.000129 0.003396 -0.003022 0.000004 10 H 0.000006 -0.000092 0.000017 0.002283 -0.000303 -0.000290 11 H -0.000345 -0.002077 -0.000108 -0.009842 0.004456 0.000158 12 C 0.000365 0.005436 -0.000308 0.002302 -0.001165 0.000187 13 H -0.000558 0.000721 0.000262 0.000112 0.000013 -0.000051 14 H 0.000721 0.000772 0.000025 0.000539 -0.000117 -0.000348 15 H 0.000262 0.000025 -0.000120 0.000074 -0.000090 0.000086 16 O 0.000112 0.000539 0.000074 0.455404 -0.159128 0.000426 17 O 0.000013 -0.000117 -0.000090 -0.159128 0.862965 -0.000237 18 O -0.000051 -0.000348 0.000086 0.000426 -0.000237 -0.000770 19 O 0.000025 0.000007 0.000002 -0.000012 0.000069 0.000127 20 H 0.000008 -0.000091 -0.000001 -0.000006 -0.000002 -0.000077 19 20 1 H 0.000149 0.000011 2 C -0.000739 -0.000004 3 H -0.000134 -0.000012 4 H -0.000099 -0.000015 5 C 0.000992 -0.000078 6 H 0.000251 0.000023 7 C -0.000630 0.000060 8 H 0.000187 0.000329 9 C -0.000290 -0.000108 10 H -0.000078 0.000022 11 H -0.000133 0.000025 12 C 0.000262 -0.000099 13 H 0.000025 0.000008 14 H 0.000007 -0.000091 15 H 0.000002 -0.000001 16 O -0.000012 -0.000006 17 O 0.000069 -0.000002 18 O 0.000127 -0.000077 19 O 0.000091 -0.000011 20 H -0.000011 0.000051 Mulliken charges and spin densities: 1 2 1 H 0.316354 0.001388 2 C -1.087726 0.006770 3 H 0.271168 0.000491 4 H 0.225747 -0.004074 5 C 0.301241 -0.009980 6 H 0.224925 0.001204 7 C 0.945160 0.011831 8 H 0.342106 -0.001329 9 C -0.537134 -0.001677 10 H 0.214742 0.000808 11 H 0.318728 -0.000172 12 C -1.023258 -0.000082 13 H 0.247447 -0.000022 14 H 0.280254 -0.000074 15 H 0.258132 -0.000066 16 O -0.225070 0.287418 17 O -0.413858 0.708124 18 O -0.507919 -0.000617 19 O -0.282395 0.000036 20 H 0.131358 0.000023 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 2 C -0.274458 0.004574 5 C 0.526166 -0.008776 7 C 1.287266 0.010502 9 C -0.003664 -0.001040 12 C -0.237426 -0.000244 16 O -0.225070 0.287418 17 O -0.413858 0.708124 18 O -0.507919 -0.000617 19 O -0.151037 0.000059 APT charges: 1 1 H 0.032494 2 C -0.030864 3 H 0.009309 4 H 0.009006 5 C 0.370810 6 H -0.028823 7 C 0.413904 8 H -0.027753 9 C 0.049896 10 H -0.017792 11 H -0.001870 12 C 0.054377 13 H -0.016523 14 H -0.006049 15 H -0.019638 16 O -0.328327 17 O -0.095461 18 O -0.314802 19 O -0.298152 20 H 0.246259 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C 0.019944 5 C 0.341987 7 C 0.386151 9 C 0.030234 12 C 0.012167 16 O -0.328327 17 O -0.095461 18 O -0.314802 19 O -0.051893 Electronic spatial extent (au): = 1445.9889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8698 Y= 0.5644 Z= -0.4685 Tot= 2.9621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.4020 YY= -55.4885 ZZ= -54.0412 XY= 3.3260 XZ= 3.5680 YZ= -2.7029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7581 YY= 0.1554 ZZ= 1.6027 XY= 3.3260 XZ= 3.5680 YZ= -2.7029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0171 YYY= 3.0196 ZZZ= -1.6174 XYY= -8.2225 XXY= 23.9253 XXZ= -4.9044 XZZ= 0.7348 YZZ= 2.4793 YYZ= -2.2108 XYZ= 4.6507 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1052.6262 YYYY= -651.4193 ZZZZ= -116.4155 XXXY= -33.3847 XXXZ= 11.0304 YYYX= -35.8873 YYYZ= -9.6855 ZZZX= -0.1901 ZZZY= -2.9861 XXYY= -264.2338 XXZZ= -191.6249 YYZZ= -126.3771 XXYZ= -17.1768 YYXZ= 9.7897 ZZXY= -11.3132 N-N= 5.012015392432D+02 E-N=-2.169265809162D+03 KE= 4.950141556238D+02 Exact polarizability: 94.037 -2.203 87.946 2.993 -2.461 69.422 Approx polarizability: 90.746 -5.265 88.575 2.902 -3.126 82.680 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) -0.00002 -0.08456 -0.03017 -0.02821 2 C(13) 0.00580 6.52304 2.32758 2.17585 3 H(1) -0.00015 -0.67448 -0.24067 -0.22498 4 H(1) -0.00028 -1.26429 -0.45113 -0.42172 5 C(13) -0.00985 -11.07095 -3.95039 -3.69287 6 H(1) 0.00251 11.23526 4.00902 3.74768 7 C(13) 0.00025 0.28192 0.10060 0.09404 8 H(1) -0.00008 -0.33652 -0.12008 -0.11225 9 C(13) 0.00015 0.16543 0.05903 0.05518 10 H(1) 0.00016 0.71069 0.25359 0.23706 11 H(1) 0.00017 0.77992 0.27830 0.26015 12 C(13) -0.00005 -0.05856 -0.02090 -0.01953 13 H(1) 0.00002 0.07654 0.02731 0.02553 14 H(1) 0.00006 0.27672 0.09874 0.09230 15 H(1) 0.00001 0.02873 0.01025 0.00958 16 O(17) 0.04044 -24.51666 -8.74815 -8.17788 17 O(17) 0.03943 -23.90329 -8.52929 -7.97328 18 O(17) -0.00040 0.24061 0.08585 0.08026 19 O(17) 0.00007 -0.04300 -0.01534 -0.01434 20 H(1) 0.00001 0.04013 0.01432 0.01339 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.001286 0.003922 -0.002636 2 Atom -0.005384 0.021386 -0.016002 3 Atom -0.004381 0.007301 -0.002920 4 Atom -0.005449 0.013054 -0.007605 5 Atom 0.003006 0.004237 -0.007243 6 Atom 0.000818 -0.004839 0.004020 7 Atom 0.009470 -0.004391 -0.005080 8 Atom 0.006404 -0.003001 -0.003404 9 Atom 0.006741 -0.003444 -0.003297 10 Atom 0.003330 -0.002586 -0.000744 11 Atom 0.008579 -0.002595 -0.005984 12 Atom 0.002559 -0.001225 -0.001334 13 Atom 0.002162 -0.001137 -0.001025 14 Atom 0.001748 -0.000876 -0.000872 15 Atom 0.001565 -0.000647 -0.000918 16 Atom -0.412831 0.540538 -0.127707 17 Atom -0.751454 1.011512 -0.260058 18 Atom 0.000002 0.000582 -0.000584 19 Atom 0.001053 0.000371 -0.001423 20 Atom 0.000901 -0.000044 -0.000857 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.003054 -0.001509 0.002694 2 Atom 0.010233 0.001234 0.004693 3 Atom -0.003194 0.000808 -0.004095 4 Atom -0.000592 0.000951 0.004203 5 Atom -0.009952 -0.005467 0.008651 6 Atom -0.007249 -0.010693 0.009279 7 Atom -0.005940 0.000494 0.000216 8 Atom -0.003830 0.003355 -0.001498 9 Atom -0.000231 -0.003103 0.000952 10 Atom 0.000559 -0.002800 -0.000401 11 Atom 0.006372 -0.001973 -0.001107 12 Atom 0.000543 0.000013 -0.000032 13 Atom 0.000580 0.000849 0.000125 14 Atom -0.000039 -0.000121 -0.000006 15 Atom 0.000829 -0.000147 -0.000056 16 Atom 0.734022 -0.570408 -0.945932 17 Atom 1.402554 -0.989334 -1.753492 18 Atom -0.000583 0.001123 0.000250 19 Atom -0.002128 -0.000045 0.000002 20 Atom -0.001161 0.000155 -0.000086 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0037 -1.994 -0.711 -0.665 0.3259 -0.1954 0.9250 1 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.8546 0.4793 -0.1998 Bcc 0.0064 3.405 1.215 1.136 -0.4043 0.8556 0.3232 Baa -0.0166 -2.225 -0.794 -0.742 0.0036 -0.1236 0.9923 2 C(13) Bbb -0.0088 -1.185 -0.423 -0.395 0.9483 -0.3145 -0.0426 Bcc 0.0254 3.411 1.217 1.138 0.3174 0.9412 0.1161 Baa -0.0052 -2.801 -0.999 -0.934 0.9265 0.3069 0.2180 3 H(1) Bbb -0.0043 -2.276 -0.812 -0.759 -0.2980 0.2444 0.9227 Bcc 0.0095 5.077 1.811 1.693 -0.2299 0.9198 -0.3179 Baa -0.0088 -4.673 -1.668 -1.559 -0.3022 -0.1882 0.9345 4 H(1) Bbb -0.0051 -2.735 -0.976 -0.912 0.9530 -0.0384 0.3005 Bcc 0.0139 7.408 2.643 2.471 -0.0206 0.9814 0.1910 Baa -0.0119 -1.595 -0.569 -0.532 0.0129 -0.4666 0.8844 5 C(13) Bbb -0.0058 -0.776 -0.277 -0.259 0.7906 0.5463 0.2767 Bcc 0.0177 2.371 0.846 0.791 -0.6122 0.6956 0.3759 Baa -0.0107 -5.732 -2.045 -1.912 0.1217 0.8777 -0.4635 6 H(1) Bbb -0.0083 -4.421 -1.578 -1.475 0.8066 0.1847 0.5615 Bcc 0.0190 10.153 3.623 3.387 -0.5785 0.4422 0.6855 Baa -0.0067 -0.896 -0.320 -0.299 0.3423 0.9112 -0.2291 7 C(13) Bbb -0.0050 -0.671 -0.239 -0.224 0.0582 0.2228 0.9731 Bcc 0.0117 1.567 0.559 0.523 0.9378 -0.3464 0.0232 Baa -0.0047 -2.515 -0.897 -0.839 -0.0019 0.6559 0.7549 8 H(1) Bbb -0.0041 -2.213 -0.790 -0.738 0.4346 0.6804 -0.5901 Bcc 0.0089 4.728 1.687 1.577 0.9006 -0.3269 0.2863 Baa -0.0047 -0.637 -0.227 -0.212 0.2068 -0.5535 0.8068 9 C(13) Bbb -0.0029 -0.389 -0.139 -0.130 0.1881 0.8317 0.5224 Bcc 0.0076 1.026 0.366 0.342 0.9601 -0.0437 -0.2761 Baa -0.0027 -1.424 -0.508 -0.475 0.0119 0.9754 0.2201 10 H(1) Bbb -0.0021 -1.146 -0.409 -0.382 0.4620 -0.2006 0.8639 Bcc 0.0048 2.571 0.917 0.857 0.8868 0.0914 -0.4530 Baa -0.0063 -3.369 -1.202 -1.124 0.0188 0.2554 0.9666 11 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 -0.4293 0.8752 -0.2230 Bcc 0.0118 6.271 2.238 2.092 0.9030 0.4108 -0.1261 Baa -0.0014 -0.182 -0.065 -0.061 -0.0755 0.5236 0.8486 12 C(13) Bbb -0.0013 -0.172 -0.061 -0.057 -0.1171 0.8405 -0.5290 Bcc 0.0026 0.354 0.126 0.118 0.9902 0.1393 0.0022 Baa -0.0013 -0.670 -0.239 -0.223 -0.2844 0.6677 0.6880 13 H(1) Bbb -0.0012 -0.650 -0.232 -0.217 0.0476 0.7265 -0.6855 Bcc 0.0025 1.319 0.471 0.440 0.9575 0.1622 0.2384 Baa -0.0009 -0.472 -0.169 -0.158 0.0436 0.6782 0.7336 14 H(1) Bbb -0.0009 -0.464 -0.165 -0.155 -0.0205 0.7347 -0.6781 Bcc 0.0018 0.936 0.334 0.312 0.9988 -0.0146 -0.0459 Baa -0.0009 -0.497 -0.177 -0.166 -0.1442 0.5773 0.8037 15 H(1) Bbb -0.0009 -0.490 -0.175 -0.163 -0.2865 0.7530 -0.5923 Bcc 0.0019 0.987 0.352 0.329 0.9472 0.3157 -0.0568 Baa -0.8583 62.106 22.161 20.716 0.7753 0.0201 0.6313 16 O(17) Bbb -0.7733 55.956 19.966 18.665 -0.4773 0.6732 0.5647 Bcc 1.6316 -118.062 -42.127 -39.381 0.4137 0.7391 -0.5315 Baa -1.5327 110.903 39.573 36.993 0.9055 -0.2784 0.3204 17 O(17) Bbb -1.4890 107.744 38.446 35.939 -0.0931 0.6061 0.7899 Bcc 3.0217 -218.647 -78.019 -72.933 0.4141 0.7451 -0.5229 Baa -0.0016 0.115 0.041 0.038 -0.6164 -0.2509 0.7464 18 O(17) Bbb 0.0005 -0.035 -0.013 -0.012 0.3551 0.7575 0.5478 Bcc 0.0011 -0.080 -0.029 -0.027 0.7028 -0.6027 0.3778 Baa -0.0015 0.106 0.038 0.035 0.5354 0.6207 0.5728 19 O(17) Bbb -0.0014 0.102 0.036 0.034 -0.3664 -0.4404 0.8197 Bcc 0.0029 -0.207 -0.074 -0.069 0.7610 -0.6487 -0.0084 Baa -0.0009 -0.466 -0.166 -0.156 -0.2137 -0.1994 0.9563 20 H(1) Bbb -0.0008 -0.438 -0.156 -0.146 0.5184 0.8066 0.2840 Bcc 0.0017 0.904 0.323 0.302 0.8280 -0.5565 0.0690 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0007 0.0004 0.0008 4.9555 6.8369 11.7574 Low frequencies --- 54.0262 74.4013 90.1699 Diagonal vibrational polarizability: 15.9820275 30.3624338 46.4953948 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 -- 54.0194 74.4009 90.1672 Red. masses -- 4.0301 8.0829 2.2685 Frc consts -- 0.0069 0.0264 0.0109 IR Inten -- 2.0596 0.9906 0.1644 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.12 0.42 -0.04 0.07 0.13 0.06 0.02 -0.09 2 6 -0.02 -0.01 0.31 -0.02 0.14 0.05 0.01 -0.02 -0.07 3 1 0.00 0.16 0.35 -0.04 0.24 0.08 -0.01 -0.07 -0.08 4 1 -0.03 -0.04 0.33 -0.02 0.15 0.04 0.02 -0.04 -0.11 5 6 -0.01 -0.06 0.08 0.03 0.10 -0.07 -0.02 0.01 0.01 6 1 0.01 -0.23 0.03 0.11 -0.02 -0.11 0.00 0.06 0.02 7 6 0.00 -0.03 0.04 0.02 0.06 -0.01 -0.03 0.02 0.05 8 1 0.06 -0.12 0.03 -0.03 0.02 -0.01 -0.04 -0.02 0.05 9 6 -0.05 0.02 0.13 0.12 0.04 0.06 -0.04 0.04 0.11 10 1 -0.12 0.12 0.12 0.08 0.11 0.06 -0.27 0.20 0.10 11 1 -0.03 -0.01 0.24 0.21 0.08 0.15 0.07 0.05 0.38 12 6 -0.01 -0.03 0.07 0.18 -0.15 0.03 0.11 -0.13 -0.14 13 1 0.06 -0.14 0.07 0.23 -0.26 0.04 0.38 -0.37 -0.12 14 1 -0.02 0.00 -0.06 0.09 -0.19 -0.09 0.02 -0.09 -0.49 15 1 -0.04 0.01 0.14 0.25 -0.14 0.11 0.05 -0.06 -0.02 16 8 -0.02 0.07 -0.09 0.04 0.23 -0.22 -0.08 -0.05 0.04 17 8 0.02 0.04 -0.20 -0.28 -0.43 0.15 -0.01 0.03 -0.06 18 8 -0.01 0.04 -0.09 -0.01 0.02 -0.01 -0.02 0.04 0.03 19 8 0.08 -0.03 -0.18 -0.04 0.03 0.00 0.07 0.06 0.05 20 1 0.11 -0.03 -0.26 -0.04 0.01 0.00 0.08 0.11 0.02 4 5 6 A A A Frequencies -- 117.1512 187.7213 213.5036 Red. masses -- 4.6165 2.2205 1.7243 Frc consts -- 0.0373 0.0461 0.0463 IR Inten -- 3.2859 2.3894 0.5087 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.01 0.05 0.08 0.04 -0.08 0.00 0.03 0.03 2 6 -0.02 0.01 0.00 0.12 -0.03 0.04 -0.09 0.05 -0.06 3 1 -0.02 0.07 0.02 0.26 -0.10 0.01 -0.30 0.04 -0.04 4 1 -0.02 -0.07 -0.01 0.08 -0.07 0.17 -0.04 0.08 -0.26 5 6 -0.08 0.02 -0.05 0.00 0.03 0.06 0.01 0.02 0.04 6 1 -0.14 0.02 -0.04 -0.05 0.04 0.07 0.10 0.06 0.04 7 6 -0.06 -0.02 -0.11 0.00 0.08 0.01 0.01 -0.04 0.10 8 1 -0.03 -0.07 -0.12 0.04 0.09 0.01 0.03 -0.08 0.09 9 6 0.02 -0.04 -0.05 0.09 0.02 -0.05 -0.02 -0.04 0.06 10 1 0.17 -0.05 -0.05 0.16 -0.08 -0.04 -0.08 -0.10 0.05 11 1 0.03 -0.01 -0.15 0.13 0.10 -0.16 -0.02 -0.04 0.04 12 6 -0.04 -0.14 0.15 0.08 -0.07 0.02 0.01 0.05 -0.06 13 1 -0.22 -0.07 0.14 -0.05 0.33 0.00 0.02 0.53 -0.09 14 1 -0.08 -0.24 0.31 -0.06 -0.33 0.39 -0.08 -0.15 0.26 15 1 0.13 -0.21 0.15 0.35 -0.28 -0.27 0.11 -0.15 -0.48 16 8 -0.02 0.02 0.00 -0.11 -0.07 0.08 -0.01 0.04 0.00 17 8 -0.03 0.08 0.05 -0.04 -0.02 -0.08 -0.02 -0.02 -0.02 18 8 -0.14 -0.08 -0.15 -0.05 0.05 -0.02 -0.01 -0.01 0.03 19 8 0.30 0.13 0.14 -0.07 0.04 -0.04 0.10 -0.05 -0.03 20 1 0.41 0.34 -0.16 -0.05 -0.04 -0.11 0.16 -0.08 -0.18 7 8 9 A A A Frequencies -- 227.3019 264.3599 285.7580 Red. masses -- 1.4457 2.1229 1.9204 Frc consts -- 0.0440 0.0874 0.0924 IR Inten -- 61.0026 40.4464 13.9193 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.04 0.05 0.02 0.08 -0.02 -0.08 0.07 -0.25 2 6 -0.04 -0.02 0.01 0.00 0.06 -0.01 0.08 -0.02 -0.01 3 1 -0.07 0.02 0.02 -0.05 0.01 -0.02 0.39 -0.16 -0.08 4 1 -0.04 -0.01 -0.01 0.01 0.07 -0.06 0.01 0.01 0.29 5 6 -0.02 -0.03 -0.02 0.00 0.07 0.08 0.02 0.00 -0.02 6 1 -0.03 -0.04 -0.03 0.02 0.11 0.09 0.03 -0.02 -0.02 7 6 -0.03 0.00 -0.01 0.03 -0.01 0.03 0.01 -0.03 -0.02 8 1 -0.07 0.04 0.00 0.10 -0.01 0.03 0.01 -0.12 -0.02 9 6 -0.03 0.00 -0.01 0.09 -0.05 -0.04 -0.05 0.04 0.12 10 1 -0.02 -0.01 -0.01 0.16 -0.16 -0.03 -0.17 0.20 0.11 11 1 0.00 0.02 -0.01 0.06 -0.03 -0.17 -0.05 -0.04 0.30 12 6 -0.01 -0.08 0.00 0.05 0.09 0.00 0.00 0.07 -0.01 13 1 -0.05 0.07 -0.01 0.07 -0.15 0.02 0.07 0.32 -0.02 14 1 -0.10 -0.21 0.12 0.21 0.31 -0.18 -0.06 -0.03 0.11 15 1 0.12 -0.17 -0.11 -0.17 0.25 0.21 0.03 -0.03 -0.25 16 8 0.02 -0.01 -0.02 -0.09 0.01 0.07 0.06 0.03 -0.04 17 8 0.00 0.02 0.03 -0.05 -0.03 -0.07 0.03 -0.01 0.00 18 8 0.08 0.06 0.04 -0.07 -0.08 -0.04 -0.11 -0.09 -0.08 19 8 0.04 0.00 -0.08 0.06 -0.07 -0.05 -0.04 -0.01 0.04 20 1 -0.26 0.45 0.74 -0.15 0.39 0.53 -0.15 0.26 0.34 10 11 12 A A A Frequencies -- 306.4172 348.8468 373.7065 Red. masses -- 1.8728 2.1449 3.2903 Frc consts -- 0.1036 0.1538 0.2707 IR Inten -- 2.4472 0.4983 1.0254 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.15 -0.42 0.55 -0.08 0.37 -0.41 -0.13 -0.02 2 6 0.06 -0.01 -0.02 0.18 -0.05 0.01 -0.15 -0.02 0.06 3 1 0.55 -0.26 -0.14 -0.11 0.23 0.12 0.09 0.04 0.05 4 1 -0.05 0.01 0.44 0.26 -0.40 -0.34 -0.23 0.13 0.36 5 6 -0.03 0.03 0.00 -0.03 0.01 -0.07 -0.07 -0.06 -0.13 6 1 -0.02 0.02 -0.01 -0.03 -0.02 -0.08 -0.16 -0.07 -0.12 7 6 -0.04 -0.01 0.05 -0.03 0.00 -0.01 0.01 -0.03 -0.10 8 1 -0.09 0.03 0.06 -0.10 -0.02 0.00 -0.10 -0.07 -0.10 9 6 -0.02 -0.06 -0.03 0.02 -0.01 0.03 0.13 0.03 0.06 10 1 0.02 -0.16 -0.02 0.00 0.02 0.03 0.12 0.17 0.06 11 1 -0.02 -0.02 -0.12 0.01 -0.01 0.05 0.13 0.00 0.15 12 6 -0.03 -0.03 -0.02 0.03 0.04 -0.01 0.17 0.13 0.02 13 1 -0.03 -0.09 -0.01 0.06 0.09 -0.01 0.23 0.28 0.01 14 1 0.00 0.02 -0.06 0.04 0.05 0.00 0.22 0.16 0.07 15 1 -0.08 0.01 0.04 -0.01 0.03 -0.07 0.07 0.12 -0.13 16 8 -0.03 0.09 -0.04 -0.05 0.02 -0.06 -0.10 -0.12 -0.03 17 8 -0.07 0.06 0.02 -0.09 0.11 0.08 -0.09 0.08 0.04 18 8 0.04 0.02 0.10 -0.02 -0.04 0.03 0.11 -0.02 0.00 19 8 0.09 -0.08 -0.04 -0.01 -0.08 -0.02 0.02 -0.01 0.03 20 1 0.11 -0.12 -0.12 -0.03 -0.04 0.04 0.05 -0.10 -0.03 13 14 15 A A A Frequencies -- 422.2390 485.9055 536.9637 Red. masses -- 3.4965 4.1474 3.6030 Frc consts -- 0.3673 0.5769 0.6121 IR Inten -- 1.4652 4.1586 4.6990 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.11 0.15 -0.13 -0.08 0.18 -0.05 -0.04 -0.07 2 6 0.07 0.22 0.04 0.03 0.14 0.03 -0.07 -0.09 -0.01 3 1 0.16 0.42 0.09 0.17 0.45 0.10 -0.15 -0.23 -0.04 4 1 0.05 0.17 0.14 -0.03 0.16 0.24 -0.05 -0.02 -0.10 5 6 0.03 0.15 -0.08 0.01 0.06 -0.20 -0.03 -0.04 0.06 6 1 -0.09 0.27 -0.03 0.05 0.11 -0.19 -0.09 -0.11 0.04 7 6 0.05 -0.02 -0.13 -0.16 0.06 0.08 -0.01 0.15 -0.05 8 1 -0.01 -0.01 -0.12 -0.39 0.08 0.11 0.02 0.38 -0.03 9 6 -0.10 0.05 -0.01 0.01 -0.02 0.02 0.01 0.28 -0.11 10 1 -0.23 0.31 -0.01 0.10 -0.23 0.03 -0.04 0.48 -0.11 11 1 -0.14 -0.08 0.27 0.05 0.09 -0.19 0.04 0.24 0.10 12 6 -0.11 -0.06 -0.01 0.02 0.02 -0.01 0.04 0.03 0.02 13 1 -0.16 -0.04 -0.01 0.10 0.02 -0.01 -0.09 -0.10 0.03 14 1 -0.21 -0.18 0.05 0.05 0.07 -0.07 -0.12 -0.13 0.04 15 1 0.05 -0.12 -0.01 -0.07 0.04 -0.04 0.33 -0.02 0.19 16 8 -0.08 -0.05 0.11 0.09 -0.19 -0.03 0.04 0.02 -0.01 17 8 -0.01 -0.04 -0.05 0.13 -0.06 0.02 0.03 -0.02 -0.01 18 8 0.14 -0.09 0.01 -0.20 0.06 0.12 -0.09 -0.07 0.09 19 8 0.02 -0.11 0.03 0.05 -0.05 -0.06 0.08 -0.20 -0.01 20 1 0.02 -0.18 0.05 0.06 0.11 -0.09 0.09 -0.07 -0.03 16 17 18 A A A Frequencies -- 590.9350 773.7285 876.4110 Red. masses -- 3.3657 1.3088 2.9194 Frc consts -- 0.6925 0.4616 1.3212 IR Inten -- 9.1160 1.0324 6.9065 Atom AN X Y Z X Y Z X Y Z 1 1 -0.26 -0.13 -0.01 -0.01 0.01 -0.02 0.33 0.65 -0.26 2 6 0.02 0.05 0.00 0.01 0.01 0.00 0.00 0.16 0.06 3 1 -0.06 0.06 0.01 -0.03 -0.02 0.00 -0.03 -0.31 -0.06 4 1 0.00 0.42 0.06 0.01 0.05 -0.02 0.07 -0.08 -0.21 5 6 0.21 -0.06 0.01 0.01 0.00 0.01 -0.16 0.07 0.17 6 1 0.51 -0.15 -0.06 0.02 -0.03 0.01 -0.11 -0.24 0.07 7 6 0.16 0.05 0.14 0.01 0.00 -0.02 -0.03 -0.01 0.00 8 1 0.32 0.07 0.13 0.03 0.16 0.00 0.10 -0.03 -0.02 9 6 -0.03 0.06 -0.04 0.05 -0.09 -0.07 -0.01 0.00 0.00 10 1 -0.07 -0.06 -0.04 -0.37 0.32 -0.08 0.00 0.00 0.00 11 1 -0.08 0.02 -0.07 0.18 -0.18 0.51 0.01 0.03 -0.02 12 6 -0.07 -0.03 -0.01 0.01 -0.03 -0.02 0.02 0.00 0.01 13 1 -0.14 -0.15 -0.01 -0.36 0.07 -0.03 0.02 0.01 0.01 14 1 -0.16 -0.12 -0.03 0.30 0.15 0.29 0.02 0.01 0.01 15 1 0.10 -0.05 0.11 -0.16 0.07 0.08 0.01 0.01 0.01 16 8 -0.07 -0.13 -0.12 0.00 -0.01 -0.01 0.05 -0.17 -0.16 17 8 -0.11 0.11 0.08 0.00 0.00 0.00 0.02 0.01 0.03 18 8 -0.05 -0.04 -0.04 -0.04 0.03 0.05 0.05 0.00 -0.03 19 8 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.02 0.02 20 1 -0.01 0.05 0.02 0.01 0.04 -0.03 -0.01 -0.04 0.03 19 20 21 A A A Frequencies -- 900.6707 957.4254 966.0678 Red. masses -- 1.6314 2.2589 2.3889 Frc consts -- 0.7797 1.2200 1.3136 IR Inten -- 3.3378 16.2322 16.8410 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.03 0.12 0.02 -0.10 0.09 -0.09 -0.08 -0.01 2 6 -0.07 -0.04 -0.03 -0.08 -0.08 -0.01 0.04 0.00 0.00 3 1 0.24 0.23 0.01 0.09 0.06 0.01 -0.08 -0.02 0.01 4 1 -0.13 -0.48 0.20 -0.11 -0.33 0.13 0.05 0.24 -0.04 5 6 -0.09 0.06 -0.04 -0.04 0.11 0.00 0.03 -0.03 -0.01 6 1 0.10 0.24 -0.01 0.04 0.20 0.01 0.01 -0.07 -0.01 7 6 0.05 -0.04 0.14 0.10 0.15 0.01 -0.14 0.10 0.07 8 1 0.13 -0.18 0.12 0.24 0.27 0.01 -0.17 -0.19 0.04 9 6 -0.01 0.04 -0.04 0.09 -0.03 0.07 -0.02 0.03 0.03 10 1 -0.26 -0.10 -0.05 0.25 0.10 0.07 -0.21 -0.23 0.02 11 1 0.03 0.05 0.03 0.15 0.03 0.07 0.33 0.38 -0.05 12 6 0.04 0.04 -0.04 -0.14 -0.09 -0.01 0.02 -0.05 -0.05 13 1 -0.31 -0.14 -0.04 0.10 0.15 -0.01 -0.34 0.07 -0.06 14 1 0.01 -0.06 0.15 0.00 0.09 -0.13 0.34 0.15 0.24 15 1 0.30 0.05 0.27 -0.53 -0.06 -0.31 -0.22 0.09 0.08 16 8 0.02 -0.01 -0.01 0.02 -0.03 -0.03 -0.01 0.02 0.02 17 8 0.02 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 8 0.02 -0.02 -0.03 0.01 0.02 -0.04 0.08 0.06 -0.16 19 8 -0.01 0.02 0.00 0.00 -0.05 0.03 0.00 -0.12 0.09 20 1 -0.02 -0.01 0.03 0.01 0.00 0.02 0.01 -0.04 0.06 22 23 24 A A A Frequencies -- 1032.1982 1064.0509 1077.1406 Red. masses -- 3.5225 1.8196 2.7711 Frc consts -- 2.2112 1.2138 1.8943 IR Inten -- 0.7909 0.5575 24.6095 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.08 0.09 -0.14 -0.06 -0.09 0.25 0.35 -0.06 2 6 -0.01 0.00 -0.04 0.02 -0.07 0.06 -0.04 0.11 0.00 3 1 0.13 0.21 0.00 -0.26 -0.31 0.02 0.21 0.03 -0.05 4 1 -0.05 -0.10 0.11 0.06 0.23 -0.12 -0.02 -0.29 -0.05 5 6 0.01 -0.01 0.04 -0.01 0.11 -0.04 0.03 -0.17 -0.05 6 1 0.19 0.10 0.04 -0.31 0.00 -0.04 0.13 -0.22 -0.07 7 6 0.03 -0.06 -0.05 0.06 0.01 -0.03 0.03 -0.16 0.01 8 1 0.29 0.19 -0.05 -0.17 -0.21 -0.02 0.00 -0.30 0.00 9 6 -0.09 -0.10 -0.08 0.11 -0.05 0.08 0.16 0.11 0.02 10 1 -0.05 0.11 -0.08 -0.05 -0.17 0.07 0.33 0.23 0.03 11 1 -0.37 -0.40 0.05 -0.06 -0.20 0.06 0.26 0.19 0.03 12 6 0.09 0.05 0.08 -0.07 0.07 -0.08 -0.12 -0.02 -0.07 13 1 0.36 0.00 0.10 -0.28 -0.24 -0.07 -0.20 -0.03 -0.07 14 1 -0.05 -0.04 -0.09 -0.31 -0.19 0.00 -0.13 -0.03 -0.06 15 1 0.21 -0.04 -0.02 0.33 0.01 0.18 -0.11 -0.01 -0.04 16 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.03 0.05 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 8 -0.05 0.27 -0.08 -0.02 0.07 -0.01 -0.06 0.10 0.01 19 8 -0.01 -0.18 0.12 0.00 -0.04 0.03 -0.01 -0.04 0.03 20 1 0.04 0.16 -0.01 0.01 0.06 -0.01 0.01 0.10 -0.02 25 26 27 A A A Frequencies -- 1108.5398 1150.1705 1174.7033 Red. masses -- 2.0893 2.4498 1.9799 Frc consts -- 1.5127 1.9094 1.6097 IR Inten -- 10.0929 8.9098 7.0437 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 -0.45 0.16 0.01 0.08 -0.06 -0.04 -0.07 0.02 2 6 0.09 -0.04 -0.09 -0.05 -0.08 0.10 0.03 0.03 -0.05 3 1 -0.05 0.37 0.04 -0.13 -0.43 0.01 0.02 0.19 0.00 4 1 0.02 0.36 0.18 -0.01 -0.18 -0.08 0.01 0.11 0.03 5 6 -0.07 0.05 0.17 0.13 0.19 -0.03 -0.08 -0.07 0.00 6 1 0.03 0.25 0.21 0.32 0.22 -0.05 -0.56 -0.09 0.05 7 6 -0.07 -0.14 -0.03 0.02 -0.13 -0.08 0.19 0.00 -0.06 8 1 0.05 -0.26 -0.05 -0.08 -0.38 -0.10 0.29 -0.07 -0.07 9 6 0.06 0.06 -0.01 -0.09 0.09 -0.02 -0.08 0.06 0.08 10 1 0.19 0.21 -0.01 0.04 -0.04 -0.02 -0.04 -0.36 0.08 11 1 0.16 0.15 0.00 0.00 0.23 -0.18 -0.13 0.11 -0.21 12 6 -0.04 0.00 -0.02 0.05 -0.07 0.01 0.05 -0.07 -0.03 13 1 -0.05 0.00 -0.02 -0.02 0.16 0.00 -0.19 0.09 -0.04 14 1 -0.05 -0.01 -0.04 0.31 0.15 0.10 0.30 0.10 0.18 15 1 -0.03 0.00 -0.02 -0.22 0.03 -0.03 -0.17 0.06 0.07 16 8 0.04 -0.03 -0.06 0.01 -0.03 0.00 0.02 0.01 0.00 17 8 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.01 18 8 0.01 0.02 0.03 -0.03 0.04 0.05 -0.05 0.03 0.06 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 0.00 0.01 0.07 -0.04 0.01 0.08 -0.04 28 29 30 A A A Frequencies -- 1202.2585 1277.0538 1290.6919 Red. masses -- 2.3530 7.0437 1.5180 Frc consts -- 2.0038 6.7681 1.4900 IR Inten -- 0.2271 8.2820 11.7927 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.04 -0.12 0.10 0.07 0.03 -0.09 0.02 -0.11 2 6 0.07 -0.02 0.05 -0.03 0.02 -0.02 0.04 -0.01 0.04 3 1 -0.23 -0.17 0.03 0.08 0.07 -0.01 -0.12 -0.07 0.03 4 1 0.10 0.29 -0.12 -0.04 -0.08 0.04 0.06 0.15 -0.08 5 6 -0.11 0.03 -0.13 0.04 -0.03 0.02 -0.09 0.01 -0.07 6 1 -0.42 -0.03 -0.10 -0.26 -0.06 0.05 0.32 -0.02 -0.14 7 6 0.08 -0.07 0.19 0.03 0.06 0.03 -0.03 -0.06 0.04 8 1 0.08 -0.19 0.18 -0.47 -0.15 0.05 0.34 0.51 0.06 9 6 0.00 0.05 -0.15 0.03 0.00 -0.05 -0.04 -0.01 0.06 10 1 -0.07 0.26 -0.15 -0.33 -0.14 -0.07 0.45 0.23 0.08 11 1 0.06 0.01 0.12 0.12 0.02 0.10 -0.12 -0.03 -0.07 12 6 -0.02 -0.04 0.09 -0.02 0.01 0.06 0.02 -0.01 -0.07 13 1 0.35 0.15 0.09 0.17 0.01 0.06 -0.18 -0.01 -0.07 14 1 0.02 0.10 -0.18 -0.10 0.01 -0.13 0.10 -0.02 0.16 15 1 -0.17 -0.09 -0.21 -0.01 -0.06 -0.12 0.04 0.07 0.15 16 8 -0.01 0.02 0.01 0.41 -0.10 0.16 0.06 0.00 0.05 17 8 0.02 -0.01 0.00 -0.39 0.09 -0.17 -0.05 0.01 -0.03 18 8 0.00 0.01 -0.03 0.00 0.00 -0.02 0.01 0.00 -0.02 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 31 32 33 A A A Frequencies -- 1318.7563 1338.3474 1367.1767 Red. masses -- 1.2112 1.1782 1.2880 Frc consts -- 1.2410 1.2434 1.4185 IR Inten -- 5.4028 10.8498 0.3197 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.02 -0.05 0.02 0.06 -0.02 0.04 0.15 -0.11 2 6 0.02 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.01 0.05 3 1 -0.05 0.03 0.01 0.03 -0.08 0.00 0.03 -0.02 0.04 4 1 0.01 0.04 0.00 0.03 0.01 -0.09 0.05 0.14 -0.15 5 6 -0.06 0.02 -0.03 0.05 -0.04 -0.02 -0.02 -0.10 -0.03 6 1 0.35 -0.31 -0.18 -0.28 0.50 0.17 0.12 0.66 0.16 7 6 -0.01 0.02 -0.06 0.00 -0.07 -0.01 -0.04 0.08 -0.01 8 1 0.53 -0.19 -0.13 0.13 0.44 0.02 0.34 -0.43 -0.09 9 6 0.00 -0.04 0.00 -0.03 -0.03 0.02 0.03 0.00 -0.01 10 1 -0.31 -0.21 -0.01 -0.10 -0.13 0.01 0.00 0.04 -0.01 11 1 0.34 0.26 0.03 0.43 0.37 0.03 -0.19 -0.19 0.00 12 6 -0.02 0.04 0.04 -0.02 0.04 0.01 0.02 -0.01 0.00 13 1 0.12 -0.05 0.05 0.10 -0.06 0.02 -0.08 0.00 -0.01 14 1 -0.13 -0.03 -0.08 -0.09 -0.02 -0.01 -0.02 -0.03 -0.03 15 1 0.06 -0.03 -0.06 0.12 -0.02 0.01 -0.07 0.01 -0.03 16 8 0.01 0.01 0.03 0.00 -0.01 -0.03 0.02 0.00 -0.01 17 8 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 8 -0.01 0.00 0.04 0.00 0.00 -0.01 -0.01 0.00 0.02 19 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.01 -0.01 0.01 0.06 -0.04 -0.02 -0.12 0.07 34 35 36 A A A Frequencies -- 1390.9980 1406.0945 1421.2060 Red. masses -- 1.3582 1.2053 1.2340 Frc consts -- 1.5484 1.4040 1.4686 IR Inten -- 0.8964 46.1805 11.5766 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.06 0.11 -0.02 0.03 -0.06 0.15 0.20 -0.15 2 6 -0.02 0.01 -0.02 0.01 0.00 0.01 -0.02 -0.06 0.01 3 1 0.07 -0.05 -0.04 -0.04 0.04 0.02 0.06 0.25 0.08 4 1 -0.03 -0.10 0.03 0.01 0.01 -0.01 0.00 0.23 -0.04 5 6 0.07 0.03 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.01 6 1 -0.38 -0.16 0.00 0.14 0.10 0.02 0.14 0.02 -0.01 7 6 -0.02 0.06 0.03 0.04 0.05 0.01 0.04 0.01 -0.02 8 1 0.27 -0.37 -0.04 -0.17 -0.18 0.01 -0.19 -0.01 0.00 9 6 -0.09 -0.10 -0.01 -0.04 -0.04 -0.01 0.00 0.00 0.00 10 1 0.41 0.43 0.01 0.15 0.14 0.00 -0.02 -0.06 0.00 11 1 0.20 0.16 -0.01 0.09 0.06 0.02 0.02 0.01 0.03 12 6 0.00 0.03 -0.03 -0.02 0.01 -0.01 -0.10 -0.02 -0.04 13 1 0.08 -0.09 -0.02 0.10 -0.03 -0.01 0.45 0.09 -0.01 14 1 0.04 0.00 0.15 0.08 0.05 0.08 0.31 0.26 0.22 15 1 0.16 0.02 0.10 0.13 -0.02 0.05 0.38 -0.09 0.23 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 -0.01 0.01 0.01 0.04 -0.03 0.02 -0.02 0.01 -0.01 19 8 0.01 0.00 0.00 -0.04 -0.03 0.00 0.01 0.01 0.00 20 1 -0.03 -0.19 0.12 0.10 0.76 -0.44 -0.03 -0.25 0.14 37 38 39 A A A Frequencies -- 1426.4230 1427.5576 1488.0769 Red. masses -- 1.3504 1.4850 1.0763 Frc consts -- 1.6188 1.7831 1.4043 IR Inten -- 1.1242 27.4470 2.8788 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 0.27 -0.22 0.28 0.23 -0.10 0.02 -0.01 0.02 2 6 -0.02 -0.09 0.01 -0.06 -0.09 0.00 0.00 0.00 0.00 3 1 0.07 0.37 0.12 0.25 0.33 0.07 0.03 -0.01 -0.01 4 1 -0.01 0.31 -0.04 -0.03 0.29 -0.10 0.00 0.02 -0.01 5 6 -0.02 0.01 0.01 0.09 0.06 -0.01 0.00 0.00 0.00 6 1 0.13 -0.03 -0.02 -0.36 -0.22 -0.03 0.00 -0.02 0.00 7 6 0.08 0.01 -0.01 -0.10 -0.03 0.03 -0.01 0.01 0.00 8 1 -0.31 -0.03 0.03 0.41 0.07 0.00 0.02 -0.03 -0.01 9 6 -0.07 -0.05 -0.01 0.05 0.04 0.01 -0.05 0.04 -0.05 10 1 0.14 0.13 0.00 -0.09 -0.04 0.00 0.47 -0.50 -0.01 11 1 0.19 0.19 0.00 -0.17 -0.14 -0.03 0.10 -0.11 0.67 12 6 0.08 0.04 0.03 0.00 -0.02 0.00 0.01 0.00 0.00 13 1 -0.28 -0.14 0.02 -0.04 0.07 -0.01 -0.07 0.13 -0.01 14 1 -0.22 -0.20 -0.11 0.00 0.01 -0.05 -0.03 0.01 -0.13 15 1 -0.23 0.06 -0.19 -0.03 0.01 0.03 0.05 0.01 0.07 16 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.13 0.08 0.04 0.31 -0.18 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1497.6719 1505.8999 1513.1633 Red. masses -- 1.0615 1.0453 1.0519 Frc consts -- 1.4028 1.3967 1.4191 IR Inten -- 6.3758 5.9220 6.0075 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.24 0.37 0.00 -0.02 0.02 -0.02 -0.01 -0.01 2 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.63 -0.24 -0.13 0.05 -0.01 -0.01 0.02 0.01 0.00 4 1 0.08 0.28 -0.46 0.01 0.02 -0.04 0.01 -0.01 -0.03 5 6 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.10 -0.03 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 7 6 0.02 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 8 1 -0.07 0.00 0.01 -0.05 -0.02 0.00 0.00 -0.01 0.00 9 6 -0.01 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.02 10 1 -0.01 0.02 0.00 -0.07 0.09 -0.01 0.00 -0.12 -0.02 11 1 0.01 0.02 -0.02 0.07 0.05 -0.07 -0.02 -0.05 0.11 12 6 0.00 0.00 0.00 0.02 -0.04 -0.02 0.01 0.03 -0.04 13 1 -0.02 -0.05 0.00 0.12 0.60 -0.04 0.42 -0.30 0.01 14 1 0.02 0.02 0.01 -0.28 -0.24 -0.16 -0.14 -0.34 0.59 15 1 0.01 -0.03 -0.06 -0.13 0.26 0.58 -0.41 0.20 0.05 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 8 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 43 44 45 A A A Frequencies -- 1519.5056 3050.7698 3051.5965 Red. masses -- 1.0428 1.0781 1.0376 Frc consts -- 1.4186 5.9117 5.6927 IR Inten -- 11.7057 2.4378 21.7129 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.06 0.37 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.17 -0.34 -0.10 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.13 0.37 0.49 0.01 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.05 0.07 -0.02 -0.01 0.03 -0.10 0.00 0.00 0.02 7 6 0.01 0.00 0.00 -0.01 0.01 -0.07 0.00 0.00 0.01 8 1 0.02 0.01 0.00 0.07 -0.07 0.79 -0.01 0.01 -0.08 9 6 0.00 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 0.01 10 1 -0.01 -0.01 0.00 0.03 -0.01 -0.55 0.00 0.00 -0.09 11 1 0.00 0.01 -0.01 -0.13 0.15 0.06 -0.02 0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.03 13 1 0.02 -0.01 0.00 0.00 0.00 0.04 -0.04 0.03 0.69 14 1 -0.01 -0.02 0.03 0.00 0.01 0.00 0.34 -0.37 -0.14 15 1 -0.02 0.01 0.01 -0.01 -0.03 0.01 0.16 0.43 -0.17 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 8 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 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3060.3065 3068.4763 3089.1400 Red. masses -- 1.0698 1.0357 1.0860 Frc consts -- 5.9031 5.7456 6.1061 IR Inten -- 25.5398 8.2166 14.2998 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.23 -0.31 -0.26 0.04 -0.05 -0.04 2 6 0.00 0.00 0.00 0.02 0.04 -0.02 0.00 0.00 0.01 3 1 0.00 0.00 0.01 0.07 -0.16 0.63 -0.01 0.02 -0.08 4 1 0.00 0.00 0.00 -0.57 0.01 -0.15 -0.09 0.00 -0.02 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.02 -0.08 6 1 -0.02 0.05 -0.16 0.00 0.01 -0.03 0.12 -0.26 0.92 7 6 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.05 -0.05 0.54 0.00 0.00 0.00 0.02 -0.02 0.18 9 6 -0.02 0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.04 0.01 0.69 0.00 0.00 -0.01 -0.01 0.00 0.05 11 1 0.27 -0.29 -0.12 0.00 0.01 0.00 0.06 -0.07 -0.03 12 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.05 -0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 15 1 0.04 0.12 -0.05 0.00 0.00 0.00 0.01 0.02 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 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 -- 3106.3897 3125.5173 3135.3497 Red. masses -- 1.0983 1.1017 1.1021 Frc consts -- 6.2444 6.3412 6.3831 IR Inten -- 0.9135 32.6138 24.7480 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.08 0.00 0.01 -0.05 0.00 0.00 0.01 9 6 0.04 -0.05 -0.05 -0.02 0.02 0.03 0.02 -0.02 -0.01 10 1 -0.01 -0.01 0.36 0.01 0.00 -0.26 0.00 0.00 0.11 11 1 -0.51 0.56 0.20 0.19 -0.21 -0.07 -0.19 0.20 0.07 12 6 -0.02 0.02 0.03 -0.03 -0.03 0.07 0.02 -0.08 -0.01 13 1 0.01 -0.01 -0.30 0.03 -0.04 -0.63 0.00 -0.01 0.12 14 1 0.25 -0.27 -0.09 0.16 -0.18 -0.05 -0.48 0.50 0.19 15 1 0.02 0.07 -0.02 0.20 0.55 -0.20 0.21 0.52 -0.21 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 8 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 1 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 -- 3149.1381 3164.2658 3829.1442 Red. masses -- 1.1037 1.1013 1.0685 Frc consts -- 6.4486 6.4967 9.2307 IR Inten -- 12.9742 6.6716 36.5578 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 0.04 0.02 -0.42 0.60 0.49 0.00 0.00 0.00 2 6 -0.06 0.01 -0.07 0.06 -0.04 -0.06 0.00 0.00 0.00 3 1 0.06 -0.17 0.66 0.04 -0.08 0.28 0.00 0.00 0.00 4 1 0.69 0.00 0.16 -0.35 -0.01 -0.10 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.02 -0.04 0.12 0.00 -0.02 0.05 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 0.06 0.00 0.02 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.94 -0.01 -0.34 ------------------- - 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 911.774261514.739492271.35061 X 0.99241 0.12245 0.01166 Y -0.12237 0.99246 -0.00689 Z -0.01242 0.00541 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09499 0.05718 0.03813 Rotational constants (GHZ): 1.97937 1.19145 0.79457 Zero-point vibrational energy 435928.0 (Joules/Mol) 104.18930 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.72 107.05 129.73 168.55 270.09 (Kelvin) 307.18 327.04 380.35 411.14 440.87 501.91 537.68 607.51 699.11 772.57 850.22 1113.22 1260.96 1295.86 1377.52 1389.95 1485.10 1530.93 1549.76 1594.94 1654.84 1690.13 1729.78 1837.39 1857.02 1897.39 1925.58 1967.06 2001.33 2023.05 2044.80 2052.30 2053.93 2141.01 2154.81 2166.65 2177.10 2186.23 4389.37 4390.56 4403.09 4414.85 4444.58 4469.40 4496.92 4511.06 4530.90 4552.67 5509.28 Zero-point correction= 0.166036 (Hartree/Particle) Thermal correction to Energy= 0.177041 Thermal correction to Enthalpy= 0.177986 Thermal correction to Gibbs Free Energy= 0.128580 Sum of electronic and zero-point Energies= -497.695032 Sum of electronic and thermal Energies= -497.684027 Sum of electronic and thermal Enthalpies= -497.683083 Sum of electronic and thermal Free Energies= -497.732488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 111.095 38.434 103.983 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.530 Vibrational 109.318 32.473 32.462 Vibration 1 0.596 1.976 4.665 Vibration 2 0.599 1.966 4.033 Vibration 3 0.602 1.956 3.656 Vibration 4 0.608 1.935 3.147 Vibration 5 0.632 1.857 2.250 Vibration 6 0.644 1.820 2.014 Vibration 7 0.651 1.799 1.900 Vibration 8 0.671 1.738 1.633 Vibration 9 0.684 1.700 1.499 Vibration 10 0.697 1.662 1.382 Vibration 11 0.726 1.578 1.171 Vibration 12 0.745 1.526 1.065 Vibration 13 0.785 1.422 0.884 Vibration 14 0.842 1.281 0.694 Vibration 15 0.892 1.168 0.572 Vibration 16 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.720164D-59 -59.142569 -136.180797 Total V=0 0.169290D+18 17.228630 39.670387 Vib (Bot) 0.920507D-73 -73.035973 -168.171543 Vib (Bot) 1 0.382528D+01 0.582663 1.341632 Vib (Bot) 2 0.277034D+01 0.442534 1.018972 Vib (Bot) 3 0.228020D+01 0.357972 0.824262 Vib (Bot) 4 0.174553D+01 0.241927 0.557057 Vib (Bot) 5 0.106704D+01 0.028179 0.064885 Vib (Bot) 6 0.928956D+00 -0.032005 -0.073694 Vib (Bot) 7 0.867523D+00 -0.061719 -0.142113 Vib (Bot) 8 0.733139D+00 -0.134814 -0.310421 Vib (Bot) 9 0.670753D+00 -0.173437 -0.399354 Vib (Bot) 10 0.618387D+00 -0.208740 -0.480641 Vib (Bot) 11 0.529280D+00 -0.276315 -0.636238 Vib (Bot) 12 0.485935D+00 -0.313422 -0.721681 Vib (Bot) 13 0.415141D+00 -0.381805 -0.879138 Vib (Bot) 14 0.342448D+00 -0.465405 -1.071635 Vib (Bot) 15 0.295904D+00 -0.528850 -1.217721 Vib (Bot) 16 0.255037D+00 -0.593397 -1.366348 Vib (V=0) 0.216385D+04 3.335226 7.679642 Vib (V=0) 1 0.435782D+01 0.639269 1.471972 Vib (V=0) 2 0.331510D+01 0.520497 1.198489 Vib (V=0) 3 0.283437D+01 0.452457 1.041821 Vib (V=0) 4 0.231573D+01 0.364688 0.839724 Vib (V=0) 5 0.167837D+01 0.224889 0.517826 Vib (V=0) 6 0.155497D+01 0.191722 0.441455 Vib (V=0) 7 0.150130D+01 0.176467 0.406330 Vib (V=0) 8 0.138741D+01 0.142204 0.327437 Vib (V=0) 9 0.133661D+01 0.126003 0.290134 Vib (V=0) 10 0.129524D+01 0.112349 0.258694 Vib (V=0) 11 0.122811D+01 0.089236 0.205472 Vib (V=0) 12 0.119723D+01 0.078178 0.180012 Vib (V=0) 13 0.114988D+01 0.060652 0.139656 Vib (V=0) 14 0.110603D+01 0.043766 0.100776 Vib (V=0) 15 0.108100D+01 0.033825 0.077885 Vib (V=0) 16 0.106129D+01 0.025833 0.059483 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.634017D+06 5.802101 13.359832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002949 0.000001283 -0.000001313 2 6 0.000000860 -0.000005520 0.000000190 3 1 0.000000744 0.000001900 0.000002210 4 1 -0.000001286 0.000000169 -0.000000492 5 6 -0.000003943 0.000002935 0.000008567 6 1 0.000003859 -0.000001577 -0.000008627 7 6 -0.000001147 -0.000004077 0.000008231 8 1 0.000001441 -0.000001721 0.000002296 9 6 -0.000001377 0.000001362 0.000007159 10 1 -0.000000461 0.000000851 -0.000004321 11 1 -0.000000896 -0.000002450 -0.000001044 12 6 -0.000001364 0.000000579 -0.000002644 13 1 -0.000000429 0.000001022 0.000003302 14 1 0.000003361 0.000003313 -0.000000409 15 1 -0.000001278 -0.000000269 -0.000001263 16 8 -0.000031561 -0.000007975 -0.000020902 17 8 0.000026575 0.000005667 0.000017698 18 8 0.000004273 0.000000412 -0.000013416 19 8 -0.000006181 0.000004621 0.000004348 20 1 0.000005861 -0.000000524 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031561 RMS 0.000007449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031879 RMS 0.000004343 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00194 0.00218 0.00321 0.00345 0.00419 Eigenvalues --- 0.00674 0.00978 0.03483 0.03513 0.03834 Eigenvalues --- 0.04035 0.04392 0.04574 0.04597 0.04677 Eigenvalues --- 0.05413 0.05626 0.06706 0.07298 0.07365 Eigenvalues --- 0.10725 0.12262 0.12570 0.13229 0.13920 Eigenvalues --- 0.14619 0.15889 0.16726 0.17877 0.18917 Eigenvalues --- 0.19588 0.21478 0.22685 0.24518 0.27769 Eigenvalues --- 0.29119 0.29548 0.31704 0.31940 0.33093 Eigenvalues --- 0.33357 0.33503 0.33802 0.34157 0.34223 Eigenvalues --- 0.34410 0.34493 0.34790 0.34827 0.35168 Eigenvalues --- 0.36211 0.44938 0.52576 0.53740 Angle between quadratic step and forces= 78.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028783 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05515 0.00000 0.00000 0.00001 0.00001 2.05515 R2 2.05822 0.00000 0.00000 0.00001 0.00001 2.05823 R3 2.05716 0.00000 0.00000 0.00000 0.00000 2.05716 R4 2.85517 0.00000 0.00000 -0.00001 -0.00001 2.85516 R5 2.06165 0.00001 0.00000 0.00003 0.00003 2.06168 R6 2.89513 0.00000 0.00000 0.00000 0.00000 2.89513 R7 2.75703 0.00000 0.00000 0.00000 0.00000 2.75703 R8 2.06684 0.00000 0.00000 0.00000 0.00000 2.06683 R9 2.87578 0.00000 0.00000 -0.00002 -0.00002 2.87577 R10 2.68813 0.00001 0.00000 0.00005 0.00005 2.68818 R11 2.06515 0.00000 0.00000 0.00001 0.00001 2.06517 R12 2.06025 0.00000 0.00000 0.00000 0.00000 2.06025 R13 2.87591 0.00000 0.00000 0.00000 0.00000 2.87591 R14 2.06203 0.00000 0.00000 0.00001 0.00001 2.06204 R15 2.05867 0.00000 0.00000 0.00001 0.00001 2.05868 R16 2.05824 0.00000 0.00000 0.00000 0.00000 2.05824 R17 2.45648 -0.00003 0.00000 -0.00007 -0.00007 2.45641 R18 2.69380 0.00001 0.00000 0.00003 0.00003 2.69382 R19 1.81903 0.00001 0.00000 0.00001 0.00001 1.81904 A1 1.89218 0.00000 0.00000 -0.00001 -0.00001 1.89217 A2 1.90118 0.00000 0.00000 0.00000 0.00000 1.90118 A3 1.91860 0.00000 0.00000 -0.00003 -0.00003 1.91857 A4 1.90857 0.00000 0.00000 0.00001 0.00001 1.90858 A5 1.93636 0.00000 0.00000 0.00000 0.00000 1.93637 A6 1.90658 0.00000 0.00000 0.00003 0.00003 1.90660 A7 1.93546 0.00000 0.00000 0.00001 0.00001 1.93547 A8 2.01999 -0.00001 0.00000 -0.00007 -0.00007 2.01992 A9 1.90480 0.00000 0.00000 0.00006 0.00006 1.90487 A10 1.91503 0.00000 0.00000 -0.00007 -0.00007 1.91496 A11 1.85543 0.00000 0.00000 0.00003 0.00003 1.85547 A12 1.82289 0.00000 0.00000 0.00004 0.00004 1.82293 A13 1.90630 0.00000 0.00000 0.00006 0.00006 1.90636 A14 1.95906 0.00000 0.00000 0.00004 0.00004 1.95911 A15 1.92580 0.00000 0.00000 -0.00011 -0.00011 1.92569 A16 1.92581 0.00000 0.00000 0.00000 0.00000 1.92581 A17 1.89668 0.00000 0.00000 0.00000 0.00000 1.89669 A18 1.84879 0.00000 0.00000 0.00000 0.00000 1.84879 A19 1.88810 0.00000 0.00000 0.00000 0.00000 1.88809 A20 1.88279 0.00000 0.00000 0.00003 0.00003 1.88282 A21 1.97559 -0.00001 0.00000 -0.00003 -0.00003 1.97556 A22 1.86310 0.00000 0.00000 -0.00001 -0.00001 1.86310 A23 1.92674 0.00000 0.00000 0.00000 0.00000 1.92673 A24 1.92345 0.00000 0.00000 0.00001 0.00001 1.92347 A25 1.93612 0.00000 0.00000 -0.00001 -0.00001 1.93611 A26 1.93970 0.00000 0.00000 0.00001 0.00001 1.93971 A27 1.93373 0.00000 0.00000 -0.00001 -0.00001 1.93371 A28 1.88889 0.00000 0.00000 -0.00001 -0.00001 1.88888 A29 1.88045 0.00000 0.00000 0.00001 0.00001 1.88046 A30 1.88280 0.00000 0.00000 0.00001 0.00001 1.88281 A31 1.95875 0.00001 0.00000 0.00004 0.00004 1.95880 A32 1.91157 0.00000 0.00000 -0.00002 -0.00002 1.91155 A33 1.76150 0.00000 0.00000 -0.00003 -0.00003 1.76147 D1 -1.06805 0.00000 0.00000 0.00015 0.00015 -1.06791 D2 1.12766 0.00000 0.00000 0.00001 0.00001 1.12767 D3 -3.10631 0.00000 0.00000 0.00006 0.00006 -3.10625 D4 3.12242 0.00000 0.00000 0.00018 0.00018 3.12260 D5 -0.96505 0.00000 0.00000 0.00004 0.00004 -0.96501 D6 1.08416 0.00000 0.00000 0.00009 0.00009 1.08426 D7 1.01713 0.00000 0.00000 0.00015 0.00015 1.01728 D8 -3.07034 0.00000 0.00000 0.00001 0.00001 -3.07033 D9 -1.02113 0.00000 0.00000 0.00006 0.00006 -1.02106 D10 1.13213 0.00000 0.00000 -0.00035 -0.00035 1.13177 D11 -3.00940 0.00000 0.00000 -0.00028 -0.00028 -3.00969 D12 -0.95175 0.00000 0.00000 -0.00033 -0.00033 -0.95208 D13 -2.94498 0.00000 0.00000 -0.00045 -0.00045 -2.94543 D14 -0.80333 0.00000 0.00000 -0.00038 -0.00038 -0.80370 D15 1.25433 0.00000 0.00000 -0.00042 -0.00042 1.25391 D16 -0.96225 0.00000 0.00000 -0.00042 -0.00042 -0.96267 D17 1.17941 0.00000 0.00000 -0.00035 -0.00035 1.17906 D18 -3.04612 0.00000 0.00000 -0.00040 -0.00040 -3.04652 D19 1.32960 0.00000 0.00000 -0.00080 -0.00080 1.32880 D20 -0.75886 0.00000 0.00000 -0.00087 -0.00087 -0.75973 D21 -2.78354 0.00000 0.00000 -0.00082 -0.00082 -2.78436 D22 1.16596 0.00000 0.00000 -0.00021 -0.00021 1.16575 D23 -0.84337 0.00000 0.00000 -0.00021 -0.00021 -0.84358 D24 -2.97632 0.00000 0.00000 -0.00023 -0.00023 -2.97655 D25 -2.98664 0.00000 0.00000 -0.00010 -0.00010 -2.98674 D26 1.28722 0.00000 0.00000 -0.00011 -0.00011 1.28712 D27 -0.84572 0.00000 0.00000 -0.00013 -0.00013 -0.84585 D28 -0.93687 0.00000 0.00000 -0.00009 -0.00009 -0.93696 D29 -2.94619 0.00000 0.00000 -0.00010 -0.00010 -2.94629 D30 1.20405 0.00000 0.00000 -0.00012 -0.00012 1.20393 D31 1.49183 0.00000 0.00000 0.00029 0.00029 1.49212 D32 -0.59786 0.00000 0.00000 0.00028 0.00028 -0.59759 D33 -2.66704 0.00000 0.00000 0.00027 0.00027 -2.66677 D34 1.06250 0.00000 0.00000 -0.00003 -0.00003 1.06248 D35 -1.03985 0.00000 0.00000 -0.00002 -0.00002 -1.03987 D36 -3.13292 0.00000 0.00000 -0.00003 -0.00003 -3.13295 D37 -3.10137 0.00000 0.00000 -0.00006 -0.00006 -3.10142 D38 1.07947 0.00000 0.00000 -0.00005 -0.00005 1.07942 D39 -1.01360 0.00000 0.00000 -0.00006 -0.00006 -1.01366 D40 -1.04759 0.00000 0.00000 -0.00006 -0.00006 -1.04765 D41 3.13325 0.00000 0.00000 -0.00005 -0.00005 3.13319 D42 1.04018 0.00000 0.00000 -0.00006 -0.00006 1.04012 D43 1.93115 0.00000 0.00000 0.00031 0.00031 1.93146 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-8.634516D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0875 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0892 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5109 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.532 -DE/DX = 0.0 ! ! R7 R(5,16) 1.459 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0937 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5218 -DE/DX = 0.0 ! ! R10 R(7,18) 1.4225 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0928 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5219 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0912 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0894 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0892 -DE/DX = 0.0 ! ! R17 R(16,17) 1.2999 -DE/DX = 0.0 ! ! R18 R(18,19) 1.4255 -DE/DX = 0.0 ! ! R19 R(19,20) 0.9626 -DE/DX = 0.0 ! ! A1 A(1,2,3) 108.4137 -DE/DX = 0.0 ! ! A2 A(1,2,4) 108.9296 -DE/DX = 0.0 ! ! A3 A(1,2,5) 109.9278 -DE/DX = 0.0 ! ! A4 A(3,2,4) 109.3529 -DE/DX = 0.0 ! ! A5 A(3,2,5) 110.9454 -DE/DX = 0.0 ! ! A6 A(4,2,5) 109.2388 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.8936 -DE/DX = 0.0 ! ! A8 A(2,5,7) 115.7369 -DE/DX = 0.0 ! ! A9 A(2,5,16) 109.1373 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.723 -DE/DX = 0.0 ! ! A11 A(6,5,16) 106.3086 -DE/DX = 0.0 ! ! A12 A(7,5,16) 104.4438 -DE/DX = 0.0 ! ! A13 A(5,7,8) 109.2227 -DE/DX = 0.0 ! ! A14 A(5,7,9) 112.2461 -DE/DX = 0.0 ! ! A15 A(5,7,18) 110.3405 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.3408 -DE/DX = 0.0 ! ! A17 A(8,7,18) 108.6719 -DE/DX = 0.0 ! ! A18 A(9,7,18) 105.9281 -DE/DX = 0.0 ! ! A19 A(7,9,10) 108.18 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.8759 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.1929 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.748 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.3939 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.2057 -DE/DX = 0.0 ! ! A25 A(9,12,13) 110.9314 -DE/DX = 0.0 ! ! A26 A(9,12,14) 111.1365 -DE/DX = 0.0 ! ! A27 A(9,12,15) 110.7944 -DE/DX = 0.0 ! ! A28 A(13,12,14) 108.2253 -DE/DX = 0.0 ! ! A29 A(13,12,15) 107.742 -DE/DX = 0.0 ! ! A30 A(14,12,15) 107.8765 -DE/DX = 0.0 ! ! A31 A(5,16,17) 112.2284 -DE/DX = 0.0 ! ! A32 A(7,18,19) 109.5249 -DE/DX = 0.0 ! ! A33 A(18,19,20) 100.9266 -DE/DX = 0.0 ! ! D1 D(1,2,5,6) -61.195 -DE/DX = 0.0 ! ! D2 D(1,2,5,7) 64.6099 -DE/DX = 0.0 ! ! D3 D(1,2,5,16) -177.9786 -DE/DX = 0.0 ! ! D4 D(3,2,5,6) 178.9017 -DE/DX = 0.0 ! ! D5 D(3,2,5,7) -55.2934 -DE/DX = 0.0 ! ! D6 D(3,2,5,16) 62.118 -DE/DX = 0.0 ! ! D7 D(4,2,5,6) 58.2774 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -175.9177 -DE/DX = 0.0 ! ! D9 D(4,2,5,16) -58.5062 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) 64.866 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) -172.4262 -DE/DX = 0.0 ! ! D12 D(2,5,7,18) -54.5312 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -168.735 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -46.0272 -DE/DX = 0.0 ! ! D15 D(6,5,7,18) 71.8678 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) -55.1326 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 67.5752 -DE/DX = 0.0 ! ! D18 D(16,5,7,18) -174.5298 -DE/DX = 0.0 ! ! D19 D(2,5,16,17) 76.1804 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) -43.4795 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -159.4851 -DE/DX = 0.0 ! ! D22 D(5,7,9,10) 66.8043 -DE/DX = 0.0 ! ! D23 D(5,7,9,11) -48.3214 -DE/DX = 0.0 ! ! D24 D(5,7,9,12) -170.5303 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -171.1218 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) 73.7525 -DE/DX = 0.0 ! ! D27 D(8,7,9,12) -48.4564 -DE/DX = 0.0 ! ! D28 D(18,7,9,10) -53.6785 -DE/DX = 0.0 ! ! D29 D(18,7,9,11) -168.8042 -DE/DX = 0.0 ! ! D30 D(18,7,9,12) 68.987 -DE/DX = 0.0 ! ! D31 D(5,7,18,19) 85.4755 -DE/DX = 0.0 ! ! D32 D(8,7,18,19) -34.2551 -DE/DX = 0.0 ! ! D33 D(9,7,18,19) -152.8104 -DE/DX = 0.0 ! ! D34 D(7,9,12,13) 60.877 -DE/DX = 0.0 ! ! D35 D(7,9,12,14) -59.5788 -DE/DX = 0.0 ! ! D36 D(7,9,12,15) -179.5029 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.6952 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) 61.8489 -DE/DX = 0.0 ! ! D39 D(10,9,12,15) -58.0751 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) -60.0224 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) 179.5218 -DE/DX = 0.0 ! ! D42 D(11,9,12,15) 59.5977 -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 Wed Nov 15 04:08:27 2017.